Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7768. 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 01-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- REACT_GAUCHE_3 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23779 2.35991 -2.26406 H -0.20129 2.70929 -3.17513 H 1.08611 1.7085 -2.29437 C -0.28054 2.74245 -1.07176 H 0.15854 2.39307 -0.16069 C -1.50148 3.67999 -1.02814 H -1.16965 4.69703 -1.00749 H -2.10562 3.5195 -1.89656 C -2.33051 3.38476 0.23564 H -2.66234 2.36773 0.21499 H -3.17883 4.03617 0.26595 C -1.461 3.61575 1.48552 H -1.43284 4.58083 1.94676 C -0.7315 2.59672 2.00124 H -0.75967 1.63164 1.54001 H -0.12736 2.75721 2.86966 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) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 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) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 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 0.237787 2.359909 -2.264060 2 1 0 -0.201287 2.709287 -3.175130 3 1 0 1.086105 1.708497 -2.294369 4 6 0 -0.280537 2.742449 -1.071764 5 1 0 0.158538 2.393072 -0.160694 6 6 0 -1.501482 3.679994 -1.028142 7 1 0 -1.169648 4.697029 -1.007494 8 1 0 -2.105621 3.519500 -1.896564 9 6 0 -2.330511 3.384762 0.235642 10 1 0 -2.662344 2.367727 0.214994 11 1 0 -3.178829 4.036173 0.265951 12 6 0 -1.461003 3.615754 1.485521 13 1 0 -1.432841 4.580828 1.946757 14 6 0 -0.731504 2.596719 2.001241 15 1 0 -0.759667 1.631644 1.540007 16 1 0 -0.127364 2.757214 2.869663 --------------------------------------------------------------------- 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 3.003658 3.096368 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 3.815302 4.203142 4.558767 2.732978 2.845902 11 H 4.569911 4.739981 5.492083 3.444314 3.744306 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 5.045241 5.590449 5.708110 3.717379 3.429302 14 C 4.380456 5.204673 4.748148 3.109335 2.346829 15 H 3.999526 4.868841 4.256197 2.878332 2.077319 16 H 5.162005 6.045435 5.407360 3.944430 3.065518 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 3.067328 14 C 3.308098 3.695370 4.234691 2.509019 2.640315 15 H 3.367701 4.006798 4.145553 2.691159 2.432624 16 H 4.234691 4.458877 5.216465 3.490808 3.691219 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 -2.510009 -0.597307 0.023553 2 1 0 -3.171476 0.243725 0.018248 3 1 0 -2.904760 -1.587870 0.112192 4 6 0 -1.172265 -0.407918 -0.081993 5 1 0 -0.510798 -1.248949 -0.076688 6 6 0 -0.604119 1.017752 -0.209565 7 1 0 -0.543037 1.286156 -1.243552 8 1 0 -1.247009 1.704808 0.299893 9 6 0 0.801395 1.068275 0.417792 10 1 0 0.740313 0.799872 1.451779 11 1 0 1.196146 2.058838 0.329154 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 1.264438 -1.525433 0.966071 16 1 0 2.470512 -1.888349 -0.393479 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169757 2.2334483 1.7705371 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 219.9050717469 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= 1.01D-02 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=4723204. 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) = -231.676752125 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.400058 0.395432 0.533945 -0.037175 -0.084854 2 H 0.400058 0.469008 -0.019343 -0.054636 0.001835 -0.001427 3 H 0.395432 -0.019343 0.467298 -0.051971 -0.000871 0.002626 4 C 0.533945 -0.054636 -0.051971 5.327861 0.391795 0.278474 5 H -0.037175 0.001835 -0.000871 0.391795 0.421471 -0.031979 6 C -0.084854 -0.001427 0.002626 0.278474 -0.031979 5.454204 7 H -0.001183 0.000259 -0.000061 -0.047190 0.001069 0.383575 8 H 0.000227 0.001543 0.000056 -0.045841 0.001719 0.391913 9 C 0.002572 0.000010 -0.000077 -0.086644 -0.002845 0.238590 10 H 0.000224 0.000006 -0.000003 -0.000737 0.000623 -0.044586 11 H -0.000046 -0.000001 0.000001 0.003946 0.000022 -0.042348 12 C 0.000353 -0.000008 0.000003 -0.010218 0.001800 -0.098249 13 H -0.000001 0.000000 0.000000 0.000035 0.000092 0.001051 14 C 0.000239 -0.000004 0.000009 -0.008251 -0.000667 0.001246 15 H 0.000071 -0.000001 0.000000 -0.000752 -0.001373 0.000337 16 H -0.000001 0.000000 0.000000 0.000148 0.000296 -0.000066 7 8 9 10 11 12 1 C -0.001183 0.000227 0.002572 0.000224 -0.000046 0.000353 2 H 0.000259 0.001543 0.000010 0.000006 -0.000001 -0.000008 3 H -0.000061 0.000056 -0.000077 -0.000003 0.000001 0.000003 4 C -0.047190 -0.045841 -0.086644 -0.000737 0.003946 -0.010218 5 H 0.001069 0.001719 -0.002845 0.000623 0.000022 0.001800 6 C 0.383575 0.391913 0.238590 -0.044586 -0.042348 -0.098249 7 H 0.498790 -0.021920 -0.045897 0.003191 -0.001221 -0.001067 8 H -0.021920 0.484523 -0.039045 -0.001289 -0.001685 0.004044 9 C -0.045897 -0.039045 5.452833 0.392583 0.389766 0.282186 10 H 0.003191 -0.001289 0.392583 