Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 95832. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cop e opt 2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq 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 -1.14435 2.72836 1.39951 H -0.95611 3.5932 0.79825 H -2.07798 2.21222 1.3169 C -0.20027 2.28671 2.26567 H -0.38851 1.42187 2.86693 C 1.14347 3.02956 2.38458 H 0.99781 4.06717 2.16763 H 1.52311 2.92303 3.37927 C 2.15045 2.43238 1.38409 H 1.77081 2.53892 0.3894 H 2.29611 1.39478 1.60104 C 3.49419 3.17523 1.503 H 4.4093 2.66298 1.2907 C 3.51765 4.47773 1.87651 H 2.60254 4.98998 2.08881 H 4.45128 4.99387 1.95913 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 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) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -1.144345 2.728357 1.399512 2 1 0 -0.956108 3.593198 0.798250 3 1 0 -2.077981 2.212219 1.316897 4 6 0 -0.200267 2.286711 2.265671 5 1 0 -0.388505 1.421869 2.866933 6 6 0 1.143470 3.029564 2.384576 7 1 0 0.997813 4.067167 2.167633 8 1 0 1.523108 2.923027 3.379274 9 6 0 2.150449 2.432380 1.384094 10 1 0 1.770810 2.538918 0.389396 11 1 0 2.296106 1.394777 1.601037 12 6 0 3.494186 3.175234 1.502998 13 1 0 4.409298 2.662983 1.290704 14 6 0 3.517647 4.477733 1.876514 15 1 0 2.602535 4.989983 2.088811 16 1 0 4.451283 4.993872 1.959128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367700 4.234691 2.514809 3.109057 10 H 3.091012 2.952076 3.972429 2.732978 3.471114 11 H 3.695370 4.006796 4.458878 2.732978 2.968226 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.555094 5.467668 6.502974 4.726546 5.200364 14 C 5.002202 4.686101 6.062737 4.333003 5.057396 15 H 4.430485 4.034910 5.497187 3.898033 4.720512 16 H 6.062737 5.705208 7.126103 5.390697 6.083326 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.791962 3.572092 2.272510 2.790944 14 C 2.827019 2.569607 2.941697 2.509019 3.003658 15 H 2.461623 1.852819 2.665101 2.691159 3.096369 16 H 3.870547 3.581719 3.857385 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 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 2.601379 -0.368322 -0.522769 2 1 0 2.163220 -1.020500 -1.249116 3 1 0 3.641908 -0.125635 -0.580237 4 6 0 1.838451 0.150317 0.469966 5 1 0 2.276610 0.802495 1.196313 6 6 0 0.340868 -0.198972 0.552678 7 1 0 0.180177 -1.177637 0.151065 8 1 0 0.025356 -0.176685 1.574860 9 6 0 -0.471340 0.828209 -0.257766 10 1 0 -0.155828 0.805921 -1.279947 11 1 0 -0.310649 1.806874 0.143848 12 6 0 -1.968923 0.478920 -0.175054 13 1 0 -2.703247 1.255083 -0.231961 14 6 0 -2.356744 -0.811497 -0.030192 15 1 0 -1.622420 -1.587660 0.026718 16 1 0 -3.397273 -1.054185 0.027275 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7267209 1.6709307 1.5905376 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 216.7906170694 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= 8.40D-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=4722990. 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) = -231.677470893 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17734 -11.17702 -11.16558 -11.16459 -11.16005 Alpha occ. eigenvalues -- -11.15865 -1.09762 -1.03946 -0.96240 -0.87278 Alpha occ. eigenvalues -- -0.76692 -0.74036 -0.65653 -0.65142 -0.58795 Alpha occ. eigenvalues -- -0.58665 -0.55977 -0.51386 -0.50595 -0.48776 Alpha occ. eigenvalues -- -0.46271 -0.35515 -0.34914 Alpha virt. eigenvalues -- 0.17105 0.19048 0.28377 0.28712 0.29474 Alpha virt. eigenvalues -- 0.32482 0.34410 0.35121 0.37380 0.38243 Alpha virt. eigenvalues -- 0.39400 0.41429 0.44642 0.50452 0.52215 Alpha virt. eigenvalues -- 0.56696 0.59234 0.86862 0.91850 0.93243 Alpha virt. eigenvalues -- 0.95101 0.98581 0.99718 1.01530 1.05794 Alpha virt. eigenvalues -- 1.08030 1.09602 1.10166 1.10521 1.13128 Alpha virt. eigenvalues -- 1.17801 1.19809 1.31313 1.32810 1.33295 Alpha virt. eigenvalues -- 1.35580 1.39074 1.39529 1.40513 1.41633 Alpha virt. eigenvalues -- 1.45762 1.51239 1.62597 1.67128 1.68064 Alpha virt. eigenvalues -- 1.75492 1.81733 1.99783 2.10927 2.23585 Alpha virt. eigenvalues -- 2.56789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225022 0.400302 0.393975 0.526154 -0.039507 -0.091143 2 H 0.400302 0.464186 -0.018935 -0.054240 0.001976 -0.002029 3 H 0.393975 -0.018935 0.463240 -0.050282 -0.001306 0.002524 4 C 0.526154 -0.054240 -0.050282 5.296417 0.399951 0.279410 5 H -0.039507 0.001976 -0.001306 0.399951 0.444387 -0.031057 6 C -0.091143 -0.002029 0.002524 0.279410 -0.031057 5.461721 7 H 0.000616 0.001514 0.000041 -0.046009 0.001585 0.393097 8 H 0.002534 0.000058 -0.000051 -0.040229 -0.001238 0.386811 9 C 0.000011 0.000295 -0.000054 -0.090165 0.000933 0.242129 10 H 0.002267 0.000377 -0.000016 0.000408 0.000088 -0.045074 11 H 0.000392 0.000003 -0.000002 -0.001215 0.000351 -0.042666 12 C -0.000019 -0.000011 0.000001 0.005279 -0.000034 -0.076470 13 H 0.000000 0.000000 0.000000 -0.000035 0.000000 0.002051 14 C -0.000002 -0.000004 0.000000 0.000212 -0.000002 -0.016296 15 H -0.000020 0.000002 0.000000 0.000122 0.000000 -0.001300 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000210 7 8 9 10 11 12 1 C 0.000616 0.002534 0.000011 0.002267 0.000392 -0.000019 2 H 0.001514 0.000058 0.000295 0.000377 0.000003 -0.000011 3 H 0.000041 -0.000051 -0.000054 -0.000016 -0.000002 0.000001 4 C -0.046009 -0.040229 -0.090165 0.000408 -0.001215 0.005279 5 H 0.001585 -0.001238 0.000933 0.000088 0.000351 -0.000034 6 C 0.393097 0.386811 0.242129 -0.045074 -0.042666 -0.076470 7 H 0.488321 -0.023027 -0.044765 -0.001585 0.003090 -0.002251 8 H -0.023027 0.487287 -0.046278 0.003136 -0.001519 0.000361 9 C -0.044765 -0.046278 5.455905 0.383068 0.386739 0.265107 10 H -0.001585 0.003136 0.383068 0.483418 -0.023165 -0.042674 11 H 0.003090 -0.001519 0.386739 -0.023165 0.501297 -0.045023 12 C -0.002251 0.000361 0.265107 -0.042674 -0.045023 5.294684 13 H -0.000002 -0.000001 -0.030471 0.000599 -0.001698 0.402147 14 C -0.002752 0.001825 -0.084092 -0.000613 0.002832 0.531391 15 H 0.002349 0.000013 -0.002388 0.000212 0.000048 -0.053618 16 H 0.000030 -0.000046 0.002459 -0.000062 -0.000041 -0.048944 13 14 15 16 1 C 0.000000 -0.000002 -0.000020 0.000000 2 H 0.000000 -0.000004 0.000002 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000035 0.000212 0.000122 -0.000001 5 H 0.000000 -0.000002 0.000000 0.000000 6 C 0.002051 -0.016296 -0.001300 0.000210 7 H -0.000002 -0.002752 0.002349 0.000030 8 H -0.000001 0.001825 0.000013 -0.000046 9 C -0.030471 -0.084092 -0.002388 0.002459 10 H 0.000599 -0.000613 0.000212 -0.000062 11 H -0.001698 0.002832 0.000048 -0.000041 12 C 0.402147 0.531391 -0.053618 -0.048944 13 H 0.443056 -0.040224 0.001852 -0.001497 14 C -0.040224 5.245552 0.399333 0.394847 15 H 0.001852 0.399333 0.461581 -0.018658 16 H -0.001497 0.394847 -0.018658 0.459314 Mulliken charges: 1 1 C -0.420580 2 H 0.206508 3 H 0.210866 4 C -0.225776 5 H 0.223874 6 C -0.461917 7 H 0.229750 8 H 0.230365 9 C -0.438432 10 H 0.239616 11 H 0.220577 12 C -0.229926 13 H 0.224222 14 C -0.432007 15 H 0.210472 16 H 0.212388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003207 4 C -0.001902 6 C -0.001802 9 C 0.021761 12 C -0.005704 14 C -0.009146 Electronic spatial extent (au): = 801.3604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0376 Y= 0.3151 Z= 0.1006 Tot= 0.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4937 YY= -38.1834 ZZ= -40.2469 XY= 0.2640 XZ= -0.1943 YZ= 1.3357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4810 YY= 0.7912 ZZ= -1.2723 XY= 0.2640 XZ= -0.1943 YZ= 1.3357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5839 YYY= 0.5424 ZZZ= 1.1170 XYY= -4.6912 XXY= 4.2903 XXZ= -0.7011 XZZ= 4.8771 YZZ= 0.8284 YYZ= -0.0310 XYZ= 4.3069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5221 YYYY= -143.6387 ZZZZ= -98.8974 XXXY= 10.4830 XXXZ= -7.0081 YYYX= 0.2783 YYYZ= 2.9441 ZZZX= -0.5002 ZZZY= 2.5765 XXYY= -168.4671 XXZZ= -172.3892 YYZZ= -41.9359 XXYZ= 6.0469 YYXZ= -0.1450 ZZXY= -1.1258 N-N= 2.167906170694D+02 E-N=-9.716826482470D+02 KE= 2.311458046252D+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 0.032914595 -0.023498528 0.036645396 2 1 -0.004221789 0.002151139 -0.002521762 3 1 -0.003054395 0.001977241 -0.004730144 4 6 -0.024206232 0.035406284 -0.034200567 5 1 0.003034316 -0.002514812 0.002139244 6 6 -0.022864364 -0.027176523 -0.006615805 7 1 -0.006072267 0.003971562 0.000581461 8 1 0.005183561 0.001826554 0.008108363 9 6 0.022242044 0.014632960 0.013259885 10 1 -0.004151038 -0.002197122 -0.009363930 11 1 0.000081439 -0.010349051 -0.000545763 12 6 -0.015627040 0.046315051 0.012715928 13 1 0.000866865 -0.003193855 -0.001846410 14 6 0.008812549 -0.048939297 -0.015539381 15 1 0.007716374 0.006595834 0.001001223 16 1 -0.000654618 0.004992566 0.000912262 ------------------------------------------------------------------- Cartesian Forces: Max 0.048939297 RMS 0.017101300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042959612 RMS 0.011104106 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=-2.76222053D-02 EMin= 2.36824053D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.20329295 RMS(Int)= 0.01182884 Iteration 2 RMS(Cart)= 0.01751097 RMS(Int)= 0.00059426 Iteration 3 RMS(Cart)= 0.00018608 RMS(Int)= 0.00058989 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00058989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00594 0.00594 2.02794 R2 2.02201 0.00208 0.00000 0.00511 0.00511 2.02712 R3 2.56096 -0.04296 0.00000 -0.07456 -0.07456 2.48639 R4 2.02201 0.00270 0.00000 0.00665 0.00665 2.02865 R5 2.91018 -0.01021 0.00000 -0.03213 -0.03213 2.87805 R6 2.02201 0.00456 0.00000 0.01122 0.01122 2.03323 R7 2.02201 0.00920 0.00000 0.02262 0.02262 2.04463 R8 2.91018 0.00918 0.00000 0.02887 0.02887 2.93905 R9 2.02201 0.00996 0.00000 0.02450 0.02450 2.04651 R10 2.02201 0.00994 0.00000 0.02445 0.02445 2.04645 R11 2.91018 0.00354 0.00000 0.01114 0.01114 2.92132 R12 2.02201 0.00264 0.00000 0.00649 0.00649 2.02849 R13 2.56096 -0.03938 0.00000 -0.06835 -0.06835 2.49261 R14 2.02201 -0.00324 0.00000 -0.00798 -0.00798 2.01403 R15 2.02201 0.00191 0.00000 0.00469 0.00469 2.02670 A1 2.09440 -0.00685 0.00000 -0.03594 -0.03594 2.05846 A2 2.09440 0.00260 0.00000 0.01362 0.01362 2.10802 A3 2.09440 0.00425 0.00000 0.02231 0.02231 2.11671 A4 2.09440 -0.00325 0.00000 -0.00852 -0.00858 2.08582 A5 2.09440 0.01338 0.00000 0.05317 0.05312 2.14751 A6 2.09440 -0.01013 0.00000 -0.04465 -0.04470 2.04970 A7 1.91063 -0.00501 0.00000 -0.03083 -0.03110 1.87953 A8 1.91063 0.00081 0.00000 0.00691 0.00692 1.91755 A9 1.91063 0.00397 0.00000 0.01813 0.01809 1.92873 A10 1.91063 -0.00030 0.00000 -0.00920 -0.00920 1.90143 A11 1.91063 0.00366 0.00000 0.02959 0.02978 1.94042 A12 1.91063 -0.00313 0.00000 -0.01461 -0.01458 1.89605 A13 1.91063 -0.00855 0.00000 -0.02121 -0.02409 1.88654 A14 1.91063 -0.00948 0.00000 -0.03991 -0.03961 1.87103 A15 1.91063 0.03456 0.00000 0.15091 0.14993 2.06056 A16 1.91063 0.00277 0.00000 -0.03338 -0.03541 1.87522 A17 1.91063 -0.00831 0.00000 -0.01215 -0.01461 1.89602 A18 1.91063 -0.01099 0.00000 -0.04426 -0.04379 1.86685 A19 2.09440 -0.02110 0.00000 -0.08716 -0.08727 2.00712 A20 2.09440 0.03695 0.00000 0.14682 0.14670 2.24110 A21 2.09440 -0.01585 0.00000 -0.05966 -0.05979 2.03461 A22 2.09440 0.00985 0.00000 0.05166 0.05163 2.14603 A23 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09355 A24 2.09440 -0.00969 0.00000 -0.05084 -0.05086 2.04353 D1 -3.14159 -0.00054 0.00000 -0.00711 -0.00700 3.13460 D2 0.00000 -0.00133 0.00000 -0.02678 -0.02690 -0.02690 D3 0.00000 -0.00053 0.00000 -0.00697 -0.00686 -0.00686 D4 -3.14159 -0.00133 0.00000 -0.02664 -0.02676 3.11484 D5 0.52360 0.00206 0.00000 0.00823 0.00796 0.53156 D6 2.61799 -0.00088 0.00000 -0.01768 -0.01775 2.60024 D7 -1.57080 -0.00179 0.00000 -0.02024 -0.02015 -1.59094 D8 -2.61799 0.00126 0.00000 -0.01144 -0.01155 -2.62954 D9 -0.52360 -0.00168 0.00000 -0.03735 -0.03726 -0.56086 D10 1.57080 -0.00258 0.00000 -0.03991 -0.03966 1.53114 D11 1.04720 -0.00458 0.00000 -0.02524 -0.02502 1.02218 D12 -1.04720 0.00307 0.00000 0.05307 0.05272 -0.99448 D13 3.14159 0.00117 0.00000 0.03931 0.03982 -3.10177 D14 -1.04720 -0.00311 0.00000 -0.01671 -0.01675 -1.06395 D15 3.14159 0.00453 0.00000 0.06160 0.06099 -3.08061 D16 1.04720 0.00264 0.00000 0.04784 0.04809 1.09529 D17 3.14159 -0.00307 0.00000 -0.01462 -0.01453 3.12707 D18 1.04720 0.00457 0.00000 0.06369 0.06321 1.11041 D19 -1.04720 0.00268 0.00000 0.04993 0.05031 -0.99688 D20 2.61799 -0.00079 0.00000 -0.01462 -0.01553 2.60247 D21 -0.52360 -0.00202 0.00000 -0.04491 -0.04566 -0.56925 D22 -1.57080 0.00481 0.00000 0.04438 0.04457 -1.52622 D23 1.57080 0.00359 0.00000 0.01409 0.01445 1.58524 D24 0.52360 -0.00361 0.00000 -0.03105 -0.03058 0.49302 D25 -2.61799 -0.00483 0.00000 -0.06134 -0.06071 -2.67870 D26 0.00000 0.00032 0.00000 0.00979 0.00991 0.00992 D27 -3.14159 0.00109 0.00000 0.02383 0.02395 -3.11764 D28 -3.14159 -0.00091 0.00000 -0.02050 -0.02062 3.12098 D29 0.00000 -0.00013 0.00000 -0.00646 -0.00658 -0.00658 Item Value Threshold Converged? Maximum Force 0.042960 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.822285 0.001800 NO RMS Displacement 0.208778 0.001200 NO Predicted change in Energy=-1.552070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225247 2.588717 1.387765 2 1 0 -1.154467 3.496268 0.819458 3 1 0 -2.097577 1.978856 1.254331 4 6 0 -0.268728 2.239781 2.221128 5 1 0 -0.363613 1.330753 2.784247 6 6 0 1.001399 3.057133 2.416675 7 1 0 0.755271 4.090161 2.243716 8 1 0 1.357352 2.946155 3.432374 9 6 0 2.115073 2.574460 1.444232 10 1 0 1.744340 2.675387 0.431717 11 1 0 2.267299 1.518568 1.630436 12 6 0 3.501552 3.252463 1.532471 13 1 0 4.331896 2.622090 1.276705 14 6 0 3.784291 4.501446 1.848613 15 1 0 3.037670 5.218936 2.100896 16 1 0 4.802988 4.836818 1.846662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073142 0.000000 3 H 1.072704 1.838779 0.000000 4 C 1.315743 2.080379 2.085058 0.000000 5 H 2.067619 3.029076 2.401523 1.073517 0.000000 6 C 2.497203 2.718768 3.481002 1.522999 2.231313 7 H 2.628582 2.455264 3.684459 2.114945 3.026287 8 H 3.313308 3.665950 4.197151 2.147142 2.447716 9 C 3.340829 3.453979 4.258783 2.529444 3.079989 10 H 3.120896 3.037643 3.990260 2.728404 3.433060 11 H 3.660872 4.034534 4.405163 2.701944 2.878932 12 C 4.775367 4.716603 5.748885 3.964188 4.494376 13 H 5.558354 5.574356 6.461608 4.712095 5.097847 14 C 5.382043 5.144014 6.427519 4.656271 5.304132 15 H 5.059552 4.709955 6.130705 4.452200 5.210917 16 H 6.450129 6.192212 7.492436 5.710265 6.313899 6 7 8 9 10 6 C 0.000000 7 H 1.075937 0.000000 8 H 1.081972 1.756178 0.000000 9 C 1.555278 2.187598 2.159863 0.000000 10 H 2.153544 2.502635 3.037601 1.082967 0.000000 11 H 2.141929 3.045559 2.472447 1.082937 1.746036 12 C 2.659086 2.957983 2.881155 1.545897 2.152318 13 H 3.546972 3.985297 3.687797 2.223654 2.722553 14 C 3.186413 3.082243 3.288961 2.581296 3.082773 15 H 2.986554 2.550269 3.124393 2.876741 3.305828 16 H 4.236068 4.135113 4.238100 3.536255 4.003646 11 12 13 14 15 11 H 0.000000 12 C 2.130580 0.000000 13 H 2.367583 1.073433 0.000000 14 C 3.353569 1.319031 2.039345 0.000000 15 H 3.808874 2.098882 3.016276 1.065778 0.000000 16 H 4.181776 2.074278 2.334908 1.072484 1.824006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708312 -0.304609 -0.524993 2 1 0 2.352221 -1.010392 -1.250736 3 1 0 3.724908 0.028427 -0.604442 4 6 0 1.918095 0.135170 0.430691 5 1 0 2.297490 0.836154 1.149801 6 6 0 0.459823 -0.284262 0.561242 7 1 0 0.371270 -1.284097 0.173778 8 1 0 0.169140 -0.284407 1.603436 9 6 0 -0.461964 0.701534 -0.211678 10 1 0 -0.154073 0.705930 -1.249946 11 1 0 -0.276882 1.691668 0.185979 12 6 0 -1.989047 0.469056 -0.150296 13 1 0 -2.586318 1.358606 -0.215301 14 6 0 -2.640911 -0.674129 -0.060594 15 1 0 -2.150284 -1.618877 -0.009417 16 1 0 -3.713322 -0.679563 -0.049390 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0235863 1.5016011 1.4561419 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 213.8652148135 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.016207 -0.001811 0.009335 Ang= -2.15 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=4722819. 