Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7420. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.04874 -2.25351 1.61657 H -4.72557 -3.18419 1.19908 H -4.68727 -1.44723 1.01311 C -6.58776 -2.21537 1.65587 H -6.91093 -1.28469 2.07336 H -6.94922 -3.02165 2.25933 C -3.29041 -1.52684 3.25223 H -2.72397 -1.16225 2.4209 H -2.90572 -1.42893 4.24588 C -4.49506 -2.1126 3.04667 H -5.0615 -2.47719 3.87801 C -7.14143 -2.35628 0.22577 H -6.57499 -1.99169 -0.60557 C -8.34609 -2.94205 0.0202 H -8.73078 -3.03995 -0.97344 H -8.91253 -3.30664 0.85154 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(1,10) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 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(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A14 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A15 A(9,7,10) 120.0 estimate D2E/DX2 ! ! A16 A(1,10,7) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(10,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(10,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(10,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,10,7) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,10,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,10,7) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,10,11) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,10,7) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,10,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(8,7,10,1) 0.0 estimate D2E/DX2 ! ! D23 D(8,7,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(9,7,10,1) 179.9999 estimate D2E/DX2 ! ! D25 D(9,7,10,11) -0.0001 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 179.9998 estimate D2E/DX2 ! ! D27 D(4,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -5.048735 -2.253511 1.616567 2 1 0 -4.725568 -3.184190 1.199076 3 1 0 -4.687274 -1.447234 1.013106 4 6 0 -6.587761 -2.215373 1.655871 5 1 0 -6.910929 -1.284694 2.073362 6 1 0 -6.949222 -3.021650 2.259331 7 6 0 -3.290410 -1.526836 3.252235 8 1 0 -2.723969 -1.162249 2.420898 9 1 0 -2.905716 -1.428930 4.245877 10 6 0 -4.495062 -2.112602 3.046668 11 1 0 -5.061503 -2.477189 3.878005 12 6 0 -7.141434 -2.356282 0.225769 13 1 0 -6.574994 -1.991694 -0.605568 14 6 0 -8.346087 -2.942048 0.020203 15 1 0 -8.730783 -3.039949 -0.973439 16 1 0 -8.912526 -3.306638 0.851540 --------------------------------------------------------------------- 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 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.509019 3.003658 2.640315 3.727598 3.815302 8 H 2.691159 3.096368 2.432624 4.077159 4.203142 9 H 3.490808 3.959267 3.691218 4.569910 4.558767 10 C 1.540000 2.148263 2.148263 2.514809 2.732978 11 H 2.272510 2.790944 3.067328 2.708485 2.845902 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.569911 4.558769 4.778396 3.490808 3.959266 16 H 4.077158 4.203141 4.619116 2.691159 3.096369 6 7 8 9 10 6 H 0.000000 7 C 4.075197 0.000000 8 H 4.619116 1.070000 0.000000 9 H 4.778395 1.070000 1.853294 0.000000 10 C 2.732978 1.355200 2.105120 2.105120 0.000000 11 H 2.545589 2.105120 3.052261 2.425200 1.070000 12 C 2.148263 4.967682 5.075264 5.912914 3.875582 13 H 3.067328 5.087949 4.967682 6.108749 4.204707 14 C 2.640315 6.165121 6.367042 7.052906 4.967682 15 H 3.691219 7.052906 7.150461 7.985490 5.912915 16 H 2.432624 6.367042 6.734948 7.150460 5.075263 11 12 13 14 15 11 H 0.000000 12 C 4.204707 0.000000 13 H 4.756972 1.070000 0.000000 14 C 5.087949 1.355200 2.105120 0.000000 15 H 6.108750 2.105120 2.425200 1.070000 0.000000 16 H 4.967681 2.105120 3.052261 1.070000 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 -0.373219 4 6 0 0.604112 -0.413094 -0.239379 5 1 0 0.453883 -0.707970 -1.256915 6 1 0 0.705598 -1.284487 0.373219 7 6 0 -3.077006 0.156562 -0.098496 8 1 0 -3.131918 1.219233 -0.210816 9 1 0 -3.965228 -0.435667 -0.170794 10 6 0 -1.882488 -0.439273 0.135328 11 1 0 -1.827576 -1.501943 0.247648 12 6 0 1.882488 0.439273 -0.135327 13 1 0 1.827576 1.501943 -0.247648 14 6 0 3.077006 -0.156562 0.098496 15 1 0 3.965229 0.435667 0.170788 16 1 0 3.131918 -1.219232 0.210820 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753041 1.3077883 1.2564107 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458805135 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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(RHF) = -231.680294543 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.046820 -0.044334 2 H 0.382889 0.492632 -0.022753 -0.046820 0.003303 -0.001510 3 H 0.392744 -0.022753 0.490198 -0.044334 -0.001510 0.003005 4 C 0.235494 -0.046820 -0.044334 5.451121 0.382889 0.392744 5 H -0.046820 0.003303 -0.001510 0.382889 0.492632 -0.022753 6 H -0.044334 -0.001510 0.003005 0.392744 -0.022753 0.490198 7 C -0.085311 -0.001327 -0.000133 0.002974 0.000133 0.000064 8 H -0.001583 0.000271 0.001584 0.000020 0.000007 0.000001 9 H 0.002666 -0.000059 0.000062 -0.000074 -0.000003 0.000001 10 C 0.277539 -0.045504 -0.045351 -0.079870 0.000297 -0.001007 11 H -0.032422 0.001060 0.001724 -0.002282 0.000477 0.001669 12 C -0.079870 0.000297 -0.001007 0.277539 -0.045504 -0.045351 13 H -0.002282 0.000477 0.001669 -0.032422 0.001060 0.001724 14 C 0.002974 0.000133 0.000064 -0.085311 -0.001327 -0.000133 15 H -0.000074 -0.000003 0.000001 0.002666 -0.000059 0.000062 16 H 0.000020 0.000007 0.000001 -0.001583 0.000271 0.001584 7 8 9 10 11 12 1 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 -0.079870 2 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.000297 3 H -0.000133 0.001584 0.000062 -0.045351 0.001724 -0.001007 4 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.277539 5 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.045504 6 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.045351 7 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.000074 8 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 0.000000 9 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.000000 10 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.004563 11 H -0.038773 0.001977 -0.001300 0.398196 0.446657 0.000020 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 5.278820 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 0.398196 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.540405 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 13 14 15 16 1 C -0.002282 0.002974 -0.000074 0.000020 2 H 0.000477 0.000133 -0.000003 0.000007 3 H 0.001669 0.000064 0.000001 0.000001 4 C -0.032422 -0.085311 0.002666 -0.001583 5 H 0.001060 -0.001327 -0.000059 0.000271 6 H 0.001724 -0.000133 0.000062 0.001584 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000020 -0.000074 0.000000 0.000000 11 H 0.000001 0.000000 0.000000 0.000000 12 C 0.398196 0.540405 -0.051049 -0.054113 13 H 0.446657 -0.038773 -0.001300 0.001977 14 C -0.038773 5.213514 0.393662 0.400332 15 H -0.001300 0.393662 0.465117 -0.018968 16 H 0.001977 0.400332 -0.018968 0.463262 Mulliken charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.425466 8 H 0.207209 9 H 0.209944 10 C -0.222873 11 H 0.222995 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008191 7 C -0.008312 10 C 0.000122 12 C 