0.481330 -0.021227 -0.045882 11 H -0.001221 -0.001685 0.389766 -0.021227 0.491407 -0.041960 12 C -0.001067 0.004044 0.282186 -0.045882 -0.041960 5.314398 13 H 0.000496 -0.000031 -0.029946 0.001593 -0.001477 0.400334 14 C 0.000365 -0.000082 -0.090268 -0.000395 0.002704 0.520198 15 H 0.000022 -0.000012 -0.001637 0.001537 0.000026 -0.054743 16 H 0.000001 0.000001 0.002470 0.000054 -0.000055 -0.049547 13 14 15 16 1 C -0.000001 0.000239 0.000071 -0.000001 2 H 0.000000 -0.000004 -0.000001 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000035 -0.008251 -0.000752 0.000148 5 H 0.000092 -0.000667 -0.001373 0.000296 6 C 0.001051 0.001246 0.000337 -0.000066 7 H 0.000496 0.000365 0.000022 0.000001 8 H -0.000031 -0.000082 -0.000012 0.000001 9 C -0.029946 -0.090268 -0.001637 0.002470 10 H 0.001593 -0.000395 0.001537 0.000054 11 H -0.001477 0.002704 0.000026 -0.000055 12 C 0.400334 0.520198 -0.054743 -0.049547 13 H 0.440352 -0.039669 0.001916 -0.001310 14 C -0.039669 5.248869 0.402259 0.394429 15 H 0.001916 0.402259 0.461584 -0.018301 16 H -0.001310 0.394429 -0.018301 0.458660 Mulliken charges: 1 1 C -0.428676 2 H 0.202700 3 H 0.206900 4 C -0.229963 5 H 0.254186 6 C -0.448507 7 H 0.230769 8 H 0.225879 9 C -0.464651 10 H 0.232980 11 H 0.222150 12 C -0.221642 13 H 0.226565 14 C -0.430982 15 H 0.209068 16 H 0.213220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 4 C 0.024224 6 C 0.008142 9 C -0.009521 12 C 0.004923 14 C -0.008693 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0638 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050717469D+02 E-N=-9.779556029238D+02 KE= 2.311595870536D+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 -0.016926861 0.011322702 0.049714622 2 1 0.002596628 -0.002213315 -0.004990528 3 1 0.001835274 -0.000963449 -0.005289567 4 6 0.008254328 -0.004852049 -0.062170210 5 1 -0.001119997 0.005333051 -0.003328421 6 6 0.016556095 -0.020675715 0.015796652 7 1 0.002489962 0.010686319 -0.000251746 8 1 -0.003536410 0.000320748 -0.009203060 9 6 0.017032149 0.015151523 0.015717914 10 1 -0.003934803 -0.007945484 0.000193655 11 1 -0.010154331 0.004126942 0.000319175 12 6 0.012163575 -0.050461544 0.008203892 13 1 -0.001090822 0.003857763 -0.001982931 14 6 -0.028220186 0.044791841 -0.009604392 15 1 0.000572983 -0.004021337 0.005697108 16 1 0.003482415 -0.004457997 0.001177837 ------------------------------------------------------------------- Cartesian Forces: Max 0.062170210 RMS 0.017586737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041772598 RMS 0.011908185 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=-3.59500185D-02 EMin= 2.36824057D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347140 RMS(Int)= 0.01409449 Iteration 2 RMS(Cart)= 0.02373160 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R2 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R3 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R4 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R5 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R6 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R7 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R8 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R9 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R10 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R11 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R12 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R13 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R14 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R15 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 A1 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A2 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A3 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A4 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A5 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A6 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A7 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A8 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A9 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A10 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A11 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A12 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A13 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A14 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A15 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A16 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A17 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A18 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A19 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A20 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A21 