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) = -231.686158137 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0020 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 0.001298944 -0.001840438 0.002591298 2 1 -0.002798362 0.000570204 -0.001844450 3 1 -0.001176342 0.001663016 -0.001708641 4 6 0.004137270 0.002724613 -0.001204719 5 1 0.002205806 -0.001672815 0.000776201 6 6 0.001247763 -0.004923205 -0.000604456 7 1 0.003303599 0.006308350 -0.000560305 8 1 0.000301607 0.002259035 0.001442903 9 6 0.009715186 0.003366911 0.002778490 10 1 0.000194906 -0.001199967 -0.002066333 11 1 -0.000490333 -0.002065562 -0.002190147 12 6 -0.010291709 0.001570814 0.002825898 13 1 -0.001045824 -0.005054663 -0.001268151 14 6 -0.002758933 -0.008308700 -0.002231218 15 1 -0.003818755 0.004152814 0.002595513 16 1 -0.000024825 0.002449591 0.000668117 ------------------------------------------------------------------- Cartesian Forces: Max 0.010291709 RMS 0.003381591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018218464 RMS 0.004180881 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= -8.69D-03 DEPred=-1.55D-02 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0539D+00 Trust test= 5.60D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01236 0.01242 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03475 Eigenvalues --- 0.04219 0.05296 0.05375 0.08933 0.10031 Eigenvalues --- 0.12594 0.13309 0.15121 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16105 0.21247 0.21979 Eigenvalues --- 0.22026 0.25814 0.28276 0.28519 0.34451 Eigenvalues --- 0.36497 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38674 Eigenvalues --- 0.52723 0.54645 RFO step: Lambda=-3.33189597D-03 EMin= 2.36115589D-03 Quartic linear search produced a step of -0.23464. Iteration 1 RMS(Cart)= 0.09201079 RMS(Int)= 0.00280874 Iteration 2 RMS(Cart)= 0.00443455 RMS(Int)= 0.00014069 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00014045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00127 -0.00139 0.00467 0.00327 2.03122 R2 2.02712 0.00022 -0.00120 0.00223 0.00103 2.02815 R3 2.48639 0.00266 0.01750 -0.02303 -0.00554 2.48086 R4 2.02865 0.00163 -0.00156 0.00563 0.00407 2.03273 R5 2.87805 -0.00366 0.00754 -0.02053 -0.01299 2.86506 R6 2.03323 0.00539 -0.00263 0.01490 0.01227 2.04549 R7 2.04463 0.00122 -0.00531 0.01036 0.00506 2.04969 R8 2.93905 -0.00522 -0.00677 -0.00413 -0.01091 2.92814 R9 2.04651 0.00175 -0.00575 0.01210 0.00635 2.05286 R10 2.04645 0.00157 -0.00574 0.01170 0.00597 2.05242 R11 2.92132 -0.01822 -0.00261 -0.04463 -0.04725 2.87408 R12 2.02849 0.00246 -0.00152 0.00728 0.00576 2.03425 R13 2.49261 -0.00278 0.01604 -0.02848 -0.01245 2.48016 R14 2.01403 0.00609 0.00187 0.00964 0.01151 2.02554 R15 2.02670 0.00074 -0.00110 0.00314 0.00204 2.02874 A1 2.05846 -0.00391 0.00843 -0.02915 -0.02072 2.03774 A2 2.10802 0.00246 -0.00320 0.01564 0.01244 2.12046 A3 2.11671 0.00145 -0.00524 0.01350 0.00826 2.12497 A4 2.08582 0.00034 0.00201 0.00061 0.00263 2.08844 A5 2.14751 0.00342 -0.01246 0.02891 0.01644 2.16396 A6 2.04970 -0.00376 0.01049 -0.02945 -0.01896 2.03073 A7 1.87953 0.00411 0.00730 0.02114 0.02850 1.90803 A8 1.91755 0.00070 -0.00162 0.00616 0.00451 1.92206 A9 1.92873 -0.00276 -0.00425 -0.00112 -0.00532 1.92340 A10 1.90143 -0.00139 0.00216 -0.01493 -0.01296 1.88847 A11 1.94042 -0.00181 -0.00699 -0.00596 -0.01302 1.92740 A12 1.89605 0.00116 0.00342 -0.00528 -0.00189 1.89416 A13 1.88654 0.00498 0.00565 -0.00248 0.00312 1.88966 A14 1.87103 0.00585 0.00929 0.01859 0.02812 1.89915 A15 2.06056 -0.01687 -0.03518 -0.01446 -0.04955 2.01101 A16 1.87522 -0.00325 0.00831 -0.00542 0.00319 1.87842 A17 1.89602 0.00469 0.00343 -0.00665 -0.00324 1.89278 A18 1.86685 0.00531 0.01027 0.01128 0.02193 1.88877 A19 2.00712 0.00009 0.02048 -0.03331 -0.01304 1.99408 A20 2.24110 -0.00976 -0.03442 0.01410 -0.02053 2.22056 A21 2.03461 0.00968 0.01403 0.02006 0.03387 2.06848 A22 2.14603 -0.00096 -0.01211 0.01109 -0.00113 2.14490 A23 2.09355 0.00294 0.00020 0.01365 0.01374 2.10729 A24 2.04353 -0.00198 0.01193 -0.02445 -0.01262 2.03091 D1 3.13460 -0.00011 0.00164 -0.00522 -0.00363 3.13097 D2 -0.02690 -0.00026 0.00631 -0.00170 0.00467 -0.02223 D3 -0.00686 0.00017 0.00161 0.00189 0.00345 -0.00341 D4 3.11484 0.00002 0.00628 0.00542 0.01175 3.12659 D5 0.53156 -0.00142 -0.00187 -0.04960 -0.05142 0.48014 D6 2.60024 -0.00029 0.00416 -0.05173 -0.04749 2.55276 D7 -1.59094 -0.00015 0.00473 -0.05504 -0.05033 -1.64127 D8 -2.62954 -0.00153 0.00271 -0.04584 -0.04316 -2.67270 D9 -0.56086 -0.00040 0.00874 -0.04797 -0.03922 -0.60008 D10 1.53114 -0.00025 0.00931 -0.05128 -0.04206 1.48907 D11 1.02218 0.00203 0.00587 -0.03731 -0.03153 0.99065 D12 -0.99448 0.00034 -0.01237 -0.03925 -0.05169 -1.04617 D13 -3.10177 0.00005 -0.00934 -0.05929 -0.06859 3.11283 D14 -1.06395 -0.00013 0.00393 -0.05921 -0.05526 -1.11921 D15 -3.08061 -0.00182 -0.01431 -0.06114 -0.07542 3.12716 D16 1.09529 -0.00212 -0.01128 -0.08119 -0.09231 1.00297 D17 3.12707 0.00194 0.00341 -0.03376 -0.03043 3.09663 D18 1.11041 0.00025 -0.01483 -0.03569 -0.05059 1.05982 D19 -0.99688 -0.00005 -0.01181 -0.05574 -0.06749 -1.06437 D20 2.60247 0.00127 0.00364 0.11680 0.12063 2.72310 D21 -0.56925 0.00174 0.01071 0.15268 0.16314 -0.40611 D22 -1.52622 -0.00066 -0.01046 0.09677 0.08663 -1.43959 D23 1.58524 -0.00019 -0.00339 0.13265 0.12914 1.71438 D24 0.49302 0.00066 0.00718 0.09298 0.10030 0.59332 D25 -2.67870 0.00113 0.01424 0.12886 0.14281 -2.53589 D26 0.00992 0.00080 -0.00233 0.00717 0.00452 0.01444 D27 -3.11764 -0.00017 -0.00562 -0.01860 -0.02454 3.14100 D28 3.12098 0.00113 0.00484 0.04275 0.04790 -3.11430 D29 -0.00658 0.00016 0.00155 0.01698 0.01884 0.01226 Item Value Threshold Converged? Maximum Force 0.018218 0.000450 NO RMS Force 0.004181 0.000300 NO Maximum Displacement 0.250882 0.001800 NO RMS Displacement 0.091258 0.001200 NO Predicted change in Energy=-2.008247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209486 2.634012 1.396315 2 1 0 -1.153447 3.533984 0.811282 3 1 0 -2.099489 2.043619 1.290498 4 6 0 -0.238384 2.280845 2.206076 5 1 0 -0.329686 1.378975 2.785185 6 6 0 1.047043 3.065573 2.380764 7 1 0 0.861006 4.110066 2.166107 8 1 0 1.396009 2.987063 3.404735 9 6 0 2.146285 2.507832 1.441847 10 1 0 1.774445 2.545948 0.421851 11 1 0 2.322017 1.464948 1.689059 12 6 0 3.478041 3.240352 1.496307 13 1 0 4.321561 2.647929 1.185957 14 6 0 3.689176 4.476261 1.884204 15 1 0 2.904909 5.119846 2.230070 16 1 0 4.679500 4.890738 1.881171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073251 1.829162 0.000000 4 C 1.312814 2.086420 2.087648 0.000000 5 H 2.068363 3.036270 2.409989 1.075673 0.000000 6 C 2.499461 2.743144 3.483352 1.516125 2.214397 7 H 2.656736 2.495083 3.715027 2.134550 3.043002 8 H 3.308625 3.677614 4.192683 2.146337 2.438813 9 C 3.358451 3.512667 4.273757 2.514401 3.034685 10 H 3.140251 3.114550 4.001781 2.702817 3.372617 11 H 3.731477 4.138870 4.476989 2.736539 2.870612 12 C 4.727637 4.691072 5.708184 3.903362 4.429979 13 H 5.535062 5.558883 6.450272 4.687055 5.079554 14 C 5.256311 5.048767 6.307050 4.511006 5.153271 15 H 4.878807 4.582376 5.948947 4.235657 4.976432 16 H 6.325191 6.083479 7.376292 5.576978 6.183984 6 7 8 9 10 6 C 0.000000 7 H 1.082429 0.000000 8 H 1.084647 1.755438 0.000000 9 C 1.549507 2.177991 2.155344 0.000000 10 H 2.153244 2.514610 3.038979 1.086328 0.000000 11 H 2.160095 3.059211 2.473433 1.086095 1.753343 12 C 2.592790 2.837940 2.835686 1.520896 2.130467 13 H 3.510620 3.882522 3.687390 2.194751 2.661213 14 C 3.036030 2.865679 3.128633 2.539863 3.087196 15 H 2.773880 2.280633 2.864504 2.831859 3.342537 16 H 4.095798 3.907881 4.089810 3.505485 4.008366 11 12 13 14 15 11 H 0.000000 12 C 2.127346 0.000000 13 H 2.377126 1.076479 0.000000 14 C 3.312885 1.312445 2.056758 0.000000 15 H 3.740419 2.097472 3.034378 1.071868 0.000000 16 H 4.163012 2.077354 2.375213 1.073565 1.823018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685916 -0.295272 -0.518206 2 1 0 2.357513 -0.966566 -1.290779 3 1 0 3.710586 0.021617 -0.556940 4 6 0 1.873020 0.109323 0.429942 5 1 0 2.235580 0.773717 1.194274 6 6 0 0.413635 -0.290898 0.522960 7 1 0 0.276776 -1.257355 0.055110 8 1 0 0.114469 -0.372238 1.562355 9 6 0 -0.478076 0.773842 -0.164173 10 1 0 -0.144969 0.884997 -1.192177 11 1 0 -0.331536 1.727769 0.333974 12 6 0 -1.967281 0.465071 -0.171526 13 1 0 -2.598250 1.332428 -0.263053 14 6 0 -2.534254 -0.713994 -0.067312 15 1 0 -1.974759 -1.620486 0.051598 16 1 0 -3.603170 -0.812305 -0.084473 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6982159 1.5671997 1.5047814 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 215.6338992933 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= 8.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.019344 0.002254 -0.003751 Ang= -2.27 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=4722862. 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) = -231.688781791 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.003095087 0.001078717 -0.001599395 2 1 -0.001013645 0.000037547 -0.000289914 3 1 -0.000115437 0.000286663 -0.000951120 4 6 0.003497806 0.000834783 0.004664269 5 1 0.001115703 -0.000934302 -0.000604726 6 6 -0.000041267 -0.003096403 -0.001140562 7 1 0.000807545 0.000214327 -0.000941960 8 1 -0.000529868 0.001414333 -0.000081650 9 6 0.002465429 0.004234392 0.000468713 10 1 -0.000018582 -0.002355499 0.000055104 11 1 -0.001463897 0.000251394 -0.001285521 12 6 -0.001605254 -0.007723887 0.001625192 13 1 -0.000080910 0.000470160 -0.002127064 14 6 0.000920453 0.003226928 0.002379464 15 1 -0.000340852 0.000921028 -0.000108144 16 1 -0.000502139 0.001139820 -0.000062687 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723887 RMS 0.001989916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005644643 RMS 0.001317939 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-03 DEPred=-2.01D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1888D+00 Trust test= 1.31D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00238 0.00245 0.01251 0.01306 Eigenvalues --- 0.02678 0.02682 0.02683 0.02739 0.03773 Eigenvalues --- 0.04222 0.05331 0.05395 0.08821 0.09634 Eigenvalues --- 0.12411 0.13021 0.15403 0.15999 0.16000 Eigenvalues --- 0.16000 0.16029 0.16315 0.21322 0.22002 Eigenvalues --- 0.22222 0.24306 0.28252 0.28526 0.30902 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37876 Eigenvalues --- 0.53926 0.56880 RFO step: Lambda=-2.01679119D-03 EMin= 1.90736197D-03 Quartic linear search produced a step of 0.18649. Iteration 1 RMS(Cart)= 0.11859753 RMS(Int)= 0.00413232 Iteration 2 RMS(Cart)= 0.00801881 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00010705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03122 0.00014 0.00061 0.00071 0.00132 2.03254 R2 2.02815 0.00003 0.00019 0.00032 0.00051 2.02867 R3 2.48086 0.00525 -0.00103 0.00751 0.00648 2.48734 R4 2.03273 0.00036 0.00076 0.00142 0.00218 2.03491 R5 2.86506 -0.00115 -0.00242 -0.00591 -0.00833 2.85673 R6 2.04549 0.00025 0.00229 0.00145 0.00374 2.04924 R7 2.04969 -0.00035 0.00094 -0.00002 0.00092 2.05061 R8 2.92814 -0.00108 -0.00203 -0.00323 -0.00526 2.92288 R9 2.05286 -0.00013 0.00118 0.00074 0.00192 2.05479 R10 2.05242 -0.00077 0.00111 -0.00117 -0.00006 2.05236 R11 2.87408 -0.00229 -0.00881 -0.00931 -0.01812 2.85595 R12 2.03425 0.00029 0.00107 0.00124 0.00231 2.03656 R13 2.48016 0.00564 -0.00232 0.00842 0.00610 2.48626 R14 2.02554 0.00077 0.00215 0.00218 0.00433 2.02986 R15 2.02874 -0.00002 0.00038 0.00016 0.00054 2.02929 A1 2.03774 -0.00127 -0.00386 -0.01023 -0.01410 2.02364 A2 2.12046 0.00080 0.00232 0.00611 0.00842 2.12888 A3 2.12497 0.00048 0.00154 0.00417 0.00570 2.13067 A4 2.08844 0.00007 0.00049 0.00101 0.00131 2.08976 A5 2.16396 0.00112 0.00307 0.00777 0.01066 2.17462 A6 2.03073 -0.00119 -0.00354 -0.00913 -0.01284 2.01789 A7 1.90803 0.00036 0.00531 0.00685 0.01220 1.92023 A8 1.92206 -0.00077 0.00084 -0.00358 -0.00273 1.91933 A9 1.92340 0.00158 -0.00099 0.01027 0.00927 1.93268 A10 1.88847 -0.00001 -0.00242 -0.00639 -0.00887 1.87960 A11 1.92740 -0.00118 -0.00243 -0.00768 -0.01019 1.91721 A12 1.89416 -0.00001 -0.00035 0.00009 -0.00029 1.89386 A13 1.88966 0.00068 0.00058 0.00399 0.00449 1.89416 A14 1.89915 0.00079 0.00524 -0.00023 0.00510 1.90425 A15 2.01101 -0.00278 -0.00924 -0.00609 -0.01531 1.99569 A16 1.87842 -0.00147 0.00060 -0.01978 -0.01924 1.85918 A17 1.89278 0.00170 -0.00061 0.01599 0.01529 1.90807 A18 1.88877 0.00110 0.00409 0.00473 0.00891 1.89769 A19 1.99408 0.00117 -0.00243 0.00252 -0.00033 1.99376 A20 2.22056 -0.00244 -0.00383 -0.00690 -0.01115 2.20941 A21 2.06848 0.00127 0.00632 0.00499 0.01089 2.07937 A22 2.14490 -0.00019 -0.00021 0.00060 0.00027 2.14517 A23 2.10729 0.00126 0.00256 0.00891 0.01136 2.11865 A24 2.03091 -0.00106 -0.00235 -0.00912 -0.01159 2.01932 D1 3.13097 0.00005 -0.00068 0.01125 0.01064 -3.14158 D2 -0.02223 -0.00046 0.00087 -0.02677 -0.02597 -0.04820 D3 -0.00341 -0.00018 0.00064 0.00213 0.00284 -0.00057 D4 3.12659 -0.00070 0.00219 -0.03589 -0.03377 3.09282 D5 0.48014 -0.00040 -0.00959 -0.12491 -0.13451 0.34563 D6 2.55276 -0.00066 -0.00886 -0.13069 -0.13959 2.41317 D7 -1.64127 -0.00017 -0.00939 -0.12635 -0.13582 -1.77709 D8 -2.67270 -0.00089 -0.00805 -0.16172 -0.16968 -2.84238 D9 -0.60008 -0.00115 -0.00731 -0.16750 -0.17476 -0.77485 D10 1.48907 -0.00066 -0.00784 -0.16316 -0.17100 1.31808 D11 0.99065 0.00000 -0.00588 0.08547 0.07956 1.07021 D12 -1.04617 0.00095 -0.00964 0.10688 0.09719 -0.94898 D13 3.11283 0.00083 -0.01279 0.10510 0.09232 -3.07804 D14 -1.11921 -0.00071 -0.01031 0.07519 0.06491 -1.05429 D15 3.12716 0.00023 -0.01406 0.09660 0.08255 -3.07348 D16 1.00297 0.00012 -0.01722 0.09482 0.07768 1.08065 D17 3.09663 0.00000 -0.00568 0.08738 0.08168 -3.10487 D18 1.05982 0.00095 -0.00944 0.10879 0.09931 1.15913 D19 -1.06437 0.00083 -0.01259 0.10701 0.09444 -0.96993 D20 2.72310 0.00096 0.02250 0.16658 0.18901 2.91211 D21 -0.40611 0.00018 0.03042 0.10674 0.13715 -0.26896 D22 -1.43959 0.00124 0.01616 0.17973 0.19585 -1.24373 D23 1.71438 0.00046 0.02408 0.11988 0.14400 1.85838 D24 0.59332 0.00100 0.01870 0.16744 0.18615 0.77947 D25 -2.53589 0.00022 0.02663 0.10759 0.13429 -2.40160 D26 0.01444 0.00002 0.00084 0.01572 0.01661 0.03105 D27 3.14100 0.00084 -0.00458 0.04760 0.04306 -3.09912 D28 -3.11430 -0.00079 0.00893 -0.04635 -0.03746 3.13143 D29 0.01226 0.00003 0.00351 -0.01448 -0.01100 0.00125 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.423956 0.001800 NO RMS Displacement 0.118316 0.001200 NO Predicted change in Energy=-1.500462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265053 2.615276 1.451276 2 1 0 -1.307344 3.521626 0.873700 3 1 0 -2.126000 1.977174 1.387650 4 6 0 -0.220228 2.307887 2.190427 5 1 0 -0.216294 1.390605 2.754465 6 6 0 1.044032 3.132402 2.274709 7 1 0 0.849204 4.145876 1.941759 8 1 0 1.385487 3.183141 3.303471 9 6 0 2.166004 2.503866 1.415363 10 1 0 1.838871 2.487257 0.378527 11 1 0 2.303522 1.468327 1.712488 12 6 0 3.495598 3.216237 1.508926 13 1 0 4.323842 2.662868 1.097544 14 6 0 3.707163 4.421770 1.991547 15 1 0 2.925044 5.029601 2.407053 16 1 0 4.685652 4.864081 1.982523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075571 0.000000 3 H 1.073523 1.821997 0.000000 4 C 1.316241 2.094935 2.094228 0.000000 5 H 2.073165 3.044489 2.420583 1.076828 0.000000 6 C 2.505461 2.764650 3.488628 1.511715 2.202826 7 H 2.655822 2.486189 3.723190 2.140964 3.063869 8 H 3.283057 3.642760 4.177951 2.140855 2.465826 9 C 3.433053 3.659696 4.324288 2.516592 2.950913 10 H 3.286567 3.348699 4.122950 2.748644 3.327375 11 H 3.757452 4.237682 4.470471 2.702332 2.727861 12 C 4.798778 4.854382 5.757807 3.885473 4.320004 13 H 5.600280 5.700686 6.492673 4.687108 4.997687 14 C 5.317730 5.215853 6.353467 4.464578 5.016325 15 H 4.929441 4.747449 5.989119 4.165020 4.819854 16 H 6.383591 6.240807 7.422042 5.535793 6.057227 6 7 8 9 10 6 C 0.000000 7 H 1.084410 0.000000 8 H 1.085136 1.751776 0.000000 9 C 1.546723 2.169620 2.153039 0.000000 10 H 2.154875 2.484784 3.040578 1.087345 0.000000 11 H 2.161377 3.055630 2.512887 1.086065 1.741715 12 C 2.569752 2.838128 2.770208 1.511306 2.134001 13 H 3.516153 3.871062 3.710894 2.186906 2.592857 14 C 2.972359 2.871677 2.940327 2.526958 3.136031 15 H 2.674899 2.303602 2.565777 2.817610 3.429024 16 H 4.042954 3.903308 3.932117 3.498701 4.040576 11 12 13 14 15 11 H 0.000000 12 C 2.125481 0.000000 13 H 2.426268 1.077702 0.000000 14 C 3.281906 1.315672 2.067189 0.000000 15 H 3.681220 2.102487 3.045140 1.074158 0.000000 16 H 4.156754 2.087082 2.399882 1.073853 1.818616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755893 -0.234181 -0.454950 2 1 0 2.538220 -0.864856 -1.298585 3 1 0 3.763143 0.131309 -0.389250 4 6 0 1.841718 0.070829 0.441568 5 1 0 2.099281 0.705680 1.272341 6 6 0 0.394722 -0.361403 0.373312 7 1 0 0.292532 -1.213010 -0.290215 8 1 0 0.052334 -0.666611 1.356744 9 6 0 -0.500770 0.799199 -0.120095 10 1 0 -0.181841 1.080260 -1.120899 11 1 0 -0.337334 1.667529 0.511433 12 6 0 -1.978397 0.482353 -0.136596 13 1 0 -2.614094 1.343522 -0.261978 14 6 0 -2.525397 -0.711571 -0.057048 15 1 0 -1.949449 -1.610830 0.058848 16 1 0 -3.589401 -0.844348 -0.115576 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2024278 1.5631176 1.4840013 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 215.7714995349 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= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998976 -0.044930 0.004166 -0.003193 Ang= -5.19 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=4722779. 