0.000122 14 C -0.008312 Electronic spatial extent (au): = 948.8990 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9091 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2718 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458805135D+02 E-N=-9.599511013745D+02 KE= 2.311246842124D+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 -0.010622009 -0.000053757 0.035740286 2 1 0.002753100 -0.009153775 -0.005476937 3 1 0.005293548 0.005713187 -0.005397937 4 6 0.010622110 0.000053591 -0.035740307 5 1 -0.002753122 0.009153769 0.005476904 6 1 -0.005293552 -0.005713189 0.005397953 7 6 -0.048962983 -0.023864675 0.000272222 8 1 0.004328458 0.002630719 0.001388800 9 1 0.005379264 0.002265554 0.000007372 10 6 0.053077039 0.026465666 -0.015111588 11 1 -0.003882079 -0.003115782 -0.000328568 12 6 -0.053077017 -0.026465691 0.015111603 13 1 0.003882003 0.003115943 0.000328580 14 6 0.048962903 0.023864811 -0.000272205 15 1 -0.005379145 -0.002265781 -0.000007385 16 1 -0.004328518 -0.002630590 -0.001388792 ------------------------------------------------------------------- Cartesian Forces: Max 0.053077039 RMS 0.018709224 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 0.042840193 RMS 0.009138564 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=-1.52786225D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012002 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R9 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R10 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R11 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A14 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A15 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A16 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A17 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D3 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D4 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D7 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D8 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D11 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D12 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D13 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D14 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D15 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D16 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D17 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D18 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D19 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D20 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D21 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D24 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D25 0.00000 0.00027 0.00000 0.00547 0.00543 0.00542 D26 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 D29 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.094201 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.042597 -2.263874 1.633985 2 1 0 -4.731009 -3.217778 1.221627 3 1 0 -4.655817 -1.474676 1.002066 4 6 0 -6.593899 -2.205010 1.638453 5 1 0 -6.905487 -1.251106 2.050810 6 1 0 -6.980680 -2.994208 2.270372 7 6 0 -3.288484 -1.522580 3.264224 8 1 0 -2.699976 -1.117689 2.463730 9 1 0 -2.901599 -1.437472 4.261351 10 6 0 -4.445214 -2.099725 3.026901 11 1 0 -5.017492 -2.489826 3.847629 12 6 0 -7.191283 -2.369158 0.245537 13 1 0 -6.619005 -1.979057 -0.575191 14 6 0 -8.348012 -2.946304 0.008214 15 1 0 -8.734898 -3.031411 -0.988913 16 1 0 -8.936521 -3.351195 0.808708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166688 0.000000 5 H 2.160972 3.046917 2.492161 1.084924 0.000000 6 H 2.166689 2.492161 3.053288 1.082476 1.758484 7 C 2.506813 3.021056 2.643720 3.746279 3.824759 8 H 2.736804 3.174632 2.467634 4.126256 4.227840 9 H 3.488534 3.969402 3.701568 4.593668 4.577373 10 C 1.524476 2.142600 2.129553 2.560414 2.779542 11 H 2.225288 2.740050 3.042790 2.728853 2.885743 12 C 2.560414 2.779542 2.793031 1.524476 2.142600 13 H 2.728853 2.885743 2.568316 2.225288 2.740050 14 C 3.746280 3.824759 4.097040 2.506813 3.021055 15 H 4.593668 4.577374 4.798575 3.488534 3.969401 16 H 4.126256 4.227840 4.677941 2.736803 3.174632 6 7 8 9 10 6 H 0.000000 7 C 4.097040 0.000000 8 H 4.677942 1.072879 0.000000 9 H 4.798575 1.072933 1.836941 0.000000 10 C 2.793031 1.314322 2.080243 2.084512 0.000000 11 H 2.568316 2.065283 3.028006 2.399087 1.073907 12 C 2.129553 5.006097 5.163177 5.949470 3.917841 13 H 3.042790 5.103122 5.033467 6.124097 4.208919 14 C 2.643720 6.182833 6.424462 7.073130 5.006097 15 H 3.701568 7.073130 7.211336 8.008326 5.949470 16 H 2.467634 6.424462 6.828041 7.211335 5.163177 11 12 13 14 15 11 H 0.000000 12 C 4.208919 0.000000 13 H 4.731498 1.073907 0.000000 14 C 5.103122 1.314322 2.065283 0.000000 15 H 6.124097 2.084512 2.399087 1.072933 0.000000 16 H 5.033466 2.080243 3.028006 1.072879 1.836941 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 -0.618239 0.396741 0.250762 2 1 0 -0.458293 0.672841 1.287703 3 1 0 -0.723619 1.302451 -0.332624 4 6 0 0.618239 -0.396741 -0.250762 5 1 0 0.458293 -0.672841 -1.287703 6 1 0 0.723619 -1.302451 0.332624 7 6 0 -3.086559 0.139233 -0.103073 8 1 0 -3.187526 1.197661 -0.246617 9 1 0 -3.974190 -0.460310 -0.165084 10 6 0 -1.912591 -0.400635 0.137312 11 1 0 -1.838847 -1.463815 0.269545 12 6 0 1.912591 0.400635 -0.137312 13 1 0 1.838847 1.463816 -0.269546 14 6 0 3.086559 -0.139233 0.103073 15 1 0 3.974190 0.460309 0.165083 16 1 0 3.187526 -1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162855 1.2881835 1.2438667 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487302163 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 0.000244 -0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 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 -0.002778100 0.000187000 0.006563925 2 1 -0.000047131 -0.000543524 -0.001043954 3 1 0.000704966 -0.000740446 -0.003078906 4 6 0.002778073 -0.000186977 -0.006563918 5 1 0.000047151 0.000543534 0.001043991 6 1 -0.000704960 0.000740451 0.003078890 7 6 -0.001586025 0.000328434 0.000537510 8 1 0.002735118 0.001537412 0.001007309 9 1 0.001908302 0.000704976 -0.000787373 10 6 -0.003679671 -0.000279481 -0.005356922 11 1 -0.001667622 -0.002435924 0.000297325 12 6 0.003679694 0.000279410 0.005356904 13 1 0.001667602 0.002435959 -0.000297321 14 6 0.001586044 -0.000328470 -0.000537529 15 1 -0.001908304 -0.000704978 0.000787372 16 1 -0.002735137 -0.001537375 -0.001007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.006563925 RMS 0.002348741 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 0.004843772 RMS 0.001850572 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124849D-03 EMin= 2.34634090D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693796 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R9 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R10 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R11 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A12 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A13 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A14 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A15 