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A22 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A23 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A24 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 D1 -3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D2 0.00000 -0.00070 0.00000 -0.01280 -0.01286 -0.01286 D3 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D4 -3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D5 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D6 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D7 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D8 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D9 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D10 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D11 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D12 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D15 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D16 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D17 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D18 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D19 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D20 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D21 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D22 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D23 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D24 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D25 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D26 0.00000 -0.00209 0.00000 -0.02528 -0.02502 -0.02502 D27 3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D28 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D29 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.032299 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204017 2.417466 -2.555186 2 1 0 -0.350496 2.769118 -3.403828 3 1 0 1.068369 1.808363 -2.735517 4 6 0 -0.164076 2.724871 -1.326435 5 1 0 0.410099 2.366208 -0.505782 6 6 0 -1.377317 3.603259 -1.032509 7 1 0 -1.057545 4.638201 -1.016778 8 1 0 -2.048951 3.469923 -1.869620 9 6 0 -2.199093 3.325466 0.280011 10 1 0 -2.579274 2.313855 0.275698 11 1 0 -3.042338 4.004266 0.250961 12 6 0 -1.480179 3.582356 1.606550 13 1 0 -1.467408 4.596390 1.957636 14 6 0 -0.934080 2.648107 2.361359 15 1 0 -0.985273 1.613878 2.086276 16 1 0 -0.456663 2.898832 3.288722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073003 0.000000 3 H 1.072674 1.839257 0.000000 4 C 1.319023 2.086210 2.084328 0.000000 5 H 2.060378 3.023163 2.390864 1.063856 0.000000 6 C 2.495049 2.715384 3.478975 1.526404 2.236648 7 H 2.981594 3.113101 3.934661 2.134246 2.752644 8 H 2.579444 2.393674 3.637066 2.098311 3.020790 9 C 3.825930 4.159027 4.698012 2.661330 2.888863 10 H 3.971316 4.325925 4.756915 2.927276 3.090276 11 H 4.575064 4.704156 5.535246 3.522700 3.895538 12 C 4.638268 5.200137 5.338136 3.327131 3.084495 13 H 5.282702 5.773363 6.019049 3.998297 3.816697 14 C 5.051819 5.795912 5.540137 3.768106 3.179116 15 H 4.858326 5.646128 5.244517 3.681748 3.038392 16 H 5.900803 6.694649 6.309224 4.627693 3.928514 6 7 8 9 10 6 C 0.000000 7 H 1.083332 0.000000 8 H 1.081493 1.753596 0.000000 9 C 1.573274 2.169808 2.159705 0.000000 10 H 2.195146 3.064105 2.494018 1.080701 0.000000 11 H 2.140186 2.438942 2.401916 1.082901 1.752863 12 C 2.641145 2.859244 3.524188 1.530534 2.142025 13 H 3.152046 3.002812 4.031751 2.228236 3.045510 14 C 3.553465 3.922694 4.451910 2.528059 2.677381 15 H 3.719967 4.333671 4.497269 2.768661 2.511772 16 H 4.474020 4.682286 5.428630 3.502916 3.731754 11 12 13 14 15 11 H 0.000000 12 C 2.110917 0.000000 13 H 2.396613 1.073168 0.000000 14 C 3.276843 1.319387 2.059912 0.000000 15 H 3.648815 2.085660 3.023968 1.071411 0.000000 16 H 4.139528 2.084345 2.382247 1.072750 1.837502 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 -2.731284 -0.559726 0.041937 2 1 0 -3.339374 0.320843 0.120423 3 1 0 -3.219121 -1.514119 0.084116 4 6 0 -1.423135 -0.473072 -0.103183 5 1 0 -0.848124 -1.364433 -0.184584 6 6 0 -0.697090 0.867109 -0.184930 7 1 0 -0.664773 1.178636 -1.222000 8 1 0 -1.311873 1.570443 0.360039 9 6 0 0.760260 0.962992 0.399988 10 1 0 0.758858 0.708001 1.450174 11 1 0 1.050311 2.001915 0.304151 12 6 0 1.839813 0.143276 -0.310761 13 1 0 2.278056 0.582508 -1.186379 14 6 0 2.299002 -1.021213 0.106245 15 1 0 1.942045 -1.464301 1.014086 16 1 0 3.068608 -1.535689 -0.435801 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132891 1.7685480 1.5204082 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 214.3920777737 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 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=4722643. 