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) = -231.690176844 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.000751096 0.000846298 -0.000177791 2 1 0.000642693 -0.000301905 0.000387889 3 1 0.000073131 -0.000087712 0.000826400 4 6 0.001005965 -0.000433353 -0.001418430 5 1 0.000003764 -0.000026869 -0.000375217 6 6 -0.001010063 0.000179931 0.000542782 7 1 -0.000376636 -0.001068248 -0.000732110 8 1 -0.000455671 0.000187072 0.000130126 9 6 -0.002054624 0.000280409 0.002370481 10 1 0.000813950 -0.000127721 0.000285956 11 1 -0.000319573 -0.000215520 0.000460588 12 6 0.001159967 -0.000581957 -0.004069280 13 1 0.000111197 0.001095466 0.000439199 14 6 0.000376576 0.002061327 0.001034196 15 1 0.000701887 -0.000968866 -0.000272777 16 1 0.000078532 -0.000838354 0.000567988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069280 RMS 0.001001338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436893 RMS 0.000766141 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 Update second derivatives using D2CorX and points 3 4 DE= -1.40D-03 DEPred=-1.50D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 1.4270D+00 1.8647D+00 Trust test= 9.30D-01 RLast= 6.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00232 0.00257 0.01267 0.01597 Eigenvalues --- 0.02679 0.02681 0.02702 0.02988 0.03888 Eigenvalues --- 0.04173 0.05277 0.05425 0.08908 0.09567 Eigenvalues --- 0.12474 0.13002 0.15682 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16321 0.21479 0.21967 Eigenvalues --- 0.22429 0.25428 0.28178 0.28499 0.32883 Eigenvalues --- 0.37110 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37366 0.38940 Eigenvalues --- 0.54214 0.55438 RFO step: Lambda=-1.12073048D-03 EMin= 1.42492804D-03 Quartic linear search produced a step of 0.24336. Iteration 1 RMS(Cart)= 0.11051322 RMS(Int)= 0.00519604 Iteration 2 RMS(Cart)= 0.00799467 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00004530 RMS(Int)= 0.00009824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 -0.00049 0.00032 -0.00078 -0.00046 2.03207 R2 2.02867 -0.00006 0.00013 0.00013 0.00026 2.02892 R3 2.48734 -0.00045 0.00158 -0.00288 -0.00130 2.48603 R4 2.03491 -0.00017 0.00053 0.00030 0.00083 2.03574 R5 2.85673 -0.00077 -0.00203 -0.00584 -0.00787 2.84886 R6 2.04924 -0.00071 0.00091 -0.00012 0.00079 2.05002 R7 2.05061 -0.00001 0.00022 0.00118 0.00141 2.05202 R8 2.92288 -0.00011 -0.00128 -0.00122 -0.00250 2.92038 R9 2.05479 -0.00052 0.00047 0.00001 0.00048 2.05526 R10 2.05236 0.00029 -0.00001 0.00211 0.00209 2.05446 R11 2.85595 0.00236 -0.00441 0.00264 -0.00177 2.85418 R12 2.03656 -0.00064 0.00056 -0.00087 -0.00031 2.03625 R13 2.48626 0.00091 0.00148 -0.00077 0.00071 2.48697 R14 2.02986 -0.00116 0.00105 -0.00199 -0.00093 2.02893 R15 2.02929 -0.00028 0.00013 -0.00041 -0.00028 2.02901 A1 2.02364 0.00084 -0.00343 0.00123 -0.00223 2.02140 A2 2.12888 -0.00045 0.00205 -0.00061 0.00141 2.13029 A3 2.13067 -0.00039 0.00139 -0.00061 0.00075 2.13142 A4 2.08976 -0.00004 0.00032 0.00039 0.00055 2.09031 A5 2.17462 -0.00015 0.00259 0.00370 0.00614 2.18076 A6 2.01789 0.00021 -0.00313 -0.00264 -0.00592 2.01197 A7 1.92023 -0.00031 0.00297 -0.00338 -0.00040 1.91983 A8 1.91933 -0.00002 -0.00067 0.00064 -0.00003 1.91930 A9 1.93268 -0.00029 0.00226 -0.00195 0.00030 1.93298 A10 1.87960 0.00021 -0.00216 0.00295 0.00079 1.88039 A11 1.91721 0.00013 -0.00248 -0.00206 -0.00456 1.91265 A12 1.89386 0.00031 -0.00007 0.00403 0.00395 1.89781 A13 1.89416 -0.00071 0.00109 -0.00316 -0.00205 1.89211 A14 1.90425 -0.00109 0.00124 -0.00110 0.00008 1.90433 A15 1.99569 0.00344 -0.00373 0.01568 0.01193 2.00763 A16 1.85918 0.00045 -0.00468 -0.00508 -0.00977 1.84941 A17 1.90807 -0.00146 0.00372 -0.00886 -0.00513 1.90294 A18 1.89769 -0.00081 0.00217 0.00112 0.00324 1.90093 A19 1.99376 0.00051 -0.00008 0.00113 0.00065 1.99440 A20 2.20941 0.00102 -0.00271 0.00626 0.00315 2.21255 A21 2.07937 -0.00150 0.00265 -0.00541 -0.00316 2.07620 A22 2.14517 -0.00007 0.00007 0.00097 0.00089 2.14606 A23 2.11865 -0.00044 0.00276 -0.00044 0.00218 2.12082 A24 2.01932 0.00052 -0.00282 -0.00020 -0.00317 2.01615 D1 -3.14158 -0.00016 0.00259 -0.01646 -0.01388 3.12772 D2 -0.04820 0.00035 -0.00632 0.02137 0.01506 -0.03314 D3 -0.00057 0.00023 0.00069 -0.00096 -0.00028 -0.00085 D4 3.09282 0.00075 -0.00822 0.03686 0.02866 3.12147 D5 0.34563 -0.00075 -0.03273 -0.14376 -0.17648 0.16915 D6 2.41317 -0.00070 -0.03397 -0.14181 -0.17577 2.23739 D7 -1.77709 -0.00051 -0.03305 -0.13762 -0.17068 -1.94777 D8 -2.84238 -0.00026 -0.04129 -0.10727 -0.14856 -2.99094 D9 -0.77485 -0.00021 -0.04253 -0.10531 -0.14785 -0.92270 D10 1.31808 -0.00003 -0.04161 -0.10113 -0.14276 1.17532 D11 1.07021 -0.00022 0.01936 0.00317 0.02252 1.09273 D12 -0.94898 0.00021 0.02365 0.01152 0.03517 -0.91381 D13 -3.07804 -0.00029 0.02247 0.00006 0.02251 -3.05553 D14 -1.05429 0.00026 0.01580 0.01007 0.02587 -1.02843 D15 -3.07348 0.00070 0.02009 0.01842 0.03851 -3.03497 D16 1.08065 0.00020 0.01890 0.00696 0.02586 1.10651 D17 -3.10487 -0.00023 0.01988 0.00533 0.02521 -3.07966 D18 1.15913 0.00020 0.02417 0.01369 0.03786 1.19698 D19 -0.96993 -0.00030 0.02298 0.00222 0.02520 -0.94473 D20 2.91211 0.00011 0.04600 0.12759 0.17357 3.08569 D21 -0.26896 0.00085 0.03338 0.18726 0.22070 -0.04826 D22 -1.24373 0.00048 0.04766 0.12772 0.17533 -1.06841 D23 1.85838 0.00123 0.03504 0.18738 0.22245 2.08083 D24 0.77947 -0.00023 0.04530 0.11743 0.16268 0.94215 D25 -2.40160 0.00052 0.03268 0.17710 0.20980 -2.19180 D26 0.03105 -0.00020 0.00404 -0.02113 -0.01703 0.01402 D27 -3.09912 -0.00115 0.01048 -0.05842 -0.04789 3.13618 D28 3.13143 0.00063 -0.00911 0.04132 0.03215 -3.11961 D29 0.00125 -0.00033 -0.00268 0.00402 0.00129 0.00255 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.401108 0.001800 NO RMS Displacement 0.114765 0.001200 NO Predicted change in Energy=-8.361356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315952 2.602656 1.496170 2 1 0 -1.432236 3.519145 0.945851 3 1 0 -2.163606 1.943714 1.491572 4 6 0 -0.209140 2.314081 2.146071 5 1 0 -0.137256 1.390684 2.696230 6 6 0 1.025452 3.178733 2.175525 7 1 0 0.812749 4.144480 1.729502 8 1 0 1.334220 3.349409 3.202495 9 6 0 2.186934 2.500934 1.414074 10 1 0 1.896013 2.389951 0.372001 11 1 0 2.322033 1.492010 1.795864 12 6 0 3.507452 3.230919 1.481676 13 1 0 4.321071 2.720799 0.992916 14 6 0 3.740396 4.385059 2.069626 15 1 0 2.982573 4.938123 2.591716 16 1 0 4.718797 4.827295 2.070138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075326 0.000000 3 H 1.073659 1.820631 0.000000 4 C 1.315553 2.094916 2.094153 0.000000 5 H 2.073245 3.044856 2.421392 1.077267 0.000000 6 C 2.505106 2.769153 3.487571 1.507550 2.195482 7 H 2.638755 2.458680 3.709268 2.137322 3.069277 8 H 3.239228 3.574148 4.139810 2.137732 2.501629 9 C 3.505324 3.788718 4.386765 2.512351 2.877227 10 H 3.409651 3.561127 4.234746 2.754043 3.245729 11 H 3.815532 4.350441 4.518583 2.684266 2.620883 12 C 4.864169 4.977017 5.815315 3.885237 4.259753 13 H 5.660676 5.808624 6.550081 4.692335 4.954510 14 C 5.391889 5.363655 6.414948 4.460228 4.939139 15 H 5.013176 4.920661 6.054747 4.155867 4.725312 16 H 6.457294 6.388308 7.484467 5.532321 5.981933 6 7 8 9 10 6 C 0.000000 7 H 1.084826 0.000000 8 H 1.085880 1.753219 0.000000 9 C 1.545400 2.165439 2.155338 0.000000 10 H 2.152383 2.468733 3.041031 1.087598 0.000000 11 H 2.161087 3.052530 2.530675 1.087171 1.736427 12 C 2.577687 2.856122 2.774561 1.510369 2.129634 13 H 3.531200 3.857169 3.768112 2.186379 2.525055 14 C 2.972770 2.957141 2.854057 2.528422 3.203769 15 H 2.664393 2.466053 2.369415 2.821307 3.549778 16 H 4.045944 3.979885 3.862866 3.500386 4.097855 11 12 13 14 15 11 H 0.000000 12 C 2.127847 0.000000 13 H 2.480081 1.077537 0.000000 14 C 3.233640 1.316050 2.065490 0.000000 15 H 3.597969 2.102910 3.043725 1.073664 0.000000 16 H 4.116287 2.088554 2.399149 1.073704 1.816260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814492 -0.217520 -0.393508 2 1 0 2.676245 -0.848648 -1.253096 3 1 0 3.811475 0.149501 -0.238379 4 6 0 1.826410 0.074507 0.424473 5 1 0 2.009234 0.700355 1.282023 6 6 0 0.400496 -0.384500 0.254797 7 1 0 0.340537 -1.124245 -0.536423 8 1 0 0.049464 -0.850466 1.170651 9 6 0 -0.522604 0.808695 -0.080509 10 1 0 -0.205146 1.232153 -1.030653 11 1 0 -0.375678 1.591343 0.659637 12 6 0 -1.994055 0.476603 -0.156417 13 1 0 -2.631215 1.326606 -0.336991 14 6 0 -2.541525 -0.712158 -0.018168 15 1 0 -1.970099 -1.598622 0.182847 16 1 0 -3.604104 -0.851743 -0.083613 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6787650 1.5430604 1.4554732 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 215.5061435741 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.018475 0.002472 -0.002351 Ang= -2.15 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=4722649. 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) = -231.690815987 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.001761643 0.001222126 -0.000297830 2 1 0.001052398 -0.000387718 -0.000094259 3 1 0.000542185 -0.000450864 0.000509464 4 6 -0.000135517 -0.001036150 0.000915365 5 1 -0.000263745 -0.000181834 -0.000681849 6 6 0.001376482 0.001671839 -0.000576642 7 1 0.000223368 -0.000571054 0.000082699 8 1 -0.001011607 -0.000685960 0.000211718 9 6 -0.002748145 -0.000279130 -0.001128906 10 1 0.000398549 0.000369601 0.000311073 11 1 0.000808608 0.000225304 0.001004591 12 6 0.001694199 -0.000995138 0.000092355 13 1 -0.000362318 0.000944889 -0.000529491 14 6 0.000259717 0.001054091 0.002240272 15 1 -0.000141891 -0.000317363 -0.001293330 16 1 0.000069362 -0.000582638 -0.000765232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748145 RMS 0.000927087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366878 RMS 0.000514487 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= -6.39D-04 DEPred=-8.36D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 2.4000D+00 1.8930D+00 Trust test= 7.64D-01 RLast= 6.31D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00159 0.00230 0.00349 0.01267 0.01640 Eigenvalues --- 0.02676 0.02682 0.02706 0.03214 0.03898 Eigenvalues --- 0.04191 0.05313 0.05386 0.08911 0.09673 Eigenvalues --- 0.12522 0.13069 0.15670 0.15986 0.16000 Eigenvalues --- 0.16002 0.16026 0.16274 0.21449 0.21882 Eigenvalues --- 0.22454 0.24874 0.28330 0.28456 0.31762 Eigenvalues --- 0.37079 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37306 0.38036 Eigenvalues --- 0.54135 0.55368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.69508094D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98893 0.01107 Iteration 1 RMS(Cart)= 0.06039406 RMS(Int)= 0.00132825 Iteration 2 RMS(Cart)= 0.00225373 RMS(Int)= 0.00003400 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00003397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 -0.00040 0.00001 -0.00097 -0.00096 2.03111 R2 2.02892 -0.00015 0.00000 -0.00026 -0.00026 2.02866 R3 2.48603 0.00017 0.00001 -0.00121 -0.00120 2.48484 R4 2.03574 -0.00021 -0.00001 -0.00016 -0.00017 2.03557 R5 2.84886 0.00094 0.00009 0.00067 0.00076 2.84962 R6 2.05002 -0.00059 -0.00001 -0.00073 -0.00074 2.04929 R7 2.05202 -0.00020 -0.00002 0.00028 0.00026 2.05228 R8 2.92038 -0.00017 0.00003 -0.00123 -0.00120 2.91918 R9 2.05526 -0.00044 -0.00001 -0.00054 -0.00054 2.05472 R10 2.05446 0.00024 -0.00002 0.00171 0.00168 2.05614 R11 2.85418 0.00137 0.00002 0.00252 0.00254 2.85673 R12 2.03625 -0.00048 0.00000 -0.00105 -0.00105 2.03520 R13 2.48697 0.00025 -0.00001 -0.00091 -0.00092 2.48606 R14 2.02893 -0.00069 0.00001 -0.00166 -0.00165 2.02728 R15 2.02901 -0.00018 0.00000 -0.00039 -0.00039 2.02862 A1 2.02140 0.00115 0.00002 0.00548 0.00547 2.02688 A2 2.13029 -0.00056 -0.00002 -0.00250 -0.00255 2.12774 A3 2.13142 -0.00059 -0.00001 -0.00282 -0.00286 2.12857 A4 2.09031 -0.00014 -0.00001 -0.00137 -0.00138 2.08893 A5 2.18076 -0.00068 -0.00007 -0.00051 -0.00058 2.18018 A6 2.01197 0.00082 0.00007 0.00190 0.00196 2.01393 A7 1.91983 -0.00002 0.00000 -0.00049 -0.00049 1.91934 A8 1.91930 -0.00076 0.00000 -0.00698 -0.00698 1.91232 A9 1.93298 0.00024 0.00000 0.00002 0.00001 1.93299 A10 1.88039 0.00021 -0.00001 0.00294 0.00292 1.88331 A11 1.91265 -0.00021 0.00005 -0.00113 -0.00108 1.91157 A12 1.89781 0.00055 -0.00004 0.00579 0.00575 1.90356 A13 1.89211 -0.00015 0.00002 0.00119 0.00122 1.89333 A14 1.90433 -0.00030 0.00000 -0.00073 -0.00072 1.90362 A15 2.00763 0.00133 -0.00013 0.00763 0.00750 2.01513 A16 1.84941 0.00058 0.00011 0.00367 0.00376 1.85317 A17 1.90294 -0.00072 0.00006 -0.00602 -0.00598 1.89696 A18 1.90093 -0.00078 -0.00004 -0.00594 -0.00598 1.89495 A19 1.99440 0.00018 -0.00001 -0.00035 -0.00042 1.99398 A20 2.21255 0.00033 -0.00003 0.00334 0.00323 2.21579 A21 2.07620 -0.00051 0.00004 -0.00285 -0.00288 2.07332 A22 2.14606 -0.00021 -0.00001 -0.00028 -0.00043 2.14563 A23 2.12082 -0.00077 -0.00002 -0.00381 -0.00398 2.11685 A24 2.01615 0.00101 0.00004 0.00459 0.00449 2.02064 D1 3.12772 0.00057 0.00015 0.01888 0.01904 -3.13642 D2 -0.03314 0.00051 -0.00017 0.01985 0.01969 -0.01345 D3 -0.00085 0.00005 0.00000 0.00351 0.00352 0.00267 D4 3.12147 -0.00001 -0.00032 0.00448 0.00416 3.12564 D5 0.16915 -0.00002 0.00195 -0.08257 -0.08062 0.08853 D6 2.23739 -0.00025 0.00195 -0.08353 -0.08159 2.15581 D7 -1.94777 0.00010 0.00189 -0.08084 -0.07895 -2.02672 D8 -2.99094 -0.00009 0.00164 -0.08167 -0.08003 -3.07097 D9 -0.92270 -0.00031 0.00164 -0.08263 -0.08100 -1.00369 D10 1.17532 0.00003 0.00158 -0.07994 -0.07836 1.09697 D11 1.09273 0.00013 -0.00025 -0.07395 -0.07420 1.01853 D12 -0.91381 -0.00032 -0.00039 -0.07855 -0.07893 -0.99275 D13 -3.05553 -0.00001 -0.00025 -0.07561 -0.07586 -3.13139 D14 -1.02843 0.00014 -0.00029 -0.07259 -0.07288 -1.10131 D15 -3.03497 -0.00030 -0.00043 -0.07719 -0.07761 -3.11258 D16 1.10651 0.00001 -0.00029 -0.07426 -0.07454 1.03197 D17 -3.07966 -0.00031 -0.00028 -0.07884 -0.07913 3.12440 D18 1.19698 -0.00076 -0.00042 -0.08344 -0.08386 1.11312 D19 -0.94473 -0.00045 -0.00028 -0.08051 -0.08079 -1.02552 D20 3.08569 0.00019 -0.00192 0.07381 0.07190 -3.12560 D21 -0.04826 -0.00025 -0.00244 0.05173 0.04928 0.00102 D22 -1.06841 0.00037 -0.00194 0.07608 0.07414 -0.99427 D23 2.08083 -0.00007 -0.00246 0.05401 0.05152 2.13235 D24 0.94215 0.00024 -0.00180 0.07397 0.07219 1.01434 D25 -2.19180 -0.00019 -0.00232 0.05189 0.04957 -2.14223 D26 0.01402 -0.00059 0.00019 -0.01537 -0.01519 -0.00118 D27 3.13618 0.00053 0.00053 0.01709 0.01761 -3.12940 D28 -3.11961 -0.00105 -0.00036 -0.03839 -0.03873 3.12484 D29 0.00255 0.00007 -0.00001 -0.00592 -0.00593 -0.00338 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.199271 0.001800 NO RMS Displacement 0.059872 0.001200 NO Predicted change in Energy=-1.846801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327238 2.640902 1.498532 2 1 0 -1.436108 3.589152 1.004364 3 1 0 -2.178381 1.987755 1.461104 4 6 0 -0.214721 2.299966 2.110970 5 1 0 -0.143043 1.338218 2.590780 6 6 0 1.025104 3.154866 2.187780 7 1 0 0.834260 4.124950 1.742227 8 1 0 1.294448 3.312368 3.228013 9 6 0 2.204907 2.474848 1.458442 10 1 0 1.918772 2.305866 0.423156 11 1 0 2.370857 1.490628 1.891630 12 6 0 3.509907 3.237541 1.481992 13 1 0 4.314690 2.753436 0.954868 14 6 0 3.735747 4.401134 2.052746 15 1 0 2.979226 4.948189 2.581220 16 1 0 4.701072 4.868175 2.003602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074817 0.000000 3 H 1.073521 1.823198 0.000000 4 C 1.314919 2.092454 2.091832 0.000000 5 H 2.071788 3.042274 2.416747 1.077179 0.000000 6 C 2.504542 2.765256 3.486046 1.507952 2.197086 7 H 2.633223 2.446649 3.704408 2.137031 3.072628 8 H 3.211729 3.532302 4.115472 2.133151 2.523830 9 C 3.536273 3.834690 4.410269 2.512165 2.843763 10 H 3.435879 3.638660 4.238537 2.720394 3.144204 11 H 3.892758 4.436668 4.596527 2.718152 2.613759 12 C 4.873831 4.981448 5.824004 3.891981 4.263905 13 H 5.669178 5.811415 6.557630 4.696570 4.954839 14 C 5.388820 5.339148 6.414931 4.474873 4.971514 15 H 5.004140 4.881458 6.051424 4.175586 4.772897 16 H 6.446423 6.348177 7.477834 5.547274 6.022527 6 7 8 9 10 6 C 0.000000 7 H 1.084437 0.000000 8 H 1.086019 1.754885 0.000000 9 C 1.544763 2.163803 2.159110 0.000000 10 H 2.152520 2.495032 3.044676 1.087311 0.000000 11 H 2.160658 3.053376 2.502661 1.088062 1.739370 12 C 2.584419 2.830955 2.821781 1.511715 2.126232 13 H 3.535900 3.822875 3.821185 2.186866 2.494686 14 C 2.986470 2.931096 2.920035 2.531254 3.216692 15 H 2.681305 2.445917 2.435719 2.824468 3.572629 16 H 4.059814 3.946256 3.940153 3.500865 4.099321 11 12 13 14 15 11 H 0.000000 12 C 2.125309 0.000000 13 H 2.500138 1.076983 0.000000 14 C 3.218684 1.315565 2.062867 0.000000 15 H 3.577761 2.101486 3.040629 1.072790 0.000000 16 H 4.104907 2.085646 2.391915 1.073497 1.817911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815167 -0.271731 -0.391831 2 1 0 2.662373 -0.997160 -1.170059 3 1 0 3.813225 0.110628 -0.291198 4 6 0 1.835362 0.126078 0.389669 5 1 0 2.027714 0.858770 1.155487 6 6 0 0.407911 -0.350706 0.294911 7 1 0 0.327633 -1.133410 -0.451368 8 1 0 0.099204 -0.766571 1.249476 9 6 0 -0.535092 0.815183 -0.076223 10 1 0 -0.207118 1.235440 -1.023885 11 1 0 -0.426919 1.608285 0.660776 12 6 0 -1.999544 0.456649 -0.186293 13 1 0 -2.637052 1.280079 -0.460957 14 6 0 -2.539938 -0.728176 0.000455 15 1 0 -1.966138 -1.596538 0.260416 16 1 0 -3.596111 -0.883311 -0.112809 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497613 1.5401369 1.4489875 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 215.3348545899 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.027228 -0.000626 -0.000969 Ang= 3.12 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=4722622. 