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A16 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A17 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A18 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D3 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D4 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D7 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D8 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D11 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D12 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D13 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D14 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D15 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D16 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D17 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D18 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D19 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D20 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D21 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D22 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D23 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D24 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D25 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.225052 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.050160 -2.317161 1.629139 2 1 0 -4.809544 -3.307782 1.250728 3 1 0 -4.617136 -1.591069 0.947956 4 6 0 -6.586336 -2.151723 1.643298 5 1 0 -6.826952 -1.161102 2.021709 6 1 0 -7.019360 -2.877814 2.324482 7 6 0 -3.326243 -1.498280 3.256732 8 1 0 -2.761800 -1.014958 2.479848 9 1 0 -2.926118 -1.426953 4.249982 10 6 0 -4.444356 -2.143236 3.005719 11 1 0 -4.983928 -2.608919 3.813339 12 6 0 -7.192140 -2.325647 0.266719 13 1 0 -6.652568 -1.859965 -0.540902 14 6 0 -8.310254 -2.970603 0.015706 15 1 0 -8.710379 -3.041930 -0.977544 16 1 0 -8.874697 -3.453925 0.792590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.155824 3.045091 2.494214 1.087391 0.000000 6 H 2.162310 2.494214 3.053067 1.085693 1.753794 7 C 2.508289 3.081968 2.646783 3.695723 3.727457 8 H 2.766953 3.310745 2.474040 4.076657 4.093496 9 H 3.488960 4.010029 3.713469 4.551625 4.500265 10 C 1.514008 2.137644 2.137552 2.538571 2.758555 11 H 2.204595 2.661916 3.062838 2.736022 2.950059 12 C 2.538571 2.758555 2.763030 1.514008 2.137644 13 H 2.736022 2.950059 2.536136 2.204595 2.661915 14 C 3.695723 3.727457 4.051089 2.508289 3.081968 15 H 4.551625 4.500265 4.750493 3.488960 4.010029 16 H 4.076657 4.093497 4.649860 2.766953 3.310745 6 7 8 9 10 6 H 0.000000 7 C 4.051089 0.000000 8 H 4.649859 1.075055 0.000000 9 H 4.750492 1.073188 1.824860 0.000000 10 C 2.763030 1.314973 2.092976 2.089569 0.000000 11 H 2.536135 2.071534 3.042493 2.412941 1.077149 12 C 2.137552 4.956801 5.122867 5.905335 3.884033 13 H 3.062838 5.061351 4.997704 6.084940 4.187477 14 C 2.646783 6.124733 6.378235 7.021457 4.956801 15 H 3.713469 7.021458 7.172710 7.961963 5.905335 16 H 2.474040 6.378235 6.794330 7.172710 5.122867 11 12 13 14 15 11 H 0.000000 12 C 4.187476 0.000000 13 H 4.722785 1.077149 0.000000 14 C 5.061351 1.314973 2.071534 0.000000 15 H 6.084940 2.089569 2.412941 1.073188 0.000000 16 H 4.997704 2.092976 3.042493 1.075055 1.824860 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 -0.598169 0.369612 0.320051 2 1 0 -0.391499 0.517551 1.377322 3 1 0 -0.699684 1.349983 -0.135249 4 6 0 0.598169 -0.369612 -0.320051 5 1 0 0.391499 -0.517551 -1.377322 6 1 0 0.699684 -1.349983 0.135250 7 6 0 -3.056347 0.145196 -0.125499 8 1 0 -3.163817 1.200778 -0.298533 9 1 0 -3.951278 -0.442459 -0.199600 10 6 0 -1.893882 -0.397624 0.162899 11 1 0 -1.827063 -1.460702 0.323060 12 6 0 1.893882 0.397624 -0.162899 13 1 0 1.827063 1.460702 -0.323060 14 6 0 3.056347 -0.145197 0.125498 15 1 0 3.951279 0.442459 0.199600 16 1 0 3.163817 -1.200779 0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869091 1.3081807 1.2699715 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260057318 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 -0.000945 0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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(RHF) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 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 0.001200105 0.000558725 0.000469306 2 1 -0.000572035 0.000196436 0.000381907 3 1 0.000503325 -0.001039051 -0.000122875 4 6 -0.001200108 -0.000558730 -0.000469305 5 1 0.000572035 -0.000196438 -0.000381913 6 1 -0.000503325 0.001039049 0.000122875 7 6 0.000687868 0.001634587 0.000391015 8 1 -0.000094129 -0.000251553 0.000195461 9 1 -0.000065176 0.000389925 0.000150770 10 6 -0.001397620 -0.001712215 -0.001613546 11 1 0.000653270 -0.000783556 -0.000180282 12 6 0.001397598 0.001712253 0.001613551 13 1 -0.000653250 0.000783528 0.000180278 14 6 -0.000687882 -0.001634554 -0.000391007 15 1 0.000065180 -0.000389930 -0.000150771 16 1 0.000094144 0.000251525 -0.000195464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712253 RMS 0.000816023 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 0.001459752 RMS 0.000504083 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38464952D-03 EMin= 1.23155046D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845456 RMS(Int)= 0.03608776 Iteration 2 RMS(Cart)= 0.04752570 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R9 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R10 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R11 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A12 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A13 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A14 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A15 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A16 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A17 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D3 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D4 -1.09590 -0.00003 -0.01577 0.00536 -0.01040 -1.10630 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D7 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D8 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D11 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D12 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D13 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D14 -2.42967 0.00079 0.12850 0.16485 0.29335 -2.13632 D15 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D16 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D17 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D18 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D19 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D20 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D21 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D22 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D23 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D24 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D25 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D26 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.393028 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.067070 -2.414593 1.625311 2 1 0 -4.961054 -3.448695 1.304406 3 1 0 -4.557054 -1.799051 0.889390 4 6 0 -6.569427 -2.054290 1.647126 5 1 0 -6.675442 -1.020188 1.968032 6 1 0 -7.079443 -2.669833 2.383048 7 6 0 -3.399033 -1.467282 3.242723 8 1 0 -2.920625 -0.868461 2.488329 9 1 0 -2.985460 -1.385962 4.230224 10 6 0 -4.429622 -2.242516 2.978488 11 1 0 -4.886056 -2.812766 3.771903 12 6 0 -7.206875 -2.226367 0.293950 13 1 0 -6.750440 -1.656117 -0.499465 14 6 0 -8.237464 -3.001602 0.029714 15 1 0 -8.651036 -3.082922 -0.957786 16 1 0 -8.715871 -3.600423 0.784109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748365 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.156080 3.045845 2.501533 1.087928 0.000000 6 H 2.165400 2.501533 3.058059 1.086549 1.748366 7 C 2.509137 3.181664 2.643721 3.597486 3.543951 8 H 2.782544 3.496088 2.469919 3.927794 3.793730 9 H 3.489520 4.088796 3.715067 4.468095 4.343648 10 C 1.505669 2.130690 2.139447 2.527196 2.749331 11 H 2.190699 2.549230 3.073230 2.814906 3.109532 12 C 2.527196 2.749331 2.749309 1.505669 2.130690 13 H 2.814906 3.109532 2.600056 2.190699 2.549230 14 C 3.597486 3.543951 3.966181 2.509137 3.181664 15 H 4.468095 4.343647 4.671304 3.489520 4.088796 16 H 3.927794 3.793729 4.533409 2.782544 3.496089 6 7 8 9 10 6 H 0.000000 7 C 3.966181 0.000000 8 H 4.533409 1.075440 0.000000 9 H 4.671304 1.073691 1.818299 0.000000 10 C 2.749309 1.316405 2.098894 2.094309 0.000000 11 H 2.600057 2.074029 3.048083 2.420350 1.078436 12 C 2.139447 4.875565 5.003114 5.832742 3.862660 13 H 3.073230 5.027083 4.920854 6.051283 4.222111 14 C 2.643721 6.007327 6.234088 6.916510 4.875565 15 H 3.715067 6.916510 7.043945 7.867266 5.832742 16 H 2.469919 6.234088 6.629696 7.043945 5.003114 11 12 13 14 15 11 H 0.000000 12 C 4.222111 0.000000 13 H 4.801911 1.078436 0.000000 14 C 5.027083 1.316405 2.074029 0.000000 15 H 6.051282 2.094309 2.420350 1.073691 0.000000 16 H 4.920854 2.098894 3.048083 1.075440 1.818299 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 -0.561943 0.265320 0.458985 2 1 0 -0.272919 0.100969 1.494862 3 1 0 -0.664555 1.338505 0.323577 4 6 0 0.561943 -0.265320 -0.458986 5 1 0 0.272919 -0.100969 -1.494863 6 1 0 0.664555 -1.338505 -0.323578 7 6 0 -2.994273 0.182665 -0.151509 8 1 0 -3.057961 1.248530 -0.279759 9 1 0 -3.903241 -0.360600 -0.328861 10 6 0 -1.875335 -0.420370 0.190904 11 1 0 -1.856757 -1.493881 0.292165 12 6 0 1.875335 0.420370 -0.190904 13 1 0 1.856757 1.493881 -0.292164 14 6 0 2.994273 -0.182665 0.151510 15 1 0 3.903240 0.360600 0.328862 16 1 0 3.057961 -1.248530 0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481222 1.3424843 1.3195703 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512951673 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 -0.001581 0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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(RHF) = -231.692174746 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 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 0.003487524 -0.001153531 -0.003994136 2 1 -0.001173004 0.000659027 0.000555787 3 1 -0.000197659 0.000019444 0.001189666 4 6 -0.003487540 0.001153548 0.003994136 5 1 0.001173000 -0.000659032 -0.000555793 6 1 0.000197656 -0.000019442 -0.001189659 7 6 0.000176428 0.001789439 0.000131444 8 1 -0.000749423 -0.001350348 -0.000784218 9 1 -0.000844283 -0.000666904 0.000291783 10 6 0.000141223 -0.000044461 0.002525201 11 1 0.001387645 0.000121645 -0.000266641 12 6 -0.000141173 0.000044419 -0.002525210 13 1 -0.001387666 -0.000121620 0.000266646 14 6 -0.000176396 -0.001789482 -0.000131451 15 1 0.000844263 0.000666928 -0.000291777 16 1 0.000749406 0.001350369 0.000784223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994136 RMS 0.001427760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317648 RMS 0.000813543 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532037D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699609 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283411 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R9 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R10 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R11 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A12 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A13 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A14 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A15 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A16 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A17 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D3 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D4 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D7 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D8 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D11 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94802 D12 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D13 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D14 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D15 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D16 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D17 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D18 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D19 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D20 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D21 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D22 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D23 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D24 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D25 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D26 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.186605 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.078180 -2.461991 1.624894 2 1 0 -5.045501 -3.508065 1.332595 3 1 0 -4.537132 -1.897047 0.872240 4 6 0 -6.558316 -2.006892 1.647543 5 1 0 -6.590995 -0.960819 1.939842 6 1 0 -7.099364 -2.571837 2.400197 7 6 0 -3.447628 -1.449354 3.236850 8 1 0 -3.018049 -0.817614 2.480606 9 1 0 -3.018571 -1.368496 4.217586 10 6 0 -4.427546 -2.286730 2.972944 11 1 0 -4.820479 -2.911512 3.758201 12 6 0 -7.208950 -2.182154 0.299494 13 1 0 -6.816018 -1.557371 -0.485763 14 6 0 -8.188868 -3.019529 0.035588 15 1 0 -8.617927 -3.100386 -0.945148 16 1 0 -8.618448 -3.651269 0.791831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.154372 3.040684 2.496928 1.086635 0.000000 6 H 2.167567 2.496928 3.058599 1.085533 1.750926 7 C 2.506498 3.227642 2.641747 3.537389 3.435353 8 H 2.771346 3.559075 2.461632 3.826470 3.616473 9 H 3.487087 4.124242 3.711702 4.420686 4.256352 10 C 1.507077 2.136416 2.139350 2.524912 2.739681 11 H 2.195330 2.508001 3.072164 2.879807 3.200993 12 C 2.524912 2.739681 2.747351 1.507077 2.136416 13 H 2.879808 3.200994 2.674486 2.195330 2.508001 14 C 3.537389 3.435353 3.910899 2.506498 3.227642 15 H 4.420687 4.256353 4.626425 3.487087 4.124242 16 H 3.826470 3.616474 4.443073 2.771346 3.559075 6 7 8 9 10 6 H 0.000000 7 C 3.910899 0.000000 8 H 4.443073 1.074960 0.000000 9 H 4.626425 1.073532 1.822243 0.000000 10 C 2.747351 1.315706 2.094607 2.092247 0.000000 11 H 2.674485 2.072301 3.043914 2.416363 1.077673 