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) = -231.685713837 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0021 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 -0.001407142 0.000042726 0.007351816 2 1 0.000991280 -0.001672380 -0.002901218 3 1 0.000187610 0.000692424 -0.002798088 4 6 -0.008801375 0.002018035 -0.001682308 5 1 0.002964045 -0.000632527 0.008883239 6 6 0.003322423 -0.003864138 0.005791351 7 1 -0.000218806 0.002291769 0.000503543 8 1 -0.004205664 0.004898395 -0.000382261 9 6 0.008105713 0.002426693 0.003417451 10 1 0.000187513 -0.002230899 -0.002466675 11 1 -0.004085817 -0.001942498 -0.001973944 12 6 0.002065954 -0.005290364 -0.007681049 13 1 0.002506103 0.003705127 -0.003714257 14 6 -0.005255408 0.004850354 -0.003613146 15 1 0.003118076 -0.002743850 0.000579975 16 1 0.000525495 -0.002548869 0.000685570 ------------------------------------------------------------------- Cartesian Forces: Max 0.008883239 RMS 0.003787995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020590602 RMS 0.005095260 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388751D-03 EMin= 2.36496700D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589735 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880257 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R2 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R3 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R4 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R5 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R6 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R7 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R8 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R9 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R10 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R11 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R12 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R13 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R14 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R15 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 A1 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A2 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A3 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A4 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A5 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A6 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A7 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A8 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A9 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A10 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A11 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A12 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A13 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A14 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A15 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A16 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A17 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A18 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A19 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A20 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A21 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A22 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A23 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A24 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 D1 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D2 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D3 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D4 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D5 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D6 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D7 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D8 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D9 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D10 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D11 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D12 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D15 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D16 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D17 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D18 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D19 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D20 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D21 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D22 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D23 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D24 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D25 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D26 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D27 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D28 