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) = -231.690928026 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.001432805 0.000528188 -0.001320395 2 1 0.000214225 0.000039845 0.000257340 3 1 0.000178863 -0.000104334 0.000298257 4 6 0.000573355 -0.001227509 0.000834053 5 1 -0.000254335 0.000140749 0.000148364 6 6 0.001490360 0.001042026 -0.000470884 7 1 -0.000115491 -0.000346847 0.000220080 8 1 0.000086062 -0.000042797 -0.000010893 9 6 -0.001053137 -0.000997801 -0.000626615 10 1 0.000126022 0.000321681 0.000282065 11 1 0.000079452 0.000292952 0.000270372 12 6 0.000199733 -0.000170516 -0.001090195 13 1 0.000085208 -0.000353052 0.000568668 14 6 -0.000206392 0.001819413 0.000113039 15 1 -0.000140972 -0.000545942 0.000424070 16 1 0.000169850 -0.000396056 0.000102675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819413 RMS 0.000634308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356118 RMS 0.000383048 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 5 6 DE= -1.12D-04 DEPred=-1.85D-04 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 3.1837D+00 1.0363D+00 Trust test= 6.07D-01 RLast= 3.45D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00232 0.00353 0.01269 0.01684 Eigenvalues --- 0.02666 0.02682 0.02684 0.03669 0.03985 Eigenvalues --- 0.04198 0.05179 0.05375 0.08830 0.09710 Eigenvalues --- 0.12556 0.13106 0.14715 0.15985 0.16000 Eigenvalues --- 0.16001 0.16035 0.16276 0.21350 0.21887 Eigenvalues --- 0.22454 0.25649 0.28019 0.28412 0.32240 Eigenvalues --- 0.36955 0.37213 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37338 0.37976 Eigenvalues --- 0.54254 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.33516412D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72080 0.25615 0.02305 Iteration 1 RMS(Cart)= 0.01627587 RMS(Int)= 0.00012555 Iteration 2 RMS(Cart)= 0.00019574 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00010 0.00028 -0.00065 -0.00038 2.03074 R2 2.02866 -0.00009 0.00007 -0.00035 -0.00028 2.02838 R3 2.48484 0.00136 0.00036 0.00204 0.00240 2.48724 R4 2.03557 -0.00008 0.00003 -0.00041 -0.00039 2.03519 R5 2.84962 0.00093 -0.00003 0.00372 0.00369 2.85330 R6 2.04929 -0.00038 0.00019 -0.00143 -0.00124 2.04805 R7 2.05228 0.00000 -0.00011 -0.00025 -0.00036 2.05192 R8 2.91918 -0.00057 0.00039 -0.00165 -0.00126 2.91792 R9 2.05472 -0.00035 0.00014 -0.00123 -0.00109 2.05363 R10 2.05614 -0.00015 -0.00052 -0.00007 -0.00059 2.05555 R11 2.85673 0.00027 -0.00067 0.00283 0.00216 2.85889 R12 2.03520 -0.00006 0.00030 -0.00067 -0.00037 2.03484 R13 2.48606 0.00102 0.00024 0.00167 0.00191 2.48796 R14 2.02728 0.00003 0.00048 -0.00072 -0.00024 2.02704 R15 2.02862 -0.00002 0.00012 -0.00025 -0.00014 2.02848 A1 2.02688 0.00040 -0.00148 0.00476 0.00329 2.03016 A2 2.12774 -0.00016 0.00068 -0.00219 -0.00150 2.12624 A3 2.12857 -0.00024 0.00078 -0.00257 -0.00178 2.12678 A4 2.08893 0.00000 0.00037 -0.00072 -0.00035 2.08859 A5 2.18018 -0.00035 0.00002 -0.00250 -0.00247 2.17771 A6 2.01393 0.00035 -0.00041 0.00327 0.00286 2.01680 A7 1.91934 -0.00019 0.00015 -0.00112 -0.00098 1.91836 A8 1.91232 -0.00014 0.00195 -0.00361 -0.00166 1.91065 A9 1.93299 0.00044 -0.00001 0.00150 0.00149 1.93448 A10 1.88331 0.00006 -0.00083 0.00120 0.00037 1.88368 A11 1.91157 0.00000 0.00041 0.00086 0.00127 1.91284 A12 1.90356 -0.00017 -0.00170 0.00118 -0.00052 1.90304 A13 1.89333 0.00037 -0.00029 0.00294 0.00265 1.89598 A14 1.90362 0.00025 0.00020 -0.00138 -0.00121 1.90241 A15 2.01513 -0.00121 -0.00237 -0.00243 -0.00481 2.01032 A16 1.85317 0.00004 -0.00083 0.00525 0.00443 1.85760 A17 1.89696 0.00040 0.00179 0.00031 0.00211 1.89907 A18 1.89495 0.00025 0.00159 -0.00398 -0.00240 1.89255 A19 1.99398 0.00028 0.00010 0.00144 0.00154 1.99552 A20 2.21579 -0.00073 -0.00098 -0.00168 -0.00266 2.21313 A21 2.07332 0.00045 0.00088 0.00034 0.00121 2.07453 A22 2.14563 -0.00033 0.00010 -0.00198 -0.00187 2.14375 A23 2.11685 -0.00014 0.00106 -0.00267 -0.00159 2.11525 A24 2.02064 0.00048 -0.00118 0.00471 0.00354 2.02418 D1 -3.13642 -0.00019 -0.00500 0.00147 -0.00353 -3.13995 D2 -0.01345 -0.00008 -0.00584 0.00549 -0.00035 -0.01381 D3 0.00267 0.00007 -0.00098 0.00174 0.00077 0.00343 D4 3.12564 0.00018 -0.00182 0.00576 0.00394 3.12958 D5 0.08853 0.00011 0.02658 -0.00179 0.02479 0.11332 D6 2.15581 -0.00001 0.02683 -0.00318 0.02365 2.17946 D7 -2.02672 -0.00004 0.02598 -0.00310 0.02287 -2.00385 D8 -3.07097 0.00022 0.02577 0.00205 0.02782 -3.04315 D9 -1.00369 0.00009 0.02602 0.00065 0.02668 -0.97701 D10 1.09697 0.00006 0.02517 0.00073 0.02590 1.12286 D11 1.01853 0.00022 0.02020 -0.00181 0.01839 1.03692 D12 -0.99275 -0.00016 0.02123 -0.00889 0.01234 -0.98040 D13 -3.13139 0.00019 0.02066 -0.00082 0.01984 -3.11155 D14 -1.10131 0.00018 0.01975 -0.00195 0.01780 -1.08350 D15 -3.11258 -0.00020 0.02078 -0.00903 0.01176 -3.10082 D16 1.03197 0.00014 0.02022 -0.00096 0.01925 1.05122 D17 3.12440 0.00021 0.02151 -0.00459 0.01692 3.14132 D18 1.11312 -0.00018 0.02254 -0.01166 0.01088 1.12400 D19 -1.02552 0.00017 0.02198 -0.00360 0.01837 -1.00714 D20 -3.12560 -0.00029 -0.02408 -0.00504 -0.02911 3.12847 D21 0.00102 0.00009 -0.01885 0.00361 -0.01524 -0.01421 D22 -0.99427 -0.00035 -0.02474 -0.00264 -0.02738 -1.02165 D23 2.13235 0.00004 -0.01951 0.00600 -0.01351 2.11885 D24 1.01434 0.00005 -0.02390 0.00161 -0.02230 0.99203 D25 -2.14223 0.00043 -0.01868 0.01026 -0.00843 -2.15065 D26 -0.00118 0.00029 0.00464 -0.00263 0.00201 0.00083 D27 -3.12940 -0.00047 -0.00381 -0.00800 -0.01181 -3.14120 D28 3.12484 0.00069 0.01007 0.00637 0.01644 3.14128 D29 -0.00338 -0.00007 0.00162 0.00101 0.00263 -0.00075 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.058904 0.001800 NO RMS Displacement 0.016298 0.001200 NO Predicted change in Energy=-4.195685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324662 2.634285 1.498382 2 1 0 -1.427955 3.573495 0.986503 3 1 0 -2.177722 1.983229 1.475054 4 6 0 -0.213855 2.301774 2.121197 5 1 0 -0.147729 1.350592 2.621951 6 6 0 1.028086 3.158241 2.183268 7 1 0 0.830596 4.127493 1.740404 8 1 0 1.307859 3.315496 3.220585 9 6 0 2.200816 2.479692 1.442653 10 1 0 1.913867 2.325242 0.405929 11 1 0 2.363601 1.491601 1.867361 12 6 0 3.509687 3.237512 1.478772 13 1 0 4.321101 2.746163 0.969206 14 6 0 3.732403 4.399892 2.055519 15 1 0 2.971110 4.944451 2.579439 16 1 0 4.702296 4.858833 2.025205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074619 0.000000 3 H 1.073372 1.824768 0.000000 4 C 1.316189 2.092568 2.091828 0.000000 5 H 2.072545 3.042197 2.415879 1.076975 0.000000 6 C 2.505798 2.763479 3.487037 1.509902 2.200586 7 H 2.633132 2.444654 3.703816 2.137552 3.073340 8 H 3.218727 3.541520 4.119598 2.133518 2.517528 9 C 3.529307 3.817389 4.406714 2.514501 2.860293 10 H 3.431769 3.614274 4.242771 2.733111 3.179760 11 H 3.878809 4.414305 4.584672 2.713686 2.626036 12 C 4.871878 4.973481 5.824076 3.892695 4.271301 13 H 5.671612 5.808306 6.562976 4.700041 4.964839 14 C 5.385321 5.334325 6.411457 4.469828 4.967343 15 H 4.995920 4.875319 6.041438 4.163860 4.758654 16 H 6.445959 6.349092 7.477059 5.542229 6.015530 6 7 8 9 10 6 C 0.000000 7 H 1.083780 0.000000 8 H 1.085831 1.754439 0.000000 9 C 1.544097 2.163655 2.158005 0.000000 10 H 2.153470 2.490463 3.044691 1.086734 0.000000 11 H 2.158955 3.051908 2.504476 1.087750 1.741551 12 C 2.580880 2.835144 2.808565 1.512857 2.128349 13 H 3.533794 3.832289 3.804271 2.188782 2.507834 14 C 2.978481 2.931549 2.900294 2.531507 3.214405 15 H 2.668865 2.439918 2.414739 2.821466 3.564010 16 H 4.051767 3.950446 3.915741 3.501011 4.100790 11 12 13 14 15 11 H 0.000000 12 C 2.124316 0.000000 13 H 2.492472 1.076789 0.000000 14 C 3.219810 1.316574 2.064331 0.000000 15 H 3.577471 2.101231 3.041019 1.072662 0.000000 16 H 4.102762 2.085566 2.392450 1.073423 1.819756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814063 -0.261074 -0.393897 2 1 0 2.657677 -0.960630 -1.194502 3 1 0 3.813517 0.112386 -0.276654 4 6 0 1.834227 0.115318 0.400211 5 1 0 2.029702 0.819806 1.191007 6 6 0 0.404155 -0.355517 0.286138 7 1 0 0.329663 -1.130360 -0.467950 8 1 0 0.086043 -0.779666 1.233731 9 6 0 -0.532237 0.816103 -0.080893 10 1 0 -0.208002 1.235648 -1.029495 11 1 0 -0.419093 1.605126 0.659270 12 6 0 -1.999346 0.460642 -0.180776 13 1 0 -2.641235 1.290041 -0.424806 14 6 0 -2.536729 -0.728084 -0.003246 15 1 0 -1.957754 -1.597372 0.241150 16 1 0 -3.595306 -0.879311 -0.096972 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5481508 1.5416698 1.4512778 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 215.3486562250 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005693 0.000040 0.000076 Ang= -0.65 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=4722622. 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) = -231.690968795 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000180627 -0.000041346 -0.000017093 2 1 -0.000010896 0.000025685 0.000069976 3 1 0.000021017 -0.000023531 -0.000015820 4 6 -0.000244196 0.000149177 -0.000065953 5 1 0.000049971 0.000062366 0.000052790 6 6 0.000129590 -0.000163681 -0.000293430 7 1 -0.000128931 0.000018871 0.000008242 8 1 0.000100133 -0.000014972 0.000015834 9 6 -0.000144564 -0.000144451 0.000118162 10 1 -0.000028349 0.000015627 0.000116281 11 1 0.000012923 -0.000002774 -0.000063149 12 6 0.000104292 0.000283662 0.000222741 13 1 -0.000022431 -0.000010171 -0.000088336 14 6 0.000011446 -0.000138148 -0.000002244 15 1 -0.000021586 -0.000024798 -0.000016983 16 1 -0.000009046 0.000008485 -0.000041017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293430 RMS 0.000106109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188422 RMS 0.000067479 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 5 6 7 DE= -4.08D-05 DEPred=-4.20D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 3.1837D+00 2.9236D-01 Trust test= 9.72D-01 RLast= 9.75D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00227 0.00356 0.01268 0.01711 Eigenvalues --- 0.02681 0.02682 0.02730 0.03850 0.03994 Eigenvalues --- 0.04192 0.05132 0.05371 0.08803 0.09675 Eigenvalues --- 0.12559 0.13100 0.14619 0.15989 0.16000 Eigenvalues --- 0.16010 0.16050 0.16280 0.21426 0.21902 Eigenvalues --- 0.22107 0.25138 0.27748 0.28530 0.32220 Eigenvalues --- 0.36876 0.37210 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37268 0.37328 0.37985 Eigenvalues --- 0.54282 0.56763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.14409823D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92555 0.04656 0.03577 -0.00788 Iteration 1 RMS(Cart)= 0.00625224 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 -0.00001 0.00005 -0.00008 -0.00003 2.03071 R2 2.02838 0.00000 0.00003 -0.00004 -0.00001 2.02837 R3 2.48724 -0.00019 -0.00016 -0.00027 -0.00042 2.48682 R4 2.03519 -0.00003 0.00004 -0.00009 -0.00005 2.03514 R5 2.85330 -0.00010 -0.00036 0.00009 -0.00027 2.85304 R6 2.04805 0.00004 0.00012 0.00000 0.00012 2.04816 R7 2.05192 0.00004 0.00003 0.00015 0.00018 2.05210 R8 2.91792 -0.00019 0.00011 -0.00083 -0.00073 2.91719 R9 2.05363 -0.00011 0.00010 -0.00033 -0.00023 2.05340 R10 2.05555 -0.00002 0.00001 0.00004 0.00005 2.05560 R11 2.85889 0.00012 -0.00025 0.00050 0.00025 2.85914 R12 2.03484 0.00003 0.00005 0.00004 0.00009 2.03493 R13 2.48796 -0.00017 -0.00011 -0.00032 -0.00043 2.48753 R14 2.02704 -0.00001 0.00006 -0.00006 0.00000 2.02704 R15 2.02848 0.00000 0.00002 -0.00002 0.00000 2.02848 A1 2.03016 0.00002 -0.00041 0.00060 0.00019 2.03035 A2 2.12624 -0.00001 0.00019 -0.00025 -0.00006 2.12618 A3 2.12678 -0.00001 0.00022 -0.00035 -0.00013 2.12665 A4 2.08859 0.00008 0.00007 0.00033 0.00040 2.08898 A5 2.17771 0.00000 0.00025 -0.00016 0.00009 2.17780 A6 2.01680 -0.00007 -0.00031 -0.00017 -0.00049 2.01631 A7 1.91836 -0.00014 0.00008 -0.00092 -0.00084 1.91752 A8 1.91065 0.00003 0.00032 -0.00019 0.00013 1.91078 A9 1.93448 0.00014 -0.00011 0.00084 0.00073 1.93521 A10 1.88368 0.00003 -0.00010 0.00015 0.00004 1.88372 A11 1.91284 0.00007 -0.00010 0.00078 0.00068 1.91352 A12 1.90304 -0.00013 -0.00009 -0.00068 -0.00077 1.90227 A13 1.89598 -0.00005 -0.00025 -0.00052 -0.00077 1.89521 A14 1.90241 0.00012 0.00011 0.00101 0.00112 1.90353 A15 2.01032 -0.00015 0.00024 -0.00105 -0.00081 2.00951 A16 1.85760 -0.00003 -0.00051 0.00071 0.00020 1.85780 A17 1.89907 0.00009 -0.00003 0.00008 0.00005 1.89912 A18 1.89255 0.00003 0.00037 -0.00008 0.00029 1.89284 A19 1.99552 -0.00005 -0.00010 -0.00037 -0.00047 1.99506 A20 2.21313 0.00001 0.00013 -0.00001 0.00012 2.21325 A21 2.07453 0.00004 -0.00003 0.00038 0.00034 2.07488 A22 2.14375 -0.00004 0.00016 -0.00041 -0.00025 2.14350 A23 2.11525 0.00001 0.00025 -0.00026 -0.00001 2.11524 A24 2.02418 0.00003 -0.00041 0.00068 0.00027 2.02445 D1 -3.13995 -0.00006 -0.00038 -0.00142 -0.00180 3.14143 D2 -0.01381 -0.00007 -0.00040 -0.00176 -0.00217 -0.01597 D3 0.00343 -0.00002 -0.00016 -0.00028 -0.00044 0.00300 D4 3.12958 -0.00003 -0.00018 -0.00062 -0.00080 3.12878 D5 0.11332 0.00005 -0.00099 0.00698 0.00599 0.11932 D6 2.17946 0.00002 -0.00087 0.00649 0.00562 2.18508 D7 -2.00385 -0.00003 -0.00085 0.00606 0.00522 -1.99863 D8 -3.04315 0.00004 -0.00101 0.00666 0.00565 -3.03750 D9 -0.97701 0.00001 -0.00089 0.00617 0.00528 -0.97174 D10 1.12286 -0.00004 -0.00087 0.00574 0.00487 1.12774 D11 1.03692 -0.00001 0.00088 -0.00025 0.00063 1.03755 D12 -0.98040 -0.00002 0.00156 -0.00135 0.00021 -0.98019 D13 -3.11155 -0.00004 0.00082 -0.00128 -0.00046 -3.11201 D14 -1.08350 0.00002 0.00091 -0.00016 0.00075 -1.08276 D15 -3.10082 0.00002 0.00159 -0.00126 0.00033 -3.10049 D16 1.05122 0.00000 0.00085 -0.00119 -0.00035 1.05087 D17 3.14132 0.00003 0.00115 -0.00039 0.00075 -3.14111 D18 1.12400 0.00003 0.00183 -0.00149 0.00034 1.12434 D19 -1.00714 0.00000 0.00108 -0.00143 -0.00034 -1.00748 D20 3.12847 0.00010 0.00153 0.01120 0.01273 3.14120 D21 -0.01421 0.00007 0.00150 0.00968 0.01118 -0.00303 D22 -1.02165 0.00000 0.00135 0.00984 0.01119 -1.01046 D23 2.11885 -0.00003 0.00132 0.00832 0.00964 2.12849 D24 0.99203 0.00003 0.00093 0.01067 0.01160 1.00364 D25 -2.15065 -0.00001 0.00090 0.00916 0.01006 -2.14060 D26 0.00083 0.00001 0.00014 0.00071 0.00085 0.00167 D27 -3.14120 0.00005 0.00001 0.00177 0.00178 -3.13942 D28 3.14128 -0.00002 0.00011 -0.00087 -0.00076 3.14052 D29 -0.00075 0.00002 -0.00002 0.00020 0.00018 -0.00057 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.024630 0.001800 NO RMS Displacement 0.006253 0.001200 NO Predicted change in Energy=-2.102352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323346 2.632517 1.495955 2 1 0 -1.425561 3.568961 0.978848 3 1 0 -2.176466 1.981467 1.474948 4 6 0 -0.214260 2.303786 2.123355 5 1 0 -0.149308 1.356126 2.630844 6 6 0 1.028070 3.159682 2.181995 7 1 0 0.829641 4.127869 1.737075 8 1 0 1.309148 3.319454 3.218673 9 6 0 2.200210 2.479475 1.442770 10 1 0 1.912297 2.323238 0.406711 11 1 0 2.364071 1.492216 1.869062 12 6 0 3.508450 3.238760 1.476401 13 1 0 4.316786 2.752295 0.957246 14 6 0 3.733252 4.397205 2.059699 15 1 0 2.974501 4.936698 2.592473 16 1 0 4.702016 4.858244 2.025373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074604 0.000000 3 H 1.073369 1.824859 0.000000 4 C 1.315967 2.092323 2.091548 0.000000 5 H 2.072561 3.042129 2.415887 1.076950 0.000000 6 C 2.505536 2.763219 3.486711 1.509762 2.200114 7 H 2.632407 2.444017 3.703030 2.136872 3.072413 8 H 3.220196 3.543685 4.120714 2.133559 2.515411 9 C 3.527279 3.814239 4.405035 2.514702 2.862458 10 H 3.428045 3.608388 4.239802 2.733037 3.183126 11 H 3.877698 4.412104 4.583794 2.714977 2.629811 12 C 4.869719 4.970016 5.822289 3.892466 4.272732 13 H 5.667066 5.800168 6.559307 4.700143 4.969528 14 C 5.385268 5.335502 6.411122 4.468702 4.964739 15 H 4.998308 4.882114 6.042740 4.161789 4.751857 16 H 6.445086 6.348596 7.476117 5.541175 6.013881 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085925 1.754592 0.000000 9 C 1.543712 2.163858 2.157172 0.000000 10 H 2.152470 2.489720 3.043578 1.086610 0.000000 11 H 2.159461 3.052633 2.504618 1.087776 1.741600 12 C 2.580000 2.834517 2.806947 1.512989 2.128408 13 H 3.532934 3.828906 3.805471 2.188620 2.503745 14 C 2.977318 2.933869 2.895004 2.531503 3.217076 15 H 2.667371 2.446699 2.404372 2.821221 3.568753 16 H 4.050620 3.951184 3.911955 3.501000 4.102298 11 12 13 14 15 11 H 0.000000 12 C 2.124665 0.000000 13 H 2.496458 1.076837 0.000000 14 C 3.217135 1.316346 2.064375 0.000000 15 H 3.572170 2.100883 3.040939 1.072662 0.000000 16 H 4.101288 2.085353 2.392555 1.073424 1.819908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813380 -0.256403 -0.396087 2 1 0 2.656905 -0.946488 -1.204834 3 1 0 3.812903 0.115331 -0.274073 4 6 0 1.833921 0.109914 0.402813 5 1 0 2.029365 0.803753 1.202944 6 6 0 0.403607 -0.358153 0.282408 7 1 0 0.330448 -1.126981 -0.478029 8 1 0 0.083145 -0.789668 1.225982 9 6 0 -0.531429 0.816692 -0.076054 10 1 0 -0.205373 1.243028 -1.020853 11 1 0 -0.419674 1.600186 0.670207 12 6 0 -1.998349 0.461491 -0.181475 13 1 0 -2.638331 1.290604 -0.431622 14 6 0 -2.536970 -0.726380 -0.003669 15 1 0 -1.959339 -1.595092 0.245903 16 1 0 -3.595009 -0.877634 -0.103243 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5527588 1.5419841 1.4521610 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 215.3763587635 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002920 0.000050 0.000097 Ang= -0.33 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=4722622. 