12 C 2.139350 4.828313 4.917609 5.794202 3.859337 13 H 3.072164 5.021510 4.875567 6.047956 4.266077 14 C 2.641747 5.932359 6.128941 6.851788 4.828313 15 H 3.711702 6.851788 6.950214 7.810637 5.794202 16 H 2.461632 6.128941 6.499695 6.950214 4.917609 11 12 13 14 15 11 H 0.000000 12 C 4.266077 0.000000 13 H 4.881301 1.077673 0.000000 14 C 5.021510 1.315706 2.072301 0.000000 15 H 6.047956 2.092247 2.416363 1.073532 0.000000 16 H 4.875567 2.094607 3.043914 1.074960 1.822243 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 -0.541624 0.153556 0.531669 2 1 0 -0.208072 -0.244943 1.485984 3 1 0 -0.642733 1.228347 0.645611 4 6 0 0.541624 -0.153556 -0.531669 5 1 0 0.208071 0.244943 -1.485984 6 1 0 0.642733 -1.228347 -0.645611 7 6 0 -2.954307 0.222505 -0.144155 8 1 0 -2.976736 1.297180 -0.133698 9 1 0 -3.875692 -0.265334 -0.400154 10 6 0 -1.868335 -0.456010 0.158111 11 1 0 -1.893087 -1.533349 0.147775 12 6 0 1.868335 0.456010 -0.158111 13 1 0 1.893087 1.533349 -0.147776 14 6 0 2.954307 -0.222505 0.144155 15 1 0 3.875692 0.265334 0.400152 16 1 0 2.976736 -1.297180 0.133697 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220198 1.3653890 1.3484932 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938091254 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 -0.000968 0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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(RHF) = -231.692458178 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 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 0.001661148 -0.000609417 -0.001622019 2 1 -0.000149863 0.000558924 0.000380771 3 1 -0.000223707 0.000200018 0.000586567 4 6 -0.001661093 0.000609361 0.001622019 5 1 0.000149851 -0.000558923 -0.000380792 6 1 0.000223707 -0.000200022 -0.000586565 7 6 0.001463913 0.000191440 -0.000178834 8 1 -0.000665402 -0.000068230 -0.000192527 9 1 -0.000705618 0.000202995 0.000228155 10 6 0.000715028 -0.001823291 0.000960939 11 1 -0.000120259 0.000846253 0.000000711 12 6 -0.000715136 0.001823418 -0.000960901 13 1 0.000120314 -0.000846314 -0.000000730 14 6 -0.001463984 -0.000191360 0.000178862 15 1 0.000705654 -0.000203033 -0.000228168 16 1 0.000665448 0.000068180 0.000192512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823418 RMS 0.000802419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032728 RMS 0.000475285 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= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48872805D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877879 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R9 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R10 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R11 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A12 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A13 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A14 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A15 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A16 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A17 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D3 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D4 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D7 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D8 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D11 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D12 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D13 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D14 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D15 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D16 -1.14883 0.00031 0.01887 -0.00047 0.01840 -1.13043 D17 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D18 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96522 D19 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D20 3.01000 0.00039 0.01798 0.00427 0.02226 3.03226 D21 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D22 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D23 3.12748 0.00057 0.00434 0.01681 0.02113 -3.13457 D24 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D25 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.023949 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.077539 -2.464868 1.621288 2 1 0 -5.050611 -3.508359 1.323094 3 1 0 -4.537523 -1.894411 0.873007 4 6 0 -6.558958 -2.004016 1.651150 5 1 0 -6.585886 -0.960524 1.949344 6 1 0 -7.098973 -2.574472 2.399431 7 6 0 -3.446824 -1.454702 3.233123 8 1 0 -3.024023 -0.822350 2.473833 9 1 0 -3.031243 -1.357923 4.218019 10 6 0 -4.422666 -2.298039 2.970697 11 1 0 -4.824525 -2.910559 3.760261 12 6 0 -7.213831 -2.170844 0.301741 13 1 0 -6.811971 -1.558325 -0.487824 14 6 0 -8.189673 -3.014182 0.039314 15 1 0 -8.605253 -3.110961 -0.945581 16 1 0 -8.612474 -3.646533 0.798605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752332 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.155407 3.039855 2.495282 1.085596 0.000000 6 H 2.168805 2.495282 3.058346 1.084879 1.752332 7 C 2.505530 3.230767 2.636877 3.534086 3.427246 8 H 2.764349 3.556108 2.450029 3.816924 3.602922 9 H 3.486497 4.133136 3.707534 4.410332 4.235599 10 C 1.509170 2.138641 2.139255 2.528122 2.740735 11 H 2.199514 2.519576 3.074275 2.877226 3.191308 12 C 2.528122 2.740735 2.750524 1.509170 2.138641 13 H 2.877226 3.191308 2.671690 2.199514 2.519576 14 C 3.534086 3.427246 3.909875 2.505530 3.230767 15 H 4.410332 4.235599 4.618840 3.486497 4.133136 16 H 3.816923 3.602922 4.436292 2.764349 3.556108 6 7 8 9 10 6 H 0.000000 7 C 3.909876 0.000000 8 H 4.436292 1.074779 0.000000 9 H 4.618840 1.073356 1.824576 0.000000 10 C 2.750524 1.316189 2.093020 2.091815 0.000000 11 H 2.671690 2.072548 3.042585 2.415798 1.077072 12 C 2.139255 4.826615 4.908249 5.787238 3.863950 13 H 3.074275 5.018008 4.864321 6.039787 4.268175 14 C 2.636877 5.926805 6.116776 6.842088 4.826614 15 H 3.707534 6.842088 6.933993 7.797788 5.787237 16 H 2.450029 6.116776 6.481757 6.933994 4.908249 11 12 13 14 15 11 H 0.000000 12 C 4.268175 0.000000 13 H 4.881056 1.077072 0.000000 14 C 5.018008 1.316189 2.072548 0.000000 15 H 6.039787 2.091815 2.415798 1.073356 0.000000 16 H 4.864321 2.093020 3.042585 1.074779 1.824576 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 -0.540491 0.154145 0.534863 2 1 0 -0.201469 -0.242371 1.486892 3 1 0 -0.643983 1.228587 0.643606 4 6 0 0.540491 -0.154145 -0.534863 5 1 0 0.201470 0.242371 -1.486892 6 1 0 0.643983 -1.228587 -0.643606 7 6 0 -2.951443 0.223958 -0.143457 8 1 0 -2.966315 1.298592 -0.133900 9 1 0 -3.867097 -0.261666 -0.422458 10 6 0 -1.869413 -0.458580 0.165907 11 1 0 -1.892253 -1.535059 0.138384 12 6 0 1.869413 0.458581 -0.165907 13 1 0 1.892253 1.535059 -0.138383 14 6 0 2.951443 -0.223958 0.143457 15 1 0 3.867096 0.261666 0.422459 16 1 0 2.966315 -1.298592 0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947187 1.3670196 1.3503300 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578610329 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000040 0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 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 0.000822502 -0.000690777 -0.000274999 2 1 0.000000217 