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D29 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.557256 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221832 2.370002 -2.383891 2 1 0 -0.281986 2.631340 -3.296631 3 1 0 1.107021 1.769834 -2.476035 4 6 0 -0.218143 2.764313 -1.214125 5 1 0 0.306981 2.476347 -0.326026 6 6 0 -1.442455 3.637811 -1.030297 7 1 0 -1.126423 4.678966 -1.025076 8 1 0 -2.102608 3.487370 -1.879444 9 6 0 -2.272144 3.384599 0.266029 10 1 0 -2.693574 2.385486 0.234224 11 1 0 -3.089359 4.101996 0.259617 12 6 0 -1.491895 3.551332 1.553732 13 1 0 -1.468968 4.549232 1.955739 14 6 0 -0.828515 2.601436 2.166621 15 1 0 -0.805119 1.595385 1.791389 16 1 0 -0.274852 2.795109 3.065731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074814 0.000000 3 H 1.073430 1.828910 0.000000 4 C 1.310500 2.087723 2.082658 0.000000 5 H 2.062369 3.032391 2.400367 1.071167 0.000000 6 C 2.491868 2.737871 3.475532 1.515167 2.214841 7 H 2.999247 3.172665 3.944185 2.127582 2.719346 8 H 2.627927 2.460868 3.688844 2.125245 3.039965 9 C 3.777750 4.149779 4.641674 2.606632 2.797738 10 H 3.918463 4.282888 4.708402 2.892919 3.053762 11 H 4.577327 4.763514 5.525611 3.493593 3.810621 12 C 4.453906 5.082941 5.115381 3.146884 2.815145 13 H 5.142007 5.716172 5.831071 3.846887 3.557710 14 C 4.675890 5.490602 5.098246 3.439263 2.741950 15 H 4.368938 5.218699 4.679489 3.277812 2.548786 16 H 5.488696 6.364473 5.802752 4.280343 3.456032 6 7 8 9 10 6 C 0.000000 7 H 1.088075 0.000000 8 H 1.086041 1.761472 0.000000 9 C 1.559795 2.157548 2.154613 0.000000 10 H 2.175460 3.049893 2.455805 1.084824 0.000000 11 H 2.142811 2.415875 2.434548 1.087446 1.761732 12 C 2.585949 2.838200 3.487658 1.514849 2.131744 13 H 3.122147 3.003236 4.029600 2.203765 3.024082 14 C 3.416326 3.819922 4.333455 2.511904 2.694298 15 H 3.541131 4.188578 4.328752 2.771313 2.572019 16 H 4.341761 4.583535 5.317394 3.489271 3.746391 11 12 13 14 15 11 H 0.000000 12 C 2.128345 0.000000 13 H 2.387994 1.076076 0.000000 14 C 3.316588 1.310728 2.061203 0.000000 15 H 3.721179 2.086593 3.031983 1.074005 0.000000 16 H 4.183740 2.083077 2.394774 1.073523 1.828789 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 -2.598268 -0.598165 0.051830 2 1 0 -3.273499 0.229460 0.171517 3 1 0 -3.029880 -1.580679 0.076870 4 6 0 -1.311044 -0.421018 -0.118716 5 1 0 -0.668853 -1.271585 -0.226070 6 6 0 -0.655564 0.942976 -0.193512 7 1 0 -0.620661 1.252827 -1.235952 8 1 0 -1.273007 1.651320 0.351004 9 6 0 0.791729 1.036224 0.380602 10 1 0 0.769180 0.839708 1.447240 11 1 0 1.123749 2.060348 0.227397 12 6 0 1.788312 0.101419 -0.273409 13 1 0 2.282391 0.488711 -1.147383 14 6 0 2.047632 -1.123009 0.115870 15 1 0 1.563627 -1.559446 0.969538 16 1 0 2.750169 -1.741227 -0.410153 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028236 2.0011571 1.6448813 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 217.7265104943 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 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=4722987. 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) = -231.687817232 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.002350585 -0.003158388 -0.006223673 2 1 0.000705932 -0.000593000 -0.000757725 3 1 -0.000067289 0.000002070 -0.001105008 4 6 -0.006960931 0.000584860 0.007504794 5 1 0.001220947 0.001929001 0.002101741 6 6 0.001490236 0.002582141 0.002490626 7 1 -0.000838024 -0.000454479 -0.000615192 8 1 0.000561453 0.003520525 0.000337837 9 6 0.000199454 -0.004434479 0.000477569 10 1 -0.000347003 0.000571830 -0.001838254 11 1 -0.000606670 -0.003854145 0.000271046 12 6 0.000303291 0.010835304 -0.008157474 13 1 -0.000056432 0.000436048 0.000215499 14 6 0.002836353 -0.005666910 0.003724367 15 1 -0.000882643 -0.001262440 0.001502986 16 1 0.000090740 -0.001037937 0.000070860 ------------------------------------------------------------------- Cartesian Forces: Max 0.010835304 RMS 0.003175168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349700 RMS 0.002346517 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= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80932876D-03 EMin= 2.32084523D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059492 RMS(Int)= 0.01152108 Iteration 2 RMS(Cart)= 0.02190841 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R2 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R3 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R4 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R5 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R6 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R7 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R8 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R9 