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) = -231.690970355 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000082684 0.000049824 -0.000020948 2 1 -0.000001162 -0.000001880 -0.000014829 3 1 0.000001523 -0.000001119 -0.000023605 4 6 0.000090123 -0.000080825 0.000106713 5 1 0.000002182 -0.000005797 -0.000014491 6 6 -0.000018540 -0.000021574 0.000064582 7 1 0.000062885 0.000004308 -0.000015232 8 1 -0.000050954 0.000007932 -0.000010480 9 6 -0.000090381 -0.000013043 -0.000004449 10 1 0.000050526 -0.000027939 0.000026730 11 1 -0.000045689 0.000022146 -0.000030969 12 6 0.000031405 -0.000054997 -0.000139365 13 1 0.000008426 0.000003096 0.000007180 14 6 0.000029592 0.000115951 0.000059760 15 1 0.000015355 0.000013983 -0.000021364 16 1 -0.000002606 -0.000010067 0.000030767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139365 RMS 0.000047463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143368 RMS 0.000035329 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 5 6 7 8 DE= -1.56D-06 DEPred=-2.10D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 3.1837D+00 9.2068D-02 Trust test= 7.42D-01 RLast= 3.07D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00228 0.00372 0.01280 0.01724 Eigenvalues --- 0.02647 0.02682 0.02834 0.03831 0.03983 Eigenvalues --- 0.04202 0.05254 0.05378 0.08815 0.09677 Eigenvalues --- 0.12878 0.14046 0.14498 0.15998 0.16000 Eigenvalues --- 0.16040 0.16063 0.16271 0.21254 0.21902 Eigenvalues --- 0.22567 0.24889 0.27459 0.28485 0.32637 Eigenvalues --- 0.36740 0.37172 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37269 0.37333 0.38076 Eigenvalues --- 0.54290 0.58365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.67508093D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80304 0.19787 0.00173 -0.00192 -0.00071 Iteration 1 RMS(Cart)= 0.00100777 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00001 0.00000 0.00001 0.00001 2.03072 R2 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R3 2.48682 0.00011 0.00008 0.00008 0.00016 2.48698 R4 2.03514 0.00000 0.00001 -0.00002 -0.00001 2.03513 R5 2.85304 0.00001 0.00005 -0.00003 0.00003 2.85306 R6 2.04816 0.00000 -0.00003 0.00003 0.00000 2.04816 R7 2.05210 -0.00002 -0.00003 -0.00001 -0.00005 2.05205 R8 2.91719 0.00001 0.00014 -0.00017 -0.00003 2.91716 R9 2.05340 -0.00003 0.00004 -0.00015 -0.00011 2.05329 R10 2.05560 -0.00004 0.00000 -0.00009 -0.00010 2.05550 R11 2.85914 0.00010 -0.00004 0.00036 0.00032 2.85946 R12 2.03493 0.00000 -0.00002 0.00003 0.00001 2.03493 R13 2.48753 0.00014 0.00008 0.00013 0.00021 2.48775 R14 2.02704 -0.00001 -0.00001 -0.00002 -0.00003 2.02701 R15 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 A1 2.03035 -0.00001 -0.00002 -0.00001 -0.00003 2.03031 A2 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12617 A3 2.12665 0.00001 0.00002 0.00003 0.00005 2.12670 A4 2.08898 0.00002 -0.00008 0.00019 0.00011 2.08909 A5 2.17780 -0.00005 -0.00002 -0.00018 -0.00020 2.17760 A6 2.01631 0.00003 0.00010 -0.00002 0.00008 2.01639 A7 1.91752 0.00006 0.00016 0.00005 0.00021 1.91773 A8 1.91078 -0.00002 -0.00005 -0.00001 -0.00006 1.91073 A9 1.93521 -0.00003 -0.00014 0.00007 -0.00007 1.93514 A10 1.88372 -0.00001 0.00000 -0.00004 -0.00004 1.88368 A11 1.91352 -0.00005 -0.00014 -0.00023 -0.00037 1.91315 A12 1.90227 0.00006 0.00017 0.00016 0.00033 1.90261 A13 1.89521 0.00004 0.00016 0.00008 0.00024 1.89545 A14 1.90353 -0.00005 -0.00022 0.00006 -0.00016 1.90337 A15 2.00951 0.00006 0.00018 0.00000 0.00018 2.00969 A16 1.85780 -0.00001 -0.00003 -0.00032 -0.00035 1.85745 A17 1.89912 -0.00005 -0.00003 -0.00018 -0.00021 1.89892 A18 1.89284 0.00002 -0.00007 0.00032 0.00025 1.89309 A19 1.99506 0.00000 0.00009 -0.00010 0.00000 1.99505 A20 2.21325 0.00003 -0.00002 0.00008 0.00006 2.21331 A21 2.07488 -0.00002 -0.00008 0.00002 -0.00005 2.07482 A22 2.14350 0.00001 0.00005 0.00000 0.00004 2.14354 A23 2.11524 0.00000 -0.00001 0.00002 0.00001 2.11525 A24 2.02445 -0.00002 -0.00004 -0.00002 -0.00006 2.02439 D1 3.14143 0.00002 0.00039 0.00017 0.00056 -3.14119 D2 -0.01597 0.00000 0.00049 -0.00085 -0.00036 -0.01633 D3 0.00300 -0.00001 0.00010 -0.00024 -0.00015 0.00285 D4 3.12878 -0.00002 0.00019 -0.00126 -0.00106 3.12771 D5 0.11932 -0.00001 -0.00150 0.00157 0.00007 0.11939 D6 2.18508 0.00000 -0.00143 0.00153 0.00011 2.18519 D7 -1.99863 0.00003 -0.00134 0.00178 0.00044 -1.99819 D8 -3.03750 -0.00003 -0.00140 0.00059 -0.00081 -3.03831 D9 -0.97174 -0.00002 -0.00133 0.00056 -0.00077 -0.97251 D10 1.12774 0.00002 -0.00124 0.00080 -0.00044 1.12730 D11 1.03755 0.00000 -0.00029 -0.00067 -0.00095 1.03659 D12 -0.98019 0.00002 -0.00021 -0.00037 -0.00058 -0.98077 D13 -3.11201 -0.00001 -0.00007 -0.00084 -0.00091 -3.11292 D14 -1.08276 -0.00002 -0.00030 -0.00062 -0.00092 -1.08368 D15 -3.10049 0.00001 -0.00023 -0.00032 -0.00055 -3.10104 D16 1.05087 -0.00002 -0.00009 -0.00079 -0.00088 1.04999 D17 -3.14111 -0.00001 -0.00032 -0.00053 -0.00085 3.14122 D18 1.12434 0.00001 -0.00025 -0.00023 -0.00048 1.12386 D19 -1.00748 -0.00002 -0.00011 -0.00070 -0.00081 -1.00829 D20 3.14120 -0.00003 -0.00222 0.00061 -0.00161 3.13958 D21 -0.00303 -0.00002 -0.00193 0.00120 -0.00073 -0.00376 D22 -1.01046 0.00001 -0.00191 0.00058 -0.00133 -1.01179 D23 2.12849 0.00003 -0.00162 0.00117 -0.00045 2.12804 D24 1.00364 -0.00002 -0.00200 0.00028 -0.00172 1.00192 D25 -2.14060 0.00000 -0.00171 0.00087 -0.00084 -2.14143 D26 0.00167 -0.00003 -0.00022 -0.00071 -0.00092 0.00075 D27 -3.13942 -0.00003 -0.00035 -0.00082 -0.00117 -3.14059 D28 3.14052 -0.00001 0.00009 -0.00009 -0.00001 3.14051 D29 -0.00057 -0.00002 -0.00005 -0.00021 -0.00026 -0.00083 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003493 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-2.378398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323233 2.632876 1.495900 2 1 0 -1.425096 3.569747 0.979489 3 1 0 -2.176220 1.981704 1.473430 4 6 0 -0.214394 2.303496 2.123578 5 1 0 -0.149490 1.355237 2.629938 6 6 0 1.028034 3.159226 2.182916 7 1 0 0.830033 4.127713 1.738458 8 1 0 1.308859 3.318399 3.219729 9 6 0 2.200043 2.479404 1.443166 10 1 0 1.911977 2.323028 0.407230 11 1 0 2.363992 1.492099 1.869187 12 6 0 3.508355 3.238931 1.476171 13 1 0 4.316894 2.751821 0.957930 14 6 0 3.733206 4.397848 2.058765 15 1 0 2.974339 4.938050 2.590624 16 1 0 4.702201 4.858414 2.024917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073367 1.824841 0.000000 4 C 1.316053 2.092398 2.091651 0.000000 5 H 2.072698 3.042237 2.416115 1.076943 0.000000 6 C 2.505493 2.763080 3.486714 1.509776 2.200174 7 H 2.632475 2.443966 3.703128 2.137034 3.072592 8 H 3.220161 3.543495 4.120933 2.133512 2.515678 9 C 3.527012 3.813854 4.404578 2.514640 2.862252 10 H 3.427506 3.608025 4.238708 2.732707 3.182247 11 H 3.877672 4.411958 4.583651 2.714987 2.629650 12 C 4.869490 4.969413 5.821943 3.892690 4.273091 13 H 5.666974 5.799993 6.558914 4.700245 4.969370 14 C 5.385120 5.334667 6.411060 4.469235 4.965787 15 H 4.998137 4.880885 6.042878 4.162575 4.753567 16 H 6.445055 6.348020 7.476114 5.541683 6.014749 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085900 1.754544 0.000000 9 C 1.543695 2.163573 2.157383 0.000000 10 H 2.152590 2.489912 3.043791 1.086553 0.000000 11 H 2.159288 3.052308 2.504525 1.087725 1.741286 12 C 2.580278 2.834102 2.807863 1.513159 2.128365 13 H 3.533153 3.828903 3.805919 2.188772 2.504148 14 C 2.977844 2.933255 2.896637 2.531794 3.217036 15 H 2.668060 2.445584 2.406837 2.821548 3.568496 16 H 4.051137 3.950907 3.913310 3.501274 4.102492 11 12 13 14 15 11 H 0.000000 12 C 2.124960 0.000000 13 H 2.496221 1.076840 0.000000 14 C 3.217774 1.316458 2.064445 0.000000 15 H 3.573174 2.100995 3.041009 1.072647 0.000000 16 H 4.101653 2.085453 2.392625 1.073414 1.819855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813079 -0.257084 -0.396438 2 1 0 2.655999 -0.948339 -1.204073 3 1 0 3.812553 0.115348 -0.276174 4 6 0 1.834161 0.110344 0.402757 5 1 0 2.029966 0.805730 1.201448 6 6 0 0.403754 -0.357810 0.283637 7 1 0 0.329955 -1.127559 -0.475807 8 1 0 0.083803 -0.788130 1.227901 9 6 0 -0.531246 0.816599 -0.076269 10 1 0 -0.205109 1.242209 -1.021303 11 1 0 -0.419420 1.600840 0.669121 12 6 0 -1.998331 0.461409 -0.181873 13 1 0 -2.638326 1.290673 -0.431501 14 6 0 -2.537163 -0.726460 -0.003862 15 1 0 -1.959623 -1.595354 0.245219 16 1 0 -3.595318 -0.877416 -0.102546 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480640 1.5419443 1.4521385 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 215.3687094921 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 -0.000022 0.000024 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970545 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000011860 -0.000008984 -0.000000079 2 1 0.000000279 0.000000087 0.000000754 3 1 -0.000008850 0.000008425 0.000010349 4 6 0.000016186 -0.000031842 -0.000039570 5 1 -0.000009604 0.000005071 0.000006136 6 6 -0.000016512 0.000028508 0.000039186 7 1 0.000006181 0.000003094 0.000000802 8 1 0.000003746 0.000006394 -0.000006635 9 6 -0.000016351 0.000015692 -0.000017463 10 1 -0.000002658 -0.000002889 -0.000012423 11 1 0.000018453 0.000007926 0.000003730 12 6 0.000013126 -0.000022364 0.000030560 13 1 -0.000003368 0.000006799 -0.000003112 14 6 -0.000009596 -0.000023027 -0.000002617 15 1 0.000000806 0.000001872 0.000000061 16 1 -0.000003698 0.000005238 -0.000009678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039570 RMS 0.000014499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029469 RMS 0.000008470 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.90D-07 DEPred=-2.38D-07 R= 7.99D-01 Trust test= 7.99D-01 RLast= 4.57D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00226 0.00372 0.01451 0.01741 Eigenvalues --- 0.02649 0.02754 0.03121 0.03876 0.04022 Eigenvalues --- 0.04218 0.05258 0.05392 0.08824 0.09579 Eigenvalues --- 0.12795 0.14238 0.14557 0.15984 0.16001 Eigenvalues --- 0.16032 0.16063 0.16305 0.20708 0.21986 Eigenvalues --- 0.22367 0.25013 0.27527 0.28558 0.32863 Eigenvalues --- 0.36822 0.37130 0.37220 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37300 0.37325 0.38038 Eigenvalues --- 0.54341 0.58731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.39226322D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71909 0.22052 0.06130 0.00104 -0.00195 Iteration 1 RMS(Cart)= 0.00012905 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R2 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R3 2.48698 -0.00001 -0.00002 0.00002 0.00000 2.48698 R4 2.03513 0.00000 0.00001 -0.00001 0.00000 2.03512 R5 2.85306 0.00001 0.00001 0.00001 0.00002 2.85309 R6 2.04816 0.00000 -0.00001 0.00001 0.00000 2.04817 R7 2.05205 0.00000 0.00000 -0.00002 -0.00001 2.05204 R8 2.91716 0.00001 0.00005 -0.00003 0.00002 2.91718 R9 2.05329 0.00001 0.00004 -0.00002 0.00002 2.05331 R10 2.05550 0.00000 0.00003 -0.00004 -0.00001 2.05549 R11 2.85946 -0.00002 -0.00010 0.00008 -0.00002 2.85944 R12 2.03493 0.00000 -0.00001 0.00000 -0.00001 2.03493 R13 2.48775 -0.00002 -0.00003 0.00002 -0.00001 2.48774 R14 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 R15 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 A1 2.03031 0.00000 0.00001 -0.00003 -0.00002 2.03029 A2 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12616 A3 2.12670 0.00001 -0.00001 0.00005 0.00003 2.12673 A4 2.08909 0.00000 -0.00006 0.00005 -0.00001 2.08908 A5 2.17760 -0.00001 0.00005 -0.00009 -0.00004 2.17756 A6 2.01639 0.00001 0.00001 0.00004 0.00005 2.01644 A7 1.91773 0.00001 -0.00001 0.00008 0.00007 1.91780 A8 1.91073 0.00001 -0.00001 0.00008 0.00008 1.91081 A9 1.93514 -0.00003 -0.00002 -0.00009 -0.00011 1.93503 A10 1.88368 -0.00001 0.00002 -0.00004 -0.00002 1.88366 A11 1.91315 0.00000 0.00006 -0.00012 -0.00006 1.91309 A12 1.90261 0.00001 -0.00004 0.00008 0.00005 1.90266 A13 1.89545 0.00000 -0.00002 0.00009 0.00007 1.89552 A14 1.90337 0.00001 -0.00002 0.00002 0.00000 1.90337 A15 2.00969 0.00001 0.00001 0.00003 0.00003 2.00972 A16 1.85745 0.00000 0.00010 -0.00009 0.00000 1.85745 A17 1.89892 0.00000 0.00005 -0.00002 0.00003 1.89894 A18 1.89309 -0.00002 -0.00010 -0.00004 -0.00014 1.89295 A19 1.99505 0.00001 0.00003 0.00000 0.00003 1.99508 A20 2.21331 -0.00001 -0.00002 -0.00001 -0.00003 2.21328 A21 2.07482 0.00000 -0.00001 0.00001 0.00000 2.07482 A22 2.14354 0.00000 0.00000 0.00002 0.00002 2.14356 A23 2.11525 0.00000 -0.00001 0.00001 0.00000 2.11525 A24 2.02439 0.00000 0.00001 -0.00003 -0.00001 2.02438 D1 -3.14119 -0.00001 -0.00001 -0.00032 -0.00033 -3.14152 D2 -0.01633 0.00001 0.00027 0.00006 0.00032 -0.01601 D3 0.00285 0.00001 0.00008 -0.00009 -0.00001 0.00284 D4 3.12771 0.00002 0.00036 0.00028 0.00064 3.12836 D5 0.11939 -0.00001 -0.00052 0.00030 -0.00022 0.11917 D6 2.18519 0.00000 -0.00051 0.00035 -0.00016 2.18503 D7 -1.99819 0.00000 -0.00057 0.00045 -0.00012 -1.99830 D8 -3.03831 0.00000 -0.00024 0.00066 0.00041 -3.03790 D9 -0.97251 0.00001 -0.00023 0.00071 0.00047 -0.97204 D10 1.12730 0.00001 -0.00030 0.00081 0.00051 1.12781 D11 1.03659 0.00000 0.00010 -0.00009 0.00001 1.03660 D12 -0.98077 -0.00001 0.00001 -0.00004 -0.00004 -0.98081 D13 -3.11292 0.00001 0.00015 -0.00003 0.00012 -3.11280 D14 -1.08368 0.00000 0.00009 -0.00006 0.00003 -1.08364 D15 -3.10104 -0.00001 -0.00001 0.00000 -0.00001 -3.10105 D16 1.04999 0.00001 0.00014 0.00001 0.00015 1.05014 D17 3.14122 0.00000 0.00005 0.00001 0.00006 3.14129 D18 1.12386 -0.00001 -0.00004 0.00006 0.00002 1.12388 D19 -1.00829 0.00001 0.00011 0.00007 0.00018 -1.00811 D20 3.13958 0.00000 -0.00020 0.00022 0.00002 3.13961 D21 -0.00376 0.00000 -0.00039 0.00005 -0.00033 -0.00410 D22 -1.01179 0.00001 -0.00018 0.00034 0.00016 -1.01163 D23 2.12804 0.00000 -0.00037 0.00017 -0.00019 2.12785 D24 1.00192 0.00000 -0.00010 0.00020 0.00011 1.00202 D25 -2.14143 -0.00001 -0.00028 0.00003 -0.00025 -2.14168 D26 0.00075 0.00000 0.00018 -0.00002 0.00016 0.00091 D27 -3.14059 0.00001 0.00025 0.00013 0.00038 -3.14022 D28 3.14051 0.00000 -0.00001 -0.00020 -0.00021 3.14030 D29 -0.00083 0.00001 0.00005 -0.00004 0.00001 -0.00082 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.905864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3284 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8207 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8508 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6961 