0.000034378 -0.000075383 3 1 0.000034183 0.000034766 0.000168667 4 6 -0.000822535 0.000690814 0.000274997 5 1 -0.000000211 -0.000034377 0.000075394 6 1 -0.000034184 -0.000034765 -0.000168668 7 6 -0.000210787 0.000278886 0.000026854 8 1 0.000055027 -0.000223470 -0.000024817 9 1 0.000217703 -0.000220749 -0.000040530 10 6 -0.000627462 0.000720447 0.000126657 11 1 0.000210542 -0.000163928 -0.000170693 12 6 0.000627518 -0.000720519 -0.000126673 13 1 -0.000210563 0.000163954 0.000170700 14 6 0.000210819 -0.000278922 -0.000026867 15 1 -0.000217726 0.000220774 0.000040538 16 1 -0.000055042 0.000223486 0.000024823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822535 RMS 0.000327274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552703 RMS 0.000150748 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= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94968074D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253624 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R9 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R10 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R11 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A12 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A13 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A14 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A15 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A16 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A17 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D3 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D4 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D7 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D8 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D11 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D12 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D13 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D14 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D15 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D16 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D17 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D18 0.96522 -0.00012 0.01549 -0.00034 0.01515 0.98036 D19 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D20 3.03226 -0.00009 0.01540 -0.00068 0.01471 3.04697 D21 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D22 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D23 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D24 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D25 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030566 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.074791 -2.457617 1.622646 2 1 0 -5.035579 -3.499516 1.320468 3 1 0 -4.537845 -1.878237 0.879224 4 6 0 -6.561706 -2.011266 1.649791 5 1 0 -6.600918 -0.969368 1.951970 6 1 0 -7.098652 -2.590647 2.393214 7 6 0 -3.440306 -1.455098 3.235230 8 1 0 -3.009030 -0.831482 2.473668 9 1 0 -3.021835 -1.362716 4.219352 10 6 0 -4.425258 -2.288379 2.974389 11 1 0 -4.831663 -2.897420 3.764062 12 6 0 -7.211238 -2.180504 0.298049 13 1 0 -6.804834 -1.571463 -0.491624 14 6 0 -8.196190 -3.013785 0.037208 15 1 0 -8.614662 -3.106168 -0.946914 16 1 0 -8.627467 -3.637401 0.798770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.156944 3.041502 2.496617 1.085543 0.000000 6 H 2.169674 2.496617 3.058991 1.084744 1.752422 7 C 2.505396 3.223484 2.633325 3.544866 3.445599 8 H 2.763317 3.543328 2.444427 3.833037 3.632196 9 H 3.486591 4.126089 3.704120 4.421985 4.255065 10 C 1.509219 2.138877 2.137898 2.528983 2.742011 11 H 2.199590 2.524926 3.073655 2.872013 3.182975 12 C 2.528983 2.742011 2.752483 1.509219 2.138877 13 H 2.872013 3.182975 2.666941 2.199590 2.524926 14 C 3.544866 3.445599 3.921983 2.505396 3.223484 15 H 4.421985 4.255065 4.632821 3.486591 4.126089 16 H 3.833037 3.632195 4.452656 2.763317 3.543328 6 7 8 9 10 6 H 0.000000 7 C 3.921983 0.000000 8 H 4.452656 1.074650 0.000000 9 H 4.632821 1.073382 1.824770 0.000000 10 C 2.752483 1.316254 2.092600 2.091981 0.000000 11 H 2.666941 2.072638 3.042237 2.416213 1.076884 12 C 2.137898 4.834581 4.920542 5.796248 3.864727 13 H 3.073655 5.022253 4.873260 6.045490 4.264926 14 C 2.633325 5.939299 6.132326 6.854948 4.834581 15 H 3.704120 6.854948 6.949654 7.810867 5.796248 16 H 2.444427 6.132326 6.499639 6.949654 4.920542 11 12 13 14 15 11 H 0.000000 12 C 4.264926 0.000000 13 H 4.874672 1.076884 0.000000 14 C 5.022253 1.316254 2.072638 0.000000 15 H 6.045490 2.091981 2.416213 1.073382 0.000000 16 H 4.873260 2.092600 3.042237 1.074650 1.824770 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 -0.544782 0.175225 0.524623 2 1 0 -0.212950 -0.181113 1.494836 3 1 0 -0.651189 1.252883 0.587872 4 6 0 0.544782 -0.175225 -0.524623 5 1 0 0.212950 0.181113 -1.494836 6 1 0 0.651189 -1.252883 -0.587872 7 6 0 -2.958021 0.217310 -0.147325 8 1 0 -2.977738 1.291691 -0.161055 9 1 0 -3.874369 -0.278775 -0.404923 10 6 0 -1.870761 -0.452826 0.170966 11 1 0 -1.889698 -1.529540 0.173657 12 6 0 1.870761 0.452826 -0.170966 13 1 0 1.889698 1.529540 -0.173657 14 6 0 2.958021 -0.217310 0.147325 15 1 0 3.874369 0.278775 0.404923 16 1 0 2.977738 -1.291691 0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364501 1.3627371 1.3452940 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628340414 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 0.000239 -0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 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 0.000160728 0.000054581 0.000181876 2 1 -0.000085268 -0.000029548 0.000012710 3 1 -0.000022193 0.000015602 -0.000032526 4 6 -0.000160726 -0.000054583 -0.000181876 5 1 0.000085267 0.000029547 -0.000012711 6 1 0.000022193 -0.000015602 0.000032526 7 6 -0.000148854 -0.000059294 0.000007409 8 1 0.000009875 -0.000002242 0.000010097 9 1 0.000017663 -0.000010216 -0.000011586 10 6 0.000079697 0.000118467 -0.000144765 11 1 -0.000023150 -0.000038722 -0.000000634 12 6 -0.000079697 -0.000118467 0.000144764 13 1 0.000023147 0.000038726 0.000000635 14 6 0.000148860 0.000059289 -0.000007409 15 1 -0.000017662 0.000010216 0.000011586 16 1 -0.000009879 0.000002247 -0.000010095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181876 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151907 RMS 0.000044177 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= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18219680D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325356 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R9 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R10 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R11 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A12 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A13 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A14 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A15 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A16 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A17 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D3 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D4 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D7 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D8 