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R10 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R11 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R12 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R13 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R14 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R15 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 A1 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A2 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A3 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A4 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A5 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A6 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A7 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A8 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A9 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A10 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A11 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A12 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A13 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A14 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A15 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A16 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A17 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A18 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A19 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A20 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A21 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A22 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A23 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A24 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 D1 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 D2 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D3 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D4 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D5 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D6 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D7 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D8 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D9 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D10 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D11 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D12 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D15 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D16 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D17 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D18 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D19 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D20 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D21 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D22 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D23 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D24 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D25 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D26 -0.01872 -0.00090 -0.00096 -0.00384 -0.00471 -0.02343 D27 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D28 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D29 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.364644 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192764 2.360934 -2.381919 2 1 0 -0.359185 2.530011 -3.288709 3 1 0 1.093963 1.785603 -2.475029 4 6 0 -0.210313 2.834789 -1.215164 5 1 0 0.367953 2.644376 -0.328222 6 6 0 -1.442471 3.692390 -1.033826 7 1 0 -1.151855 4.737768 -0.982695 8 1 0 -2.102542 3.580437 -1.886258 9 6 0 -2.239157 3.334735 0.243348 10 1 0 -2.586603 2.310157 0.181355 11 1 0 -3.112028 3.976782 0.269265 12 6 0 -1.422272 3.545148 1.498094 13 1 0 -1.305881 4.566827 1.817634 14 6 0 -0.876056 2.571665 2.207000 15 1 0 -0.998081 1.537114 1.941170 16 1 0 -0.308443 2.771822 3.095513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074944 0.000000 3 H 1.073236 1.824242 0.000000 4 C 1.322243 2.101106 2.095039 0.000000 5 H 2.080553 3.050622 2.423502 1.075785 0.000000 6 C 2.502824 2.758466 3.485169 1.512143 2.207679 7 H 3.068415 3.289411 3.998255 2.135854 2.668416 8 H 2.645997 2.471753 3.712914 2.141703 3.067088 9 C 3.708714 4.081337 4.571551 2.548218 2.756866 10 H 3.781247 4.129295 4.569256 2.805755 3.016748 11 H 4.534467 4.725513 5.479304 3.453640 3.773932 12 C 4.366372 5.007409 5.021269 3.055360 2.711406 13 H 4.974751 5.578494 5.649904 3.660339 3.332002 14 C 4.716456 5.520119 5.140065 3.496234 2.824924 15 H 4.559155 5.361499 4.892976 3.502426 2.870927 16 H 5.515641 6.389002 5.828405 4.312253 3.492236 6 7 8 9 10 6 C 0.000000 7 H 1.086226 0.000000 8 H 1.083913 1.749185 0.000000 9 C 1.547190 2.157292 2.148082 0.000000 10 H 2.167087 