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.767 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5305 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8779 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4767 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8756 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9268 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6152 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0113 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6012 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0551 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1467 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4241 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7999 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4661 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.308 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8134 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.816 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1948 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9892 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9771 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9357 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1634 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2047 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.8404 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2022 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4877 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.0824 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.7207 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.5894 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.3924 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.194 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.3573 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.0901 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.6766 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 60.1602 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9789 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.3924 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.7708 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.885 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2157 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.9716 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 121.9278 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.4055 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.6951 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.043 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9428 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9382 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323233 2.632876 1.495900 2 1 0 -1.425096 3.569747 0.979489 3 1 0 -2.176220 1.981704 1.473430 4 6 0 -0.214394 2.303496 2.123578 5 1 0 -0.149490 1.355237 2.629938 6 6 0 1.028034 3.159226 2.182916 7 1 0 0.830033 4.127713 1.738458 8 1 0 1.308859 3.318399 3.219729 9 6 0 2.200043 2.479404 1.443166 10 1 0 1.911977 2.323028 0.407230 11 1 0 2.363992 1.492099 1.869187 12 6 0 3.508355 3.238931 1.476171 13 1 0 4.316894 2.751821 0.957930 14 6 0 3.733206 4.397848 2.058765 15 1 0 2.974339 4.938050 2.590624 16 1 0 4.702201 4.858414 2.024917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073367 1.824841 0.000000 4 C 1.316053 2.092398 2.091651 0.000000 5 H 2.072698 3.042237 2.416115 1.076943 0.000000 6 C 2.505493 2.763080 3.486714 1.509776 2.200174 7 H 2.632475 2.443966 3.703128 2.137034 3.072592 8 H 3.220161 3.543495 4.120933 2.133512 2.515678 9 C 3.527012 3.813854 4.404578 2.514640 2.862252 10 H 3.427506 3.608025 4.238708 2.732707 3.182247 11 H 3.877672 4.411958 4.583651 2.714987 2.629650 12 C 4.869490 4.969413 5.821943 3.892690 4.273091 13 H 5.666974 5.799993 6.558914 4.700245 4.969370 14 C 5.385120 5.334667 6.411060 4.469235 4.965787 15 H 4.998137 4.880885 6.042878 4.162575 4.753567 16 H 6.445055 6.348020 7.476114 5.541683 6.014749 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085900 1.754544 0.000000 9 C 1.543695 2.163573 2.157383 0.000000 10 H 2.152590 2.489912 3.043791 1.086553 0.000000 11 H 2.159288 3.052308 2.504525 1.087725 1.741286 12 C 2.580278 2.834102 2.807863 1.513159 2.128365 13 H 3.533153 3.828903 3.805919 2.188772 2.504148 14 C 2.977844 2.933255 2.896637 2.531794 3.217036 15 H 2.668060 2.445584 2.406837 2.821548 3.568496 16 H 4.051137 3.950907 3.913310 3.501274 4.102492 11 12 13 14 15 11 H 0.000000 12 C 2.124960 0.000000 13 H 2.496221 1.076840 0.000000 14 C 3.217774 1.316458 2.064445 0.000000 15 H 3.573174 2.100995 3.041009 1.072647 0.000000 16 H 4.101653 2.085453 2.392625 1.073414 1.819855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813079 -0.257084 -0.396438 2 1 0 2.655999 -0.948339 -1.204073 3 1 0 3.812553 0.115348 -0.276174 4 6 0 1.834161 0.110344 0.402757 5 1 0 2.029966 0.805730 1.201448 6 6 0 0.403754 -0.357810 0.283637 7 1 0 0.329955 -1.127559 -0.475807 8 1 0 0.083803 -0.788130 1.227901 9 6 0 -0.531246 0.816599 -0.076269 10 1 0 -0.205109 1.242209 -1.021303 11 1 0 -0.419420 1.600840 0.669121 12 6 0 -1.998331 0.461409 -0.181873 13 1 0 -2.638326 1.290673 -0.431501 14 6 0 -2.537163 -0.726460 -0.003862 15 1 0 -1.959623 -1.595354 0.245219 16 1 0 -3.595318 -0.877416 -0.102546 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480640 1.5419443 1.4521385 ********************************************************************** 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 -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42084 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12616 1.13440 Alpha virt. eigenvalues -- 1.17590 1.20395 1.29479 1.33210 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49761 1.62174 1.63101 1.67517 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195995 0.399758 0.395945 0.545348 -0.041041 -0.080881 2 H 0.399758 0.468377 -0.021589 -0.054686 0.002308 -0.001941 3 H 0.395945 -0.021589 0.466397 -0.051236 -0.002104 0.002644 4 C 0.545348 -0.054686 -0.051236 5.262769 0.398014 0.281977 5 H -0.041041 0.002308 -0.002104 0.398014 0.459703 -0.040232 6 C -0.080881 -0.001941 0.002644 0.281977 -0.040232 5.442610 7 H 0.001749 0.002215 0.000056 -0.048445 0.002180 0.391872 8 H 0.001046 0.000060 -0.000061 -0.046805 -0.000628 0.385750 9 C 0.000863 0.000070 -0.000070 -0.087214 -0.000212 0.243080 10 H 0.000936 0.000070 -0.000011 0.000279 0.000202 -0.043927 11 H 0.000221 0.000004 0.000000 -0.000281 0.001523 -0.044984 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065714 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.005000 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001749 0.001046 0.000863 0.000936 0.000221 -0.000027 2 H 0.002215 0.000060 0.000070 0.000070 0.000004 -0.000002 3 H 0.000056 -0.000061 -0.000070 -0.000011 0.000000 0.000001 4 C -0.048445 -0.046805 -0.087214 0.000279 -0.000281 0.003910 5 H 0.002180 -0.000628 -0.000212 0.000202 0.001523 -0.000039 6 C 0.391872 0.385750 0.243080 -0.043927 -0.044984 -0.065714 7 H 0.492997 -0.024286 -0.042660 -0.002019 0.003087 -0.000166 8 H -0.024286 0.505950 -0.049091 0.003379 -0.001965 0.000399 9 C -0.042660 -0.049091 5.454833 0.381403 0.384064 0.270232 10 H -0.002019 0.003379 0.381403 0.503683 -0.027958 -0.046846 11 H 0.003087 -0.001965 0.384064 -0.027958 0.515681 -0.048967 12 C -0.000166 0.000399 0.270232 -0.046846 -0.048967 5.243182 13 H -0.000008 -0.000012 -0.041555 -0.000703 -0.000779 0.403689 14 C 0.000923 0.000795 -0.070843 0.000891 0.001085 0.546099 15 H 0.000386 0.000507 -0.002890 0.000057 0.000055 -0.051095 16 H -0.000016 -0.000017 0.002538 -0.000050 -0.000052 -0.051177 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.005000 0.000925 0.000052 7 H -0.000008 0.000923 0.000386 -0.000016 8 H -0.000012 0.000795 0.000507 -0.000017 9 C -0.041555 -0.070843 -0.002890 0.002538 10 H -0.000703 0.000891 0.000057 -0.000050 11 H -0.000779 0.001085 0.000055 -0.000052 12 C 0.403689 0.546099 -0.051095 -0.051177 13 H 0.461668 -0.044311 0.002226 -0.002687 14 C -0.044311 5.208904 0.398955 0.397240 15 H 0.002226 0.398955 0.464364 -0.022202 16 H -0.002687 0.397240 -0.022202 0.465267 Mulliken charges: 1 1 C -0.419911 2 H 0.205358 3 H 0.210029 4 C -0.203607 5 H 0.220325 6 C -0.468484 7 H 0.222135 8 H 0.224979 9 C -0.442546 10 H 0.230613 11 H 0.219267 12 C -0.203479 13 H 0.220257 14 C -0.434719 15 H 0.208679 16 H 0.211103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004524 4 C 0.016718 6 C -0.021369 9 C 0.007334 12 C 0.016778 14 C -0.014937 Electronic spatial extent (au): = 851.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1406 ZZ= -40.2054 XY= 0.2815 XZ= 0.0023 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7793 ZZ= -1.2854 XY= 0.2815 XZ= 0.0023 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6027 YYY= 0.0931 ZZZ= 0.7309 XYY= -4.5056 XXY= 2.5102 XXZ= -3.7592 XZZ= 4.2688 YZZ= 0.6312 YYZ= -0.0362 XYZ= 5.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0138 YYYY= -142.4387 ZZZZ= -81.5496 XXXY= 13.3032 XXXZ= -0.6693 YYYX= 0.3566 YYYZ= 1.4726 ZZZX= -1.0853 ZZZY= 1.8001 XXYY= -182.6098 XXZZ= -185.1289 YYZZ= -35.7229 XXYZ= 5.6792 YYXZ= -0.7713 ZZXY= -1.9130 N-N= 2.153687094921D+02 E-N=-9.689047172205D+02 KE= 2.312796857920D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|KFL13|07-Dec-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,-1.3232330598,2.6328759652,1.4958998146|H,-1.42 50961247,3.5697465461,0.9794890271|H,-2.1762202518,1.9817035148,1.4734 295757|C,-0.2143941693,2.3034958893,2.1235784133|H,-0.1494895179,1.355 2373685,2.6299383382|C,1.0280340243,3.1592260377,2.1829161423|H,0.8300 330421,4.1277129335,1.738458389|H,1.3088585806,3.3183994727,3.21972875 56|C,2.2000432581,2.4794037064,1.4431655621|H,1.9119773054,2.323027788 1,0.4072299311|H,2.3639916358,1.4920985314,1.869186864|C,3.5083548562, 3.2389313769,1.4761711591|H,4.3168938888,2.7518213151,0.9579300649|C,3 .7332060884,4.3978481326,2.0587648814|H,2.9743392486,4.9380497953,2.59 06240377|H,4.7022011851,4.8584141763,2.0249167239||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6909705|RMSD=4.038e-009|RMSF=1.450e-005|Dipole =0.0420777,-0.1059094,-0.0237009|Quadrupole=0.3037662,0.8763044,-1.180 0706,0.0531854,0.0708961,0.0441309|PG=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 10:34:25 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3232330598,2.6328759652,1.4958998146 H,0,-1.4250961247,3.5697465461,0.9794890271 H,0,-2.1762202518,1.9817035148,1.4734295757 C,0,-0.2143941693,2.3034958893,2.1235784133 H,0,-0.1494895179,1.3552373685,2.6299383382 C,0,1.0280340243,3.1592260377,2.1829161423 H,0,0.8300330421,4.1277129335,1.738458389 H,0,1.3088585806,3.3183994727,3.2197287556 C,0,2.2000432581,2.4794037064,1.4431655621 H,0,1.9119773054,2.3230277881,0.4072299311 H,0,2.3639916358,1.4920985314,1.869186864 C,0,3.5083548562,3.2389313769,1.4761711591 H,0,4.3168938888,2.7518213151,0.9579300649 C,0,3.7332060884,4.3978481326,2.0587648814 H,0,2.9743392486,4.9380497953,2.5906240377 H,0,4.7022011851,4.8584141763,2.0249167239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5437 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0866 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5132 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3165 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0726 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3284 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8207 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8508 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6961 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.767 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5305 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.8779 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.4767 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 110.8756 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.9268 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.6152 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.0113 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.6012 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.0551 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 115.1467 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.4241 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.7999 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.4661 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.308 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 126.8134 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.8785 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 122.816 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.1948 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 115.9892 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9771 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.9357 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1634 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2047 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 6.8404 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 125.2022 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -114.4877 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -174.0824 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -55.7207 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 64.5894 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 59.3924 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -56.194 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -178.3573 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -62.0901 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -177.6766 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 60.1602 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 179.9789 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 64.3924 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -57.7708 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 179.885 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -0.2157 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -57.9716 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 121.9278 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 57.4055 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -122.6951 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.043 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.9428 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9382 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.0476 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323233 2.632876 1.495900 2 1 0 -1.425096 3.569747 0.979489 3 1 0 -2.176220 1.981704 1.473430 4 6 0 -0.214394 2.303496 2.123578 5 1 0 -0.149490 1.355237 2.629938 6 6 0 1.028034 3.159226 2.182916 7 1 0 0.830033 4.127713 1.738458 8 1 0 1.308859 3.318399 3.219729 9 6 0 2.200043 2.479404 1.443166 10 1 0 1.911977 2.323028 0.407230 11 1 0 2.363992 1.492099 1.869187 12 6 0 3.508355 3.238931 1.476171 13 1 0 4.316894 2.751821 0.957930 14 6 0 3.733206 4.397848 2.058765 15 1 0 2.974339 4.938050 2.590624 16 1 0 4.702201 4.858414 2.024917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073367 1.824841 0.000000 4 C 1.316053 2.092398 2.091651 0.000000 5 H 2.072698 3.042237 2.416115 1.076943 0.000000 6 C 2.505493 2.763080 3.486714 1.509776 2.200174 7 H 2.632475 2.443966 3.703128 2.137034 3.072592 8 H 3.220161 3.543495 4.120933 2.133512 2.515678 9 C 3.527012 3.813854 4.404578 2.514640 2.862252 10 H 3.427506 3.608025 4.238708 2.732707 3.182247 11 H 3.877672 4.411958 4.583651 2.714987 2.629650 12 C 4.869490 4.969413 5.821943 3.892690 4.273091 13 H 5.666974 5.799993 6.558914 4.700245 4.969370 14 C 5.385120 5.334667 6.411060 4.469235 4.965787 15 H 4.998137 4.880885 6.042878 4.162575 4.753567 16 H 6.445055 6.348020 7.476114 5.541683 6.014749 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085900 1.754544 0.000000 9 C 1.543695 2.163573 2.157383 0.000000 10 H 2.152590 2.489912 3.043791 1.086553 0.000000 11 H 2.159288 3.052308 2.504525 1.087725 1.741286 12 C 2.580278 2.834102 2.807863 1.513159 2.128365 13 H 3.533153 3.828903 3.805919 2.188772 2.504148 14 C 2.977844 2.933255 2.896637 2.531794 3.217036 15 H 2.668060 2.445584 2.406837 2.821548 3.568496 16 H 4.051137 3.950907 3.913310 3.501274 4.102492 11 12 13 14 15 11 H 0.000000 12 C 2.124960 0.000000 13 H 2.496221 1.076840 0.000000 14 C 3.217774 1.316458 2.064445 0.000000 15 H 3.573174 2.100995 3.041009 1.072647 0.000000 16 H 4.101653 2.085453 2.392625 1.073414 1.819855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813079 -0.257084 -0.396438 2 1 0 2.655999 -0.948339 -1.204073 3 1 0 3.812553 0.115348 -0.276174 4 6 0 1.834161 0.110344 0.402757 5 1 0 2.029966 0.805730 1.201448 6 6 0 0.403754 -0.357810 0.283637 7 1 0 0.329955 -1.127559 -0.475807 8 1 0 0.083803 -0.788130 1.227901 9 6 0 -0.531246 0.816599 -0.076269 10 1 0 -0.205109 1.242209 -1.021303 11 1 0 -0.419420 1.600840 0.669121 12 6 0 -1.998331 0.461409 -0.181873 13 1 0 -2.638326 1.290673 -0.431501 14 6 0 -2.537163 -0.726460 -0.003862 15 1 0 -1.959623 -1.595354 0.245219 16 1 0 -3.595318 -0.877416 -0.102546 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480640 1.5419443 1.4521385 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 215.3687094921 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\anti cope opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970545 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697975. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D+01 1.82D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.16D-01 1.59D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-03 1.56D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-04 2.99D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-05 5.57D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.00D-07 9.27D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-09 1.56D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-11 1.74D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.66D-13 2.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.79D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698343. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. Isotropic polarizability for W= 0.000000 56.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42084 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12616 1.13440 Alpha virt. eigenvalues -- 1.17590 1.20395 1.29479 1.33210 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49761 1.62174 1.63101 1.67517 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195995 0.399758 0.395945 0.545348 -0.041041 -0.080881 2 H 0.399758 0.468377 -0.021589 -0.054686 0.002308 -0.001941 3 H 0.395945 -0.021589 0.466398 -0.051236 -0.002104 0.002644 4 C 0.545348 -0.054686 -0.051236 5.262769 0.398014 0.281977 5 H -0.041041 0.002308 -0.002104 0.398014 0.459703 -0.040232 6 C -0.080881 -0.001941 0.002644 0.281977 -0.040232 5.442610 7 H 0.001749 0.002215 0.000056 -0.048445 0.002180 0.391872 8 H 0.001046 0.000060 -0.000061 -0.046805 -0.000628 0.385750 9 C 0.000863 0.000070 -0.000070 -0.087214 -0.000212 0.243080 10 H 0.000936 0.000070 -0.000011 0.000279 0.000202 -0.043927 11 H 0.000221 0.000004 0.000000 -0.000281 0.001523 -0.044984 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065714 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.005000 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001749 0.001046 0.000863 0.000936 0.000221 -0.000027 2 H 0.002215 0.000060 0.000070 0.000070 0.000004 -0.000002 3 H 0.000056 -0.000061 -0.000070 -0.000011 0.000000 0.000001 4 C -0.048445 -0.046805 -0.087214 0.000279 -0.000281 0.003910 5 H 0.002180 -0.000628 -0.000212 0.000202 0.001523 -0.000039 6 C 0.391872 0.385750 0.243080 -0.043927 -0.044984 -0.065714 7 H 0.492997 -0.024286 -0.042660 -0.002019 0.003087 -0.000166 8 H -0.024286 0.505950 -0.049091 0.003379 -0.001965 0.000399 9 C -0.042660 -0.049091 5.454833 0.381403 0.384064 0.270232 10 H -0.002019 0.003379 0.381403 0.503683 -0.027958 -0.046846 11 H 0.003087 -0.001965 0.384064 -0.027958 0.515681 -0.048967 12 C -0.000166 0.000399 0.270232 -0.046846 -0.048967 5.243182 13 H -0.000008 -0.000012 -0.041555 -0.000703 -0.000779 0.403689 14 C 0.000923 0.000795 -0.070843 0.000891 0.001085 0.546099 15 H 0.000386 0.000507 -0.002890 0.000057 0.000055 -0.051095 16 H -0.000016 -0.000017 0.002538 -0.000050 -0.000052 -0.051177 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.005000 0.000925 0.000052 7 H -0.000008 0.000923 0.000386 -0.000016 8 H -0.000012 0.000795 0.000507 -0.000017 9 C -0.041555 -0.070843 -0.002890 0.002538 10 H -0.000703 0.000891 0.000057 -0.000050 11 H -0.000779 0.001085 0.000055 -0.000052 12 C 0.403689 0.546099 -0.051095 -0.051177 13 H 0.461668 -0.044311 0.002226 -0.002687 14 C -0.044311 5.208904 0.398955 0.397240 15 H 0.002226 0.398955 0.464364 -0.022202 16 H -0.002687 0.397240 -0.022202 0.465267 Mulliken charges: 1 1 C -0.419911 2 H 0.205358 3 H 0.210029 4 C -0.203607 5 H 0.220325 6 C -0.468484 7 H 0.222135 8 H 0.224979 9 C -0.442546 10 H 0.230613 11 H 0.219267 12 C -0.203479 13 H 0.220257 14 C -0.434719 15 H 0.208679 16 H 0.211103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004524 4 C 0.016718 6 C -0.021369 9 C 0.007334 12 C 0.016778 14 C -0.014937 APT charges: 1 1 C -0.142179 2 H 0.037176 3 H 0.029399 4 C 0.045679 5 H 0.010633 6 C 0.053128 7 H -0.015351 8 H -0.016067 9 C 0.082095 10 H -0.018164 11 H -0.023079 12 C 0.049077 13 H -0.008470 14 C -0.158702 15 H 0.045825 16 H 0.029000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075604 4 C 0.056312 6 C 0.021711 9 C 0.040851 12 C 0.040607 14 C -0.083877 Electronic spatial extent (au): = 851.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1406 ZZ= -40.2054 XY= 0.2815 XZ= 0.0023 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7793 ZZ= -1.2854 XY= 0.2815 XZ= 0.0023 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6027 YYY= 0.0931 ZZZ= 0.7309 XYY= -4.5056 XXY= 2.5102 XXZ= -3.7592 XZZ= 4.2688 YZZ= 0.6312 YYZ= -0.0362 XYZ= 5.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0138 YYYY= -142.4387 ZZZZ= -81.5496 XXXY= 13.3032 XXXZ= -0.6693 YYYX= 0.3566 YYYZ= 1.4726 ZZZX= -1.0853 ZZZY= 1.8001 XXYY= -182.6098 XXZZ= -185.1289 YYZZ= -35.7229 XXYZ= 5.6792 YYXZ= -0.7713 ZZXY= -1.9130 N-N= 2.153687094921D+02 E-N=-9.689047166133D+02 KE= 2.312796855956D+02 Exact polarizability: 74.918 4.643 54.132 -7.104 3.149 40.376 Approx polarizability: 53.932 3.918 49.663 -6.229 3.081 37.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5586 -0.0008 -0.0008 0.0003 1.4536 1.9606 Low frequencies --- 86.2515 98.5533 153.8139 Diagonal vibrational polarizability: 1.0325391 1.9592240 3.8850311 Diagonal vibrational hyperpolarizability: -9.0261781 4.0742388 -19.0650300 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 86.2515 98.5532 153.8139 Red. masses -- 2.4082 2.7244 1.6131 Frc consts -- 0.0106 0.0156 0.0225 IR Inten -- 0.0276 0.0512 0.0676 Raman Activ -- 15.3311 3.3171 4.7933 Depolar (P) -- 0.7499 0.7328 0.7498 Depolar (U) -- 0.8571 0.8458 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.04 0.15 -0.02 0.18 -0.01 0.04 0.01 2 1 0.00 0.44 -0.25 0.32 -0.05 0.17 0.00 0.04 0.00 3 1 -0.03 0.21 0.05 0.12 0.00 0.37 -0.02 0.08 -0.01 4 6 -0.01 -0.11 0.11 -0.02 0.01 -0.05 -0.01 0.00 0.03 5 1 -0.03 -0.34 0.31 -0.19 0.05 -0.04 -0.01 0.00 0.03 6 6 0.00 -0.11 -0.02 0.00 -0.02 -0.26 0.00 -0.03 0.04 7 1 0.04 -0.09 -0.05 0.08 0.12 -0.41 0.03 -0.13 0.15 8 1 -0.08 -0.12 -0.06 -0.03 -0.22 -0.36 -0.04 0.11 0.09 9 6 0.06 -0.08 -0.08 -0.04 0.00 -0.07 0.03 -0.05 -0.14 10 1 0.10 -0.14 -0.10 -0.14 0.08 -0.07 -0.05 -0.30 -0.28 11 1 0.09 -0.05 -0.12 0.04 -0.06 -0.02 0.18 0.12 -0.34 12 6 0.04 0.01 -0.09 -0.05 0.01 0.08 -0.01 0.04 0.14 13 1 0.11 0.01 -0.27 -0.07 0.03 0.18 -0.04 0.13 0.52 14 6 -0.06 0.08 0.13 -0.04 0.01 0.12 -0.01 0.00 -0.07 15 1 -0.14 0.09 0.32 -0.02 0.00 0.02 0.02 -0.09 -0.46 16 1 -0.07 0.15 0.12 -0.06 0.03 0.25 -0.04 0.07 0.13 4 5 6 A A A Frequencies -- 216.4776 346.4273 469.3917 Red. masses -- 2.4418 2.5575 2.1108 Frc consts -- 0.0674 0.1808 0.2740 IR Inten -- 0.1283 0.4940 0.9525 Raman Activ -- 2.8985 4.6547 2.5969 Depolar (P) -- 0.6707 0.4548 0.2966 Depolar (U) -- 0.8029 0.6253 0.4575 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.00 0.11 -0.04 -0.03 0.17 0.04 -0.01 2 1 0.21 -0.20 0.19 -0.07 0.24 -0.24 0.51 0.10 -0.12 3 1 0.03 0.26 -0.10 0.20 -0.34 0.08 0.07 0.23 0.28 4 6 0.03 0.10 -0.09 0.18 -0.03 0.07 -0.01 -0.14 -0.13 5 1 -0.06 0.35 -0.29 0.35 -0.32 0.28 -0.03 -0.17 -0.09 6 6 0.07 -0.10 0.06 0.09 0.15 0.01 -0.09 -0.02 0.09 7 1 0.08 -0.15 0.11 0.08 0.12 0.04 -0.33 -0.18 0.28 8 1 0.19 -0.08 0.12 0.08 0.15 0.01 0.01 0.26 0.25 9 6 0.02 -0.14 0.08 -0.07 0.04 -0.03 -0.06 0.05 0.02 10 1 0.06 -0.09 0.12 -0.16 0.02 -0.07 -0.04 -0.02 -0.01 11 1 0.01 -0.16 0.11 -0.16 0.11 -0.09 -0.03 0.08 -0.02 12 6 -0.01 -0.01 -0.01 -0.09 -0.07 0.00 -0.08 0.05 -0.01 13 1 0.13 0.08 -0.06 -0.08 -0.06 0.01 -0.11 0.01 -0.07 14 6 -0.21 0.08 -0.05 -0.19 -0.04 -0.02 0.04 0.00 -0.01 15 1 -0.36 -0.01 0.00 -0.27 -0.10 -0.02 0.14 0.09 0.06 16 1 -0.23 0.25 -0.14 -0.20 0.07 -0.04 0.07 -0.15 -0.06 7 8 9 A A A Frequencies -- 604.3870 622.5446 708.9622 Red. masses -- 2.5195 1.1986 1.5284 Frc consts -- 0.5423 0.2737 0.4526 IR Inten -- 1.2265 14.6905 12.6164 Raman Activ -- 2.1875 15.6828 12.6659 Depolar (P) -- 0.5966 0.7454 0.5499 Depolar (U) -- 0.7474 0.8541 0.7096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.03 0.01 -0.03 2 1 0.16 0.02 -0.02 0.03 -0.01 0.00 0.11 -0.34 0.26 3 1 -0.07 0.11 0.17 -0.01 0.04 -0.01 -0.11 0.53 -0.47 4 6 -0.10 -0.05 -0.07 0.00 -0.01 0.00 0.07 -0.12 0.11 5 1 -0.13 -0.04 -0.07 0.00 0.00 -0.01 0.01 0.22 -0.17 6 6 -0.07 0.10 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.01 7 1 -0.26 0.06 0.04 -0.02 -0.07 0.09 0.01 0.14 -0.15 8 1 -0.12 0.23 0.02 -0.04 0.11 0.05 -0.21 -0.13 -0.13 9 6 0.11 0.10 0.00 0.01 0.01 -0.02 0.00 0.11 -0.02 10 1 0.02 0.10 -0.04 0.17 0.31 0.17 -0.02 0.06 -0.05 11 1 0.05 0.13 -0.02 -0.23 -0.20 0.24 -0.02 0.13 -0.05 12 6 0.21 -0.15 0.07 0.02 -0.03 -0.12 -0.04 -0.01 0.00 13 1 0.20 -0.17 0.02 -0.04 0.06 0.31 -0.09 -0.05 -0.01 14 6 -0.07 -0.06 0.00 -0.01 0.00 0.03 -0.03 -0.03 0.00 15 1 -0.48 -0.31 0.05 0.03 -0.09 -0.38 -0.04 -0.03 0.01 16 1 -0.12 0.39 -0.17 -0.08 0.14 0.61 -0.03 -0.03 -0.01 10 11 12 A A A Frequencies -- 867.4677 953.4054 1010.0074 Red. masses -- 1.2664 3.3019 2.2823 Frc consts -- 0.5615 1.7683 1.3717 IR Inten -- 0.3786 3.3590 2.5469 Raman Activ -- 1.7587 5.1135 9.5782 Depolar (P) -- 0.6599 0.2449 0.1887 Depolar (U) -- 0.7951 0.3934 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.08 0.00 0.02 0.11 0.04 -0.01 2 1 -0.12 -0.02 0.06 0.05 0.06 -0.06 -0.37 0.06 0.06 3 1 0.00 0.02 -0.13 -0.10 -0.05 0.29 0.33 -0.47 -0.24 4 6 0.01 -0.01 0.04 -0.09 -0.01 -0.06 0.08 0.12 0.01 5 1 -0.08 0.02 0.03 -0.13 -0.06 -0.02 -0.08 0.08 0.09 6 6 0.04 -0.02 -0.08 0.16 -0.05 0.03 -0.18 -0.18 0.01 7 1 0.02 -0.38 0.29 0.07 0.01 -0.01 -0.25 -0.13 -0.02 8 1 -0.05 0.46 0.11 0.23 -0.05 0.05 -0.20 -0.13 0.02 9 6 0.02 0.00 -0.08 0.26 0.17 0.03 0.05 0.12 -0.01 10 1 -0.09 0.43 0.08 0.38 -0.01 -0.01 0.18 0.01 -0.01 11 1 0.07 -0.32 0.26 0.36 0.20 -0.02 0.18 0.08 0.01 12 6 -0.03 0.02 0.07 -0.18 0.01 -0.04 -0.02 0.00 -0.01 13 1 -0.02 -0.01 -0.06 -0.25 -0.03 -0.01 -0.19 -0.13 0.00 14 6 -0.01 -0.01 0.00 -0.13 -0.10 0.00 0.00 -0.04 0.01 15 1 0.00 0.04 0.14 0.11 0.04 -0.02 -0.16 -0.15 0.01 16 1 0.03 -0.09 -0.26 -0.10 -0.42 0.15 -0.02 0.11 0.00 13 14 15 A A A Frequencies -- 1062.6686 1097.5730 1112.2085 Red. masses -- 2.5092 1.3323 1.2428 Frc consts -- 1.6695 0.9456 0.9058 IR Inten -- 1.8799 29.3643 91.2000 Raman Activ -- 9.8581 0.5232 0.8110 Depolar (P) -- 0.6829 0.1643 0.7433 Depolar (U) -- 0.8116 0.2822 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.03 0.00 0.05 0.03 -0.10 0.09 2 1 0.03 -0.02 0.00 -0.26 0.05 0.06 -0.18 0.60 -0.47 3 1 0.05 0.03 -0.10 0.04 0.07 -0.33 -0.09 0.33 -0.28 4 6 0.04 0.02 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 5 1 0.12 0.06 -0.02 -0.25 -0.05 0.08 -0.07 0.23 -0.18 6 6 -0.19 0.16 -0.03 0.03 0.02 -0.08 0.00 -0.01 0.00 7 1 -0.19 0.21 -0.08 -0.25 -0.10 0.08 0.00 -0.01 0.01 8 1 -0.34 0.13 -0.10 0.21 0.21 0.07 0.02 -0.02 0.00 9 6 0.18 -0.16 0.03 -0.01 -0.01 0.09 0.00 0.01 0.01 10 1 0.23 -0.10 0.08 -0.13 -0.20 -0.05 0.01 -0.01 0.00 11 1 0.19 -0.23 0.09 0.08 0.16 -0.11 0.01 0.02 -0.01 12 6 -0.04 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 13 1 0.22 0.19 -0.02 0.06 0.06 0.09 0.00 -0.02 -0.08 14 6 -0.08 -0.02 0.00 0.00 -0.01 -0.10 0.00 0.01 0.04 15 1 0.27 0.20 -0.02 0.01 0.13 0.39 0.02 -0.06 -0.23 16 1 -0.02 -0.48 0.02 -0.06 0.03 0.50 0.01 -0.02 -0.13 16 17 18 A A A Frequencies -- 1117.4789 1164.7705 1171.2036 Red. masses -- 1.2621 1.1543 1.2492 Frc consts -- 0.9286 0.9227 1.0096 IR Inten -- 28.0448 3.1254 2.1131 Raman Activ -- 2.0865 2.0677 6.8470 Depolar (P) -- 0.6376 0.7210 0.7031 Depolar (U) -- 0.7787 0.8379 0.8256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.02 0.02 -0.03 0.00 -0.06 0.03 2 1 0.15 0.19 -0.23 0.04 0.07 -0.08 0.12 -0.11 0.06 3 1 -0.07 0.07 0.16 0.04 -0.19 0.22 -0.13 0.38 -0.21 4 6 0.01 0.03 0.01 0.02 -0.04 0.04 -0.01 0.09 -0.05 5 1 0.19 0.15 -0.15 -0.02 0.32 -0.26 0.25 -0.49 0.39 6 6 -0.03 -0.02 0.05 0.00 0.00 -0.01 -0.02 -0.01 0.01 7 1 0.18 0.06 -0.05 0.06 -0.04 0.03 0.07 0.01 -0.01 8 1 -0.16 -0.15 -0.06 -0.09 0.03 -0.02 -0.03 -0.03 0.00 9 6 0.01 0.00 -0.06 0.00 0.00 0.01 0.01 0.00 -0.02 10 1 0.09 0.14 0.04 -0.13 0.02 -0.02 0.03 0.04 0.01 11 1 -0.03 -0.13 0.08 0.10 -0.01 0.01 0.11 -0.08 0.05 12 6 -0.01 0.01 0.03 -0.01 0.01 0.07 -0.02 0.02 0.06 13 1 -0.09 0.02 0.27 0.09 -0.13 -0.63 -0.03 -0.12 -0.40 14 6 0.02 -0.03 -0.10 0.01 -0.01 -0.05 0.02 -0.02 -0.03 15 1 -0.13 0.09 0.66 0.03 -0.04 -0.20 -0.05 -0.08 -0.08 16 1 -0.03 0.10 0.21 -0.05 0.08 0.44 -0.03 0.12 0.24 19 20 21 A A A Frequencies -- 1227.0260 1259.8898 1374.6314 Red. masses -- 1.5596 1.6660 1.2976 Frc consts -- 1.3835 1.5581 1.4446 IR Inten -- 0.8226 2.6147 0.9324 Raman Activ -- 1.9628 1.0921 4.4258 Depolar (P) -- 0.3995 0.3127 0.6890 Depolar (U) -- 0.5710 0.4764 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 -0.04 -0.03 0.06 0.02 0.01 2 1 -0.12 0.03 0.02 0.29 -0.01 -0.11 -0.13 0.01 0.04 3 1 0.07 -0.06 -0.11 -0.15 0.15 0.23 0.14 -0.13 -0.18 4 6 -0.03 0.01 -0.04 0.06 0.08 0.05 -0.08 -0.03 -0.06 5 1 -0.11 -0.10 0.07 0.37 0.03 0.02 -0.13 -0.10 0.00 6 6 0.02 -0.06 0.07 -0.04 -0.09 -0.07 0.03 0.03 0.07 7 1 -0.01 0.08 -0.07 0.09 -0.29 0.12 0.51 0.04 0.02 8 1 -0.04 -0.18 0.00 -0.21 0.18 -0.01 -0.48 0.01 -0.11 9 6 -0.02 0.06 -0.08 -0.03 0.07 0.09 0.00 -0.01 0.03 10 1 -0.11 0.23 -0.03 -0.38 -0.08 -0.11 -0.43 0.08 -0.08 11 1 -0.38 0.06 -0.01 0.28 0.17 -0.07 0.38 -0.07 0.05 12 6 0.09 -0.05 0.07 0.06 -0.04 -0.07 -0.01 -0.01 -0.05 13 1 0.42 0.16 -0.10 0.15 0.10 0.17 -0.02 0.02 0.07 14 6 -0.09 0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.01 15 1 0.33 0.30 0.01 0.15 0.12 -0.06 -0.02 -0.02 0.00 16 1 -0.03 -0.45 0.11 -0.02 -0.22 0.04 0.00 0.04 0.02 22 23 24 A A A Frequencies -- 1437.0127 1452.7636 1471.8163 Red. masses -- 1.3402 1.1170 1.2395 Frc consts -- 1.6306 1.3889 1.5820 IR Inten -- 2.2305 0.1890 1.3851 Raman Activ -- 5.1539 39.7972 7.2690 Depolar (P) -- 0.4962 0.6532 0.5818 Depolar (U) -- 0.6633 0.7902 0.