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D11 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D12 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D13 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D14 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D15 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D16 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D17 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D18 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D19 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D20 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D21 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D22 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D23 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D24 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D25 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008025 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.075317 -2.459443 1.622523 2 1 0 -5.039542 -3.501922 1.321867 3 1 0 -4.537544 -1.882483 0.877780 4 6 0 -6.561179 -2.009441 1.649914 5 1 0 -6.596954 -0.966961 1.950571 6 1 0 -7.098952 -2.586400 2.394658 7 6 0 -3.442394 -1.454467 3.234888 8 1 0 -3.013009 -0.828919 2.473848 9 1 0 -3.023438 -1.362290 4.218821 10 6 0 -4.425079 -2.290077 2.973567 11 1 0 -4.829559 -2.901089 3.762759 12 6 0 -7.211417 -2.178806 0.298871 13 1 0 -6.806937 -1.567794 -0.490321 14 6 0 -8.194102 -3.014416 0.037550 15 1 0 -8.613058 -3.106594 -0.946383 16 1 0 -8.623488 -3.639965 0.798589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 2.505221 3.225307 2.634105 3.542168 3.440695 8 H 2.763418 3.546667 2.445740 3.829101 3.624575 9 H 3.486361 4.127353 3.704818 4.419694 4.251030 10 C 1.508912 2.138749 2.138014 2.528584 2.741204 11 H 2.199104 2.522508 3.073424 2.873614 3.185681 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185681 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225306 15 H 4.419694 4.251030 4.629885 3.486361 4.127353 16 H 3.829101 3.624575 4.448589 2.763418 3.546667 6 7 8 9 10 6 H 0.000000 7 C 3.918887 0.000000 8 H 4.448589 1.074646 0.000000 9 H 4.629885 1.073380 1.824698 0.000000 10 C 2.751825 1.316131 2.092521 2.091899 0.000000 11 H 2.668497 2.072580 3.042209 2.416189 1.076924 12 C 2.138014 4.832225 4.917252 5.794125 3.863944 13 H 3.073424 5.020973 4.870948 6.044263 4.265380 14 C 2.634105 5.935919 6.128269 6.851884 4.832225 15 H 3.704818 6.851884 6.945959 7.808059 5.794125 16 H 2.445740 6.128269 6.495071 6.945959 4.917252 11 12 13 14 15 11 H 0.000000 12 C 4.265380 0.000000 13 H 4.876104 1.076924 0.000000 14 C 5.020973 1.316131 2.072580 0.000000 15 H 6.044263 2.091899 2.416189 1.073380 0.000000 16 H 4.870948 2.092521 3.042209 1.074646 1.824698 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 -0.543872 0.169748 0.527397 2 1 0 -0.210047 -0.197587 1.492832 3 1 0 -0.649511 1.246742 0.602559 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197587 -1.492832 6 1 0 0.649511 -1.246742 -0.602559 7 6 0 -2.956243 0.218949 -0.146530 8 1 0 -2.974881 1.293409 -0.153823 9 1 0 -3.872959 -0.274552 -0.407748 10 6 0 -1.870200 -0.454176 0.169087 11 1 0 -1.890260 -1.530906 0.165356 12 6 0 1.870200 0.454176 -0.169087 13 1 0 1.890260 1.530906 -0.165356 14 6 0 2.956243 -0.218949 0.146530 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053287 1.3639168 1.3466842 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977083345 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 -0.000056 0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 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 0.000073263 -0.000024122 0.000022794 2 1 -0.000001072 0.000001046 -0.000003427 3 1 -0.000018364 -0.000002752 -0.000007113 4 6 -0.000073263 0.000024122 -0.000022794 5 1 0.000001072 -0.000001045 0.000003427 6 1 0.000018363 0.000002752 0.000007112 7 6 0.000021518 0.000002166 0.000016107 8 1 0.000004881 0.000003190 -0.000002971 9 1 -0.000004585 0.000005843 -0.000001384 10 6 -0.000022621 -0.000002125 -0.000015984 11 1 0.000001916 -0.000008896 0.000004822 12 6 0.000022621 0.000002125 0.000015985 13 1 -0.000001915 0.000008895 -0.000004822 14 6 -0.000021521 -0.000002164 -0.000016106 15 1 0.000004586 -0.000005844 0.000001384 16 1 -0.000004880 -0.000003192 0.000002970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073263 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059775 RMS 0.000010275 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= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52203828D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017134 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R9 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R10 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R11 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A12 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A13 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A14 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A15 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A16 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A17 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D3 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D4 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D7 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D8 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D11 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D12 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D13 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D14 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D15 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D16 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D17 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D18 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D19 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D20 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D21 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D22 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D23 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D24 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D25 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036862D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,10) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0734 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3161 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,10) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9726 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.9612 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.3095 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.8227 -DE/DX = 0.0 ! ! A15 A(9,7,10) 121.8675 -DE/DX = 0.0 ! ! A16 A(1,10,7) 124.8058 -DE/DX = 0.0 ! ! A17 A(1,10,11) 115.5065 -DE/DX = 0.0 ! ! A18 A(7,10,11) 119.6797 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.2398 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 58.9374 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -58.2398 -DE/DX = 0.0 ! ! D9 D(10,1,4,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,10,7) 