3.050706 2.474459 1.083661 0.000000 11 H 2.136900 2.447198 2.412971 1.083881 1.749696 12 C 2.536278 2.765823 3.452224 1.511940 2.148179 13 H 2.985652 2.809766 3.914901 2.206225 3.067607 14 C 3.475601 3.865517 4.390518 2.509233 2.664131 15 H 3.700446 4.337836 4.477076 2.766643 2.493582 16 H 4.380057 4.605222 5.356369 3.489896 3.727662 11 12 13 14 15 11 H 0.000000 12 C 2.133449 0.000000 13 H 2.451074 1.076791 0.000000 14 C 3.275476 1.322335 2.077745 0.000000 15 H 3.635385 2.099633 3.047813 1.075106 0.000000 16 H 4.159290 2.095327 2.418657 1.073174 1.825544 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 -2.566930 -0.649845 0.091463 2 1 0 -3.252027 0.142635 0.332543 3 1 0 -2.975682 -1.642057 0.074928 4 6 0 -1.291864 -0.420359 -0.172868 5 1 0 -0.635457 -1.239235 -0.409269 6 6 0 -0.674446 0.959396 -0.213452 7 1 0 -0.605118 1.295012 -1.244201 8 1 0 -1.304657 1.664815 0.315779 9 6 0 0.736495 1.003665 0.419859 10 1 0 0.675464 0.727036 1.465839 11 1 0 1.079792 2.030581 0.370975 12 6 0 1.713754 0.111052 -0.311009 13 1 0 2.086762 0.489683 -1.247483 14 6 0 2.131263 -1.062406 0.133120 15 1 0 1.809700 -1.459693 1.078960 16 1 0 2.831587 -1.657790 -0.420745 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040265 2.0057481 1.6683088 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 218.0782653288 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011774 Ang= -1.52 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=4723030. 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) = -231.690790990 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0019 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 -0.002226980 0.001141624 0.006974468 2 1 0.000058430 0.000271867 0.000219656 3 1 -0.000098486 -0.000648061 0.000080466 4 6 0.002336353 -0.000400796 -0.009546674 5 1 -0.000811215 0.000935270 -0.001474210 6 6 0.001108573 -0.002020101 -0.000216038 7 1 0.000792574 0.000481944 0.000923647 8 1 0.001472541 0.000611244 -0.001940813 9 6 0.000447333 0.000934785 0.001956824 10 1 0.001652590 -0.000581098 0.000139475 11 1 -0.001982487 -0.000182186 0.001963337 12 6 -0.001169257 -0.006617585 0.004679149 13 1 0.001831783 -0.000043869 -0.001492851 14 6 -0.004573835 0.005498744 -0.001518431 15 1 0.000401053 0.000625990 -0.000613199 16 1 0.000761029 -0.000007773 -0.000134803 ------------------------------------------------------------------- Cartesian Forces: Max 0.009546674 RMS 0.002552564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384539 RMS 0.001791542 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079222D-03 EMin= 2.19919488D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671517 RMS(Int)= 0.00315076 Iteration 2 RMS(Cart)= 0.00497797 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R2 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R3 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R4 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R5 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R6 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R7 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R8 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R9 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R10 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R11 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R12 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R13 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R14 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R15 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 A1 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A2 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A3 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A4 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A5 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A6 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A7 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A8 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A9 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A10 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A11 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A12 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A13 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A14 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A15 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A16 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A17 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A18 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A19 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A20 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A21 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A22 