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.02 -0.03 -0.05 0.00 0.06 0.07 2 1 -0.08 -0.02 0.07 0.20 -0.03 -0.10 -0.32 0.04 0.15 3 1 0.04 -0.02 -0.09 0.04 -0.04 -0.07 0.02 -0.01 -0.01 4 6 -0.02 -0.05 0.00 -0.02 0.02 0.02 -0.03 -0.05 -0.06 5 1 0.19 0.01 -0.10 -0.36 -0.01 0.14 0.65 -0.04 -0.24 6 6 -0.09 0.05 -0.02 0.00 0.01 -0.04 0.02 -0.02 -0.04 7 1 0.47 -0.15 0.12 0.45 -0.19 0.12 0.11 -0.12 0.04 8 1 0.54 -0.19 0.09 -0.28 0.17 -0.06 -0.23 0.13 -0.06 9 6 -0.07 0.05 -0.02 -0.02 0.01 0.04 0.00 0.01 0.02 10 1 0.28 -0.07 0.05 0.47 -0.23 0.10 0.22 -0.12 0.05 11 1 0.39 -0.12 0.08 -0.31 0.18 -0.08 -0.28 0.14 -0.07 12 6 0.06 -0.03 0.01 0.01 0.00 0.03 -0.02 0.03 0.01 13 1 -0.06 -0.12 0.02 -0.01 -0.04 -0.03 0.20 0.19 -0.04 14 6 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.01 15 1 0.10 0.10 -0.01 0.02 0.03 0.02 -0.10 -0.11 0.02 16 1 -0.02 -0.11 0.02 0.00 -0.02 0.00 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1478.0408 1515.8161 1614.8218 Red. masses -- 1.2544 1.4322 1.1811 Frc consts -- 1.6146 1.9388 1.8145 IR Inten -- 0.8637 1.3156 1.1954 Raman Activ -- 20.8735 7.0791 26.7311 Depolar (P) -- 0.3465 0.3992 0.7050 Depolar (U) -- 0.5147 0.5706 0.8270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.01 0.02 2 1 0.12 -0.02 -0.05 0.02 -0.01 0.01 0.47 0.04 -0.12 3 1 0.00 0.00 -0.02 0.02 -0.01 -0.05 0.18 -0.30 -0.43 4 6 0.00 0.01 0.03 0.00 -0.01 0.00 -0.08 0.01 0.04 5 1 -0.20 0.01 0.07 0.05 -0.01 -0.01 0.23 0.03 -0.05 6 6 -0.04 0.01 0.00 -0.10 0.01 -0.02 0.02 -0.03 -0.01 7 1 0.13 -0.04 0.04 0.35 -0.18 0.12 -0.06 0.13 -0.14 8 1 0.24 -0.11 0.05 0.33 -0.16 0.05 0.08 0.17 0.10 9 6 -0.01 0.02 -0.01 0.15 -0.02 0.03 0.01 0.02 -0.01 10 1 -0.04 0.09 0.00 -0.47 0.16 -0.10 0.01 -0.11 -0.06 11 1 0.09 0.01 -0.01 -0.54 0.20 -0.10 0.01 -0.09 0.10 12 6 -0.05 0.06 -0.02 -0.04 -0.01 0.00 -0.05 -0.05 0.00 13 1 0.58 0.55 -0.04 -0.13 -0.08 0.00 0.14 0.09 0.00 14 6 0.03 -0.10 0.03 0.02 0.02 0.00 0.01 -0.01 0.00 15 1 -0.26 -0.30 0.03 0.04 0.04 0.00 0.27 0.17 -0.01 16 1 0.00 -0.02 0.00 0.01 0.13 -0.03 -0.03 0.37 -0.08 28 29 30 A A A Frequencies -- 1617.1719 1645.5535 1656.1690 Red. masses -- 1.1948 1.0710 1.0983 Frc consts -- 1.8410 1.7087 1.7749 IR Inten -- 2.4277 5.3098 5.9533 Raman Activ -- 14.0115 15.9067 1.8179 Depolar (P) -- 0.3430 0.7467 0.5747 Depolar (U) -- 0.5108 0.8550 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.35 0.03 -0.08 0.04 0.00 -0.01 0.10 0.00 -0.02 3 1 0.13 -0.22 -0.33 0.02 -0.03 -0.04 0.03 -0.06 -0.09 4 6 -0.06 0.00 0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 5 1 0.16 0.02 -0.03 0.03 0.00 -0.01 0.03 -0.01 0.01 6 6 0.02 0.00 -0.01 0.01 0.01 0.00 0.04 0.07 -0.01 7 1 -0.08 0.00 0.01 -0.08 -0.09 0.10 -0.29 -0.39 0.46 8 1 0.05 0.00 0.00 -0.04 -0.12 -0.07 -0.14 -0.56 -0.34 9 6 -0.01 -0.04 0.00 -0.02 -0.06 0.01 0.01 0.03 -0.01 10 1 -0.06 0.13 0.06 0.15 0.56 0.32 -0.01 -0.15 -0.08 11 1 -0.03 0.09 -0.11 0.24 0.39 -0.47 -0.03 -0.11 0.13 12 6 0.06 0.07 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.21 -0.13 0.00 0.03 0.01 0.00 0.03 0.02 0.00 14 6 -0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 15 1 -0.40 -0.26 0.00 0.17 0.11 0.00 0.04 0.03 0.00 16 1 0.05 -0.54 0.12 -0.03 0.19 -0.04 0.00 0.05 -0.01 31 32 33 A A A Frequencies -- 1857.4617 1858.2648 3184.2174 Red. masses -- 4.0072 3.8588 1.0606 Frc consts -- 8.1457 7.8509 6.3360 IR Inten -- 13.7008 7.5462 18.3630 Raman Activ -- 12.7893 26.9785 112.0769 Depolar (P) -- 0.3423 0.0736 0.1483 Depolar (U) -- 0.5100 0.1372 0.2582 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.08 -0.19 0.12 -0.04 -0.09 0.00 0.00 0.00 2 1 -0.44 -0.16 -0.05 -0.22 -0.08 -0.02 0.00 0.00 0.00 3 1 0.09 0.28 0.31 0.05 0.14 0.15 0.00 0.00 0.00 4 6 -0.28 0.07 0.18 -0.14 0.03 0.09 0.00 0.00 0.00 5 1 0.34 0.13 0.04 0.17 0.06 0.02 0.00 0.01 0.01 6 6 0.04 -0.01 -0.02 0.03 0.00 -0.01 0.00 -0.01 0.00 7 1 -0.13 0.00 0.00 -0.08 -0.01 0.01 0.01 0.08 0.08 8 1 0.14 0.02 0.03 0.05 0.00 0.00 0.03 0.03 -0.08 9 6 0.02 0.01 0.00 -0.01 -0.03 0.00 0.02 0.06 0.01 10 1 0.06 0.05 0.02 -0.16 -0.06 -0.06 -0.14 -0.17 0.43 11 1 0.07 0.03 -0.03 -0.17 -0.04 0.04 -0.08 -0.60 -0.60 12 6 -0.09 -0.14 0.02 0.18 0.28 -0.04 0.00 0.00 0.00 13 1 0.18 0.03 0.01 -0.35 -0.06 -0.03 -0.03 0.05 -0.01 14 6 0.07 0.14 -0.02 -0.14 -0.27 0.04 0.00 0.00 0.00 15 1 -0.24 -0.04 -0.03 0.47 0.08 0.04 0.01 -0.01 0.00 16 1 0.13 -0.16 0.05 -0.25 0.33 -0.10 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3200.8176 3212.4549 3251.6314 Red. masses -- 1.0680 1.0894 1.1019 Frc consts -- 6.4468 6.6239 6.8642 IR Inten -- 14.6587 19.8456 20.3883 Raman Activ -- 95.1444 63.5814 19.8168 Depolar (P) -- 0.3485 0.7439 0.6523 Depolar (U) -- 0.5169 0.8532 0.7896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.11 -0.12 6 6 0.02 0.05 -0.04 -0.01 -0.03 -0.01 0.01 -0.03 -0.08 7 1 -0.02 -0.25 -0.27 0.03 0.29 0.30 0.05 0.58 0.57 8 1 -0.25 -0.32 0.74 0.05 0.07 -0.17 -0.14 -0.20 0.41 9 6 0.00 0.01 0.03 -0.02 0.00 0.08 0.00 0.00 -0.03 10 1 0.08 0.10 -0.22 0.24 0.31 -0.69 -0.07 -0.09 0.20 11 1 -0.03 -0.20 -0.19 -0.05 -0.27 -0.24 0.02 0.13 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3303.5807 3303.7882 3316.1744 Red. masses -- 1.0739 1.0765 1.0836 Frc consts -- 6.9054 6.9229 7.0206 IR Inten -- 14.7406 27.8334 5.6508 Raman Activ -- 32.6506 52.3764 126.6143 Depolar (P) -- 0.4890 0.6783 0.1579 Depolar (U) -- 0.6568 0.8083 0.2727 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 0.00 -0.01 0.03 -0.03 -0.04 2 1 0.05 0.21 0.25 0.04 0.16 0.18 0.10 0.43 0.51 3 1 -0.37 -0.14 -0.05 -0.27 -0.10 -0.04 -0.37 -0.14 -0.05 4 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.03 0.00 0.04 0.04 5 1 0.11 0.40 0.46 0.08 0.27 0.31 -0.11 -0.39 -0.45 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.01 0.07 0.07 0.01 0.05 0.05 0.00 -0.03 -0.03 8 1 -0.02 -0.03 0.05 -0.01 -0.02 0.03 0.02 0.02 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.01 0.04 0.03 0.00 -0.02 -0.01 12 6 -0.03 0.03 -0.01 0.04 -0.05 0.01 0.00 0.00 0.00 13 1 0.30 -0.40 0.12 -0.44 0.58 -0.17 0.01 -0.01 0.00 14 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.06 -0.08 0.02 -0.08 0.11 -0.03 0.01 -0.01 0.00 16 1 -0.21 -0.03 -0.02 0.30 0.04 0.03 -0.02 0.00 0.00 40 41 42 A A A Frequencies -- 3327.9398 3385.8481 3395.2799 Red. masses -- 1.0730 1.1139 1.1134 Frc consts -- 7.0019 7.5240 7.5623 IR Inten -- 8.1777 22.7249 23.3297 Raman Activ -- 155.1731 71.0512 57.7857 Depolar (P) -- 0.1240 0.5879 0.6636 Depolar (U) -- 0.2207 0.7405 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.05 -0.04 0.00 0.00 0.00 2 1 0.00 -0.01 -0.01 0.08 0.39 0.46 0.00 0.00 0.01 3 1 0.01 0.00 0.00 0.72 0.26 0.08 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 0.11 0.13 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.01 0.02 0.02 0.00 0.01 0.01 8 1 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.22 0.29 -0.09 0.00 0.00 0.00 -0.07 0.10 -0.03 14 6 0.03 0.06 -0.01 0.00 0.00 0.00 0.09 -0.04 0.02 15 1 0.36 -0.52 0.15 0.01 -0.01 0.00 -0.39 0.60 -0.17 16 1 -0.65 -0.08 -0.06 0.01 0.00 0.00 -0.64 -0.10 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 156.280851170.432131242.81615 X 0.99999 0.00382 -0.00287 Y -0.00374 0.99958 0.02882 Z 0.00298 -0.02881 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55422 0.07400 0.06969 Rotational constants (GHZ): 11.54806 1.54194 1.45214 Zero-point vibrational energy 402015.6 (Joules/Mol) 96.08404 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.10 141.80 221.30 311.46 498.43 (Kelvin) 675.35 869.58 895.70 1020.04 1248.09 1371.74 1453.17 1528.94 1579.16 1600.22 1607.80 1675.84 1685.10 1765.41 1812.70 1977.79 2067.54 2090.20 2117.61 2126.57 2180.92 2323.37 2326.75 2367.58 2382.85 2672.47 2673.63 4581.37 4605.26 4622.00 4678.37 4753.11 4753.41 4771.23 4788.16 4871.47 4885.04 Zero-point correction= 0.153120 (Hartree/Particle) Thermal correction to Energy= 0.160008 Thermal correction to Enthalpy= 0.160952 Thermal correction to Gibbs Free Energy= 0.122059 Sum of electronic and zero-point Energies= -231.537851 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568912 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.348 81.859 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.629 17.387 15.808 Vibration 1 0.601 1.959 3.743 Vibration 2 0.604 1.950 3.483 Vibration 3 0.619 1.898 2.625 Vibration 4 0.645 1.816 1.988 Vibration 5 0.724 1.583 1.182 Vibration 6 0.826 1.318 0.739 Vibration 7 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.719597D-56 -56.142911 -129.273829 Total V=0 0.193685D+15 14.287096 32.897255 Vib (Bot) 0.144250D-68 -68.840884 -158.511993 Vib (Bot) 1 0.238531D+01 0.377545 0.869329 Vib (Bot) 2 0.208298D+01 0.318686 0.733801 Vib (Bot) 3 0.131681D+01 0.119522 0.275210 Vib (Bot) 4 0.915077D+00 -0.038542 -0.088747 Vib (Bot) 5 0.533809D+00 -0.272614 -0.627718 Vib (Bot) 6 0.359530D+00 -0.444264 -1.022956 Vib (Bot) 7 0.245944D+00 -0.609163 -1.402650 Vib (V=0) 0.388260D+02 1.589123 3.659091 Vib (V=0) 1 0.293715D+01 0.467926 1.077440 Vib (V=0) 2 0.264215D+01 0.421958 0.971594 Vib (V=0) 3 0.190854D+01 0.280701 0.646338 Vib (V=0) 4 0.154277D+01 0.188301 0.433579 Vib (V=0) 5 0.123140D+01 0.090401 0.208155 Vib (V=0) 6 0.111584D+01 0.047603 0.109610 Vib (V=0) 7 0.105722D+01 0.024163 0.055638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170677D+06 5.232176 12.047530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011860 -0.000008985 -0.000000078 2 1 0.000000281 0.000000085 0.000000752 3 1 -0.000008852 0.000008426 0.000010350 4 6 0.000016178 -0.000031844 -0.000039571 5 1 -0.000009606 0.000005072 0.000006137 6 6 -0.000016508 0.000028514 0.000039188 7 1 0.000006179 0.000003094 0.000000805 8 1 0.000003743 0.000006394 -0.000006636 9 6 -0.000016350 0.000015682 -0.000017464 10 1 -0.000002655 -0.000002889 -0.000012422 11 1 0.000018453 0.000007927 0.000003729 12 6 0.000013132 -0.000022364 0.000030565 13 1 -0.000003366 0.000006800 -0.000003112 14 6 -0.000009598 -0.000023024 -0.000002622 15 1 0.000000808 0.000001872 0.000000061 16 1 -0.000003698 0.000005241 -0.000009681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039571 RMS 0.000014500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029457 RMS 0.000008469 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00206 0.00220 0.00437 0.02427 0.02445 Eigenvalues --- 0.03560 0.03717 0.04487 0.05110 0.05176 Eigenvalues --- 0.05262 0.05266 0.05336 0.09070 0.09563 Eigenvalues --- 0.12448 0.12791 0.12852 0.13762 0.13954 Eigenvalues --- 0.15496 0.16217 0.16700 0.19714 0.20374 Eigenvalues --- 0.22792 0.26193 0.29916 0.32819 0.35840 Eigenvalues --- 0.36254 0.36648 0.37408 0.37755 0.38866 Eigenvalues --- 0.38877 0.39536 0.39807 0.39962 0.40697 Eigenvalues --- 0.73990 0.74281 Angle between quadratic step and forces= 51.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010518 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R2 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R3 2.48698 -0.00001 0.00000 -0.00001 -0.00001 2.48697 R4 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03512 R5 2.85306 0.00001 0.00000 0.00003 0.00003 2.85309 R6 2.04816 0.00000 0.00000 0.00000 0.00000 2.04817 R7 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R8 2.91716 0.00001 0.00000 0.00004 0.00004 2.91720 R9 2.05329 0.00001 0.00000 0.00003 0.00003 2.05332 R10 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R11 2.85946 -0.00002 0.00000 -0.00004 -0.00004 2.85942 R12 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R13 2.48775 -0.00002 0.00000 -0.00003 -0.00003 2.48772 R14 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R15 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 A1 2.03031 0.00000 0.00000 -0.00003 -0.00003 2.03029 A2 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 A3 2.12670 0.00001 0.00000 0.00004 0.00004 2.12674 A4 2.08909 0.00000 0.00000 -0.00001 -0.00001 2.08908 A5 2.17760 -0.00001 0.00000 -0.00004 -0.00004 2.17756 A6 2.01639 0.00001 0.00000 0.00005 0.00005 2.01644 A7 1.91773 0.00001 0.00000 0.00005 0.00005 1.91778 A8 1.91073 0.00001 0.00000 0.00007 0.00007 1.91080 A9 1.93514 -0.00003 0.00000 -0.00011 -0.00011 1.93503 A10 1.88368 -0.00001 0.00000 -0.00001 -0.00001 1.88367 A11 1.91315 0.00000 0.00000 -0.00002 -0.00002 1.91313 A12 1.90261 0.00001 0.00000 0.00002 0.00002 1.90263 A13 1.89545 0.00000 0.00000 0.00003 0.00003 1.89548 A14 1.90337 0.00001 0.00000 0.00001 0.00001 1.90338 A15 2.00969 0.00001 0.00000 0.00004 0.00004 2.00973 A16 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A17 1.89892 0.00000 0.00000 0.00003 0.00003 1.89895 A18 1.89309 -0.00002 0.00000 -0.00015 -0.00015 1.89294 A19 1.99505 0.00001 0.00000 0.00004 0.00004 1.99509 A20 2.21331 -0.00001 0.00000 -0.00005 -0.00005 2.21326 A21 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 A22 2.14354 0.00000 0.00000 0.00002 0.00002 2.14356 A23 2.11525 0.00000 0.00000 0.00001 0.00001 2.11525 A24 2.02439 0.00000 0.00000 -0.00002 -0.00002 2.02437 D1 -3.14119 -0.00001 0.00000 -0.00017 -0.00017 -3.14137 D2 -0.01633 0.00001 0.00000 0.00025 0.00025 -0.01608 D3 0.00285 0.00001 0.00000 0.00003 0.00003 0.00288 D4 3.12771 0.00002 0.00000 0.00046 0.00046 3.12817 D5 0.11939 -0.00001 0.00000 -0.00010 -0.00010 0.11928 D6 2.18519 0.00000 0.00000 -0.00004 -0.00004 2.18515 D7 -1.99819 0.00000 0.00000 -0.00004 -0.00004 -1.99823 D8 -3.03831 0.00000 0.00000 0.00031 0.00031 -3.03801 D9 -0.97251 0.00001 0.00000 0.00037 0.00037 -0.97214 D10 1.12730 0.00001 0.00000 0.00037 0.00037 1.12767 D11 1.03659 0.00000 0.00000 0.00003 0.00003 1.03663 D12 -0.98077 -0.00001 0.00000 -0.00003 -0.00003 -0.98081 D13 -3.11292 0.00001 0.00000 0.00013 0.00013 -3.11280 D14 -1.08368 0.00000 0.00000 0.00006 0.00006 -1.08362 D15 -3.10104 -0.00001 0.00000 -0.00001 -0.00001 -3.10105 D16 1.04999 0.00001 0.00000 0.00015 0.00015 1.05014 D17 3.14122 0.00000 0.00000 0.00007 0.00007 3.14129 D18 1.12386 -0.00001 0.00000 0.00000 0.00000 1.12386 D19 -1.00829 0.00001 0.00000 0.00016 0.00016 -1.00813 D20 3.13958 0.00000 0.00000 0.00007 0.00007 3.13965 D21 -0.00376 0.00000 0.00000 -0.00023 -0.00023 -0.00399 D22 -1.01179 0.00001 0.00000 0.00016 0.00016 -1.01164 D23 2.12804 0.00000 0.00000 -0.00013 -0.00013 2.12791 D24 1.00192 0.00000 0.00000 0.00014 0.00014 1.00205 D25 -2.14143 -0.00001 0.00000 -0.00015 -0.00015 -2.14159 D26 0.00075 0.00000 0.00000 0.00018 0.00018 0.00093 D27 -3.14059 0.00001 0.00000 0.00034 0.00034 -3.14026 D28 3.14051 0.00000 0.00000 -0.00012 -0.00012 3.14039 D29 -0.00083 0.00001 0.00000 0.00003 0.00003 -0.00080 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.323540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3284 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8207 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8508 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6961 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.767 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5305 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8779 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4767 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8756 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9268 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6152 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0113 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6012 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0551 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1467 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4241 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7999 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4661 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.308 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8134 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.816 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1948 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9892 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9771 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9357 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1634 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2047 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.8404 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2022 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4877 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.0824 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.7207 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.5894 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.3924 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.194 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.3573 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.0901 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.6766 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 60.1602 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9789 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.3924 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.7708 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.885 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2157 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.9716 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 121.9278 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.4055 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.6951 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.043 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9428 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9382 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|KFL13|07-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.3232330598,2.6328759652,1.4958998146|H,-1.4 250961247,3.5697465461,0.9794890271|H,-2.1762202518,1.9817035148,1.473 4295757|C,-0.2143941693,2.3034958893,2.1235784133|H,-0.1494895179,1.35 52373685,2.6299383382|C,1.0280340243,3.1592260377,2.1829161423|H,0.830 0330421,4.1277129335,1.738458389|H,1.3088585806,3.3183994727,3.2197287 556|C,2.2000432581,2.4794037064,1.4431655621|H,1.9119773054,2.32302778 81,0.4072299311|H,2.3639916358,1.4920985314,1.869186864|C,3.5083548562 ,3.2389313769,1.4761711591|H,4.3168938888,2.7518213151,0.9579300649|C, 3.7332060884,4.3978481326,2.0587648814|H,2.9743392486,4.9380497953,2.5 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 10:34:32 2015.