125.2257 -DE/DX = 0.0 ! ! D11 D(2,1,10,11) -55.8156 -DE/DX = 0.0 ! ! D12 D(3,1,10,7) 6.7722 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -174.2691 -DE/DX = 0.0 ! ! D14 D(4,1,10,7) -114.6688 -DE/DX = 0.0 ! ! D15 D(4,1,10,11) 64.2899 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 55.8156 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -125.2257 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 174.2691 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -6.7722 -DE/DX = 0.0 ! ! D22 D(8,7,10,1) -1.0921 -DE/DX = 0.0 ! ! D23 D(8,7,10,11) 179.9897 -DE/DX = 0.0 ! ! D24 D(9,7,10,1) 179.1081 -DE/DX = 0.0 ! ! D25 D(9,7,10,11) 0.1899 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.075317 -2.459443 1.622523 2 1 0 -5.039542 -3.501922 1.321867 3 1 0 -4.537544 -1.882483 0.877780 4 6 0 -6.561179 -2.009441 1.649914 5 1 0 -6.596954 -0.966961 1.950571 6 1 0 -7.098952 -2.586400 2.394658 7 6 0 -3.442394 -1.454467 3.234888 8 1 0 -3.013009 -0.828919 2.473848 9 1 0 -3.023438 -1.362290 4.218821 10 6 0 -4.425079 -2.290077 2.973567 11 1 0 -4.829559 -2.901089 3.762759 12 6 0 -7.211417 -2.178806 0.298871 13 1 0 -6.806937 -1.567794 -0.490321 14 6 0 -8.194102 -3.014416 0.037550 15 1 0 -8.613058 -3.106594 -0.946383 16 1 0 -8.623488 -3.639965 0.798589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 2.505221 3.225307 2.634105 3.542168 3.440695 8 H 2.763418 3.546667 2.445740 3.829101 3.624575 9 H 3.486361 4.127353 3.704818 4.419694 4.251030 10 C 1.508912 2.138749 2.138014 2.528584 2.741204 11 H 2.199104 2.522508 3.073424 2.873614 3.185681 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185681 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225306 15 H 4.419694 4.251030 4.629885 3.486361 4.127353 16 H 3.829101 3.624575 4.448589 2.763418 3.546667 6 7 8 9 10 6 H 0.000000 7 C 3.918887 0.000000 8 H 4.448589 1.074646 0.000000 9 H 4.629885 1.073380 1.824698 0.000000 10 C 2.751825 1.316131 2.092521 2.091899 0.000000 11 H 2.668497 2.072580 3.042209 2.416189 1.076924 12 C 2.138014 4.832225 4.917252 5.794125 3.863944 13 H 3.073424 5.020973 4.870948 6.044263 4.265380 14 C 2.634105 5.935919 6.128269 6.851884 4.832225 15 H 3.704818 6.851884 6.945959 7.808059 5.794125 16 H 2.445740 6.128269 6.495071 6.945959 4.917252 11 12 13 14 15 11 H 0.000000 12 C 4.265380 0.000000 13 H 4.876104 1.076924 0.000000 14 C 5.020973 1.316131 2.072580 0.000000 15 H 6.044263 2.091899 2.416189 1.073380 0.000000 16 H 4.870948 2.092521 3.042209 1.074646 1.824698 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 -0.543872 0.169748 0.527397 2 1 0 -0.210047 -0.197587 1.492832 3 1 0 -0.649511 1.246742 0.602559 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197587 -1.492832 6 1 0 0.649511 -1.246742 -0.602559 7 6 0 -2.956243 0.218949 -0.146530 8 1 0 -2.974881 1.293409 -0.153823 9 1 0 -3.872959 -0.274552 -0.407748 10 6 0 -1.870200 -0.454176 0.169087 11 1 0 -1.890260 -1.530906 0.165356 12 6 0 1.870200 0.454176 -0.169087 13 1 0 1.890260 1.530906 -0.165356 14 6 0 2.956243 -0.218949 0.146530 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053287 1.3639168 1.3466842 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.049134 -0.043498 2 H 0.382656 0.500985 -0.022574 -0.049134 0.003368 -0.001045 3 H 0.391661 -0.022574 0.499274 -0.043498 -0.001045 0.002813 4 C 0.234554 -0.049134 -0.043498 5.462989 0.382656 0.391661 5 H -0.049134 0.003368 -0.001045 0.382656 0.500985 -0.022574 6 H -0.043498 -0.001045 0.002813 0.391661 -0.022574 0.499274 7 C -0.080102 0.000950 0.001785 0.000763 0.000918 0.000182 8 H -0.001951 0.000058 0.002263 0.000056 0.000062 0.000003 9 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 10 C 0.273842 -0.045509 -0.049643 -0.082180 0.000959 -0.000107 11 H -0.040147 -0.000553 0.002211 -0.000137 0.000209 0.001403 12 C -0.082180 0.000959 -0.000107 0.273842 -0.045509 -0.049643 13 H -0.000137 0.000209 0.001403 -0.040147 -0.000553 0.002211 14 C 0.000763 0.000918 0.000182 -0.080102 0.000950 0.001785 15 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 16 H 0.000056 0.000062 0.000003 -0.001951 0.000058 0.002263 7 8 9 10 11 12 1 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 -0.082180 2 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.000959 3 H 0.001785 0.002263 0.000055 -0.049643 0.002211 -0.000107 4 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.273842 5 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.045509 6 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.049643 7 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.000055 8 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.000001 9 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.000001 10 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.004460 11 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.000032 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 5.268853 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 0.398238 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.544571 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.051141 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.054808 13 14 15 16 1 C -0.000137 0.000763 -0.000070 0.000056 2 H 0.000209 0.000918 -0.000010 0.000062 3 H 0.001403 0.000182 0.000000 0.000003 4 C -0.040147 -0.080102 0.002628 -0.001951 5 H -0.000553 0.000950 -0.000059 0.000058 6 H 0.002211 0.001785 0.000055 0.002263 7 C 0.000002 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C -0.000032 -0.000055 0.000001 -0.000001 11 H 0.000000 0.000002 0.000000 0.000000 12 C 0.398238 0.544571 -0.051141 -0.054808 13 H 0.459301 -0.040980 -0.002115 0.002310 14 C -0.040980 5.195556 0.396010 0.399805 15 H -0.002115 0.396010 0.466151 -0.021668 16 H 0.002310 0.399805 -0.021668 0.469531 Mulliken charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.419405 8 H 0.204339 9 H 0.210218 10 C -0.207448 11 H 0.220290 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C -0.004848 10 C 0.012842 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2375 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977083345D+02 E-N=-9.643706285608D+02 KE= 2.312831655638D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|RP2513|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-5.0753174507,-2.4594425556,1.6225233156|H,-5.03954 24427,-3.5019224764,1.3218670303|H,-4.5375443001,-1.8824833119,0.87777 98988|C,-6.5611790714,-2.0094409652,1.6499144035|H,-6.5969540809,-0.96 69610484,1.9505707001|H,-7.098952226,-2.5864002168,2.3946578114|C,-3.4 423943807,-1.4544674557,3.2348876976|H,-3.0130085174,-0.828918937,2.47 38483848|H,-3.0234382476,-1.3622896738,4.2188208953|C,-4.4250790495,-2 .2900770512,2.9735671152|H,-4.8295592819,-2.9010893715,3.7627590641|C, -7.2114174649,-2.1788064491,0.2988705976|H,-6.8069372244,-1.567794123, -0.4903213426|C,-8.1941021467,-3.0144160251,0.0375500042|H,-8.61305828 52,-3.1065937835,-0.9463831934|H,-8.62348805,-3.6399645159,0.798589317 6||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009| RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=-1.014403,-0.212362,1.22676 5,2.015026,-0.0122177,-0.9817042|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:28:27 2016.