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A23 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A24 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 D1 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D2 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D3 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D4 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D5 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D6 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D7 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D8 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D9 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D10 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D11 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D12 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10064 D15 1.04807 0.00008 0.01106 0.07848 0.08955 1.13763 D16 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D17 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D18 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D19 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D20 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D21 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D22 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D23 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D24 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D25 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D26 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D27 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D28 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D29 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.247261 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147731 2.344828 -2.406058 2 1 0 -0.470906 2.450820 -3.278236 3 1 0 1.037864 1.756305 -2.521533 4 6 0 -0.171320 2.898662 -1.251387 5 1 0 0.461938 2.758215 -0.394083 6 6 0 -1.406339 3.739227 -1.025392 7 1 0 -1.121549 4.779989 -0.903056 8 1 0 -2.051600 3.681123 -1.893962 9 6 0 -2.203090 3.287206 0.226111 10 1 0 -2.455758 2.238622 0.131581 11 1 0 -3.130503 3.848385 0.261446 12 6 0 -1.428747 3.531140 1.499384 13 1 0 -1.246064 4.562020 1.749306 14 6 0 -0.948093 2.574716 2.271856 15 1 0 -1.099772 1.535629 2.043714 16 1 0 -0.373999 2.793670 3.151868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 H 1.073327 1.825196 0.000000 4 C 1.319769 2.097243 2.092935 0.000000 5 H 2.077898 3.046806 2.421066 1.075040 0.000000 6 C 2.503143 2.758684 3.484903 1.510926 2.202588 7 H 3.130511 3.389667 4.052801 2.136273 2.618025 8 H 2.623926 2.434842 3.693719 2.135557 3.069083 9 C 3.652773 3.997555 4.516303 2.542058 2.786906 10 H 3.637176 3.951141 4.413280 2.750802 3.009858 11 H 4.485876 4.642844 5.431120 3.456502 3.811013 12 C 4.375511 4.991012 5.040038 3.089967 2.785196 13 H 4.911788 5.507650 5.597181 3.595274 3.281021 14 C 4.810048 5.571946 5.252657 3.622370 3.021438 15 H 4.691646 5.436562 5.045758 3.684777 3.142692 16 H 5.600375 6.439967 5.937757 4.409168 3.643325 6 7 8 9 10 6 C 0.000000 7 H 1.085936 0.000000 8 H 1.083583 1.747683 0.000000 9 C 1.550933 2.161747 2.161673 0.000000 10 H 2.166029 3.051087 2.519321 1.082730 0.000000 11 H 2.154207 2.501969 2.416153 1.084558 1.750281 12 C 2.533436 2.725016 3.453294 1.510078 2.143884 13 H 2.898555 2.664214 3.833832 2.204806 3.078729 14 C 3.526744 3.869546 4.449260 2.503545 2.639468 15 H 3.790678 4.382899 4.584149 2.754817 2.447274 16 H 4.405599 4.576757 5.390948 3.485571 3.709978 11 12 13 14 15 11 H 0.000000 12 C 2.128171 0.000000 13 H 2.504817 1.076358 0.000000 14 C 3.229071 1.320034 2.076349 0.000000 15 H 3.556570 2.094418 3.044195 1.074596 0.000000 16 H 4.131014 2.094530 2.419657 1.073287 1.826861 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 -2.569706 -0.656462 0.136040 2 1 0 -3.217240 0.127362 0.483833 3 1 0 -2.984910 -1.646102 0.120255 4 6 0 -1.327696 -0.420448 -0.242774 5 1 0 -0.701563 -1.231006 -0.569369 6 6 0 -0.686694 0.947762 -0.246658 7 1 0 -0.558732 1.287442 -1.270132 8 1 0 -1.337738 1.657467 0.249943 9 6 0 0.694489 0.950893 0.458833 10 1 0 0.583255 0.574126 1.467783 11 1 0 1.041356 1.976308 0.525705 12 6 0 1.711671 0.133401 -0.301024 13 1 0 1.989575 0.510160 -1.270235 14 6 0 2.227979 -1.001107 0.133496 15 1 0 1.961334 -1.412606 1.089700 16 1 0 2.924396 -1.567382 -0.454961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090065 1.9456095 1.6547399 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 217.7451622398 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007847 -0.000672 -0.006991 Ang= -1.21 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=4722960. 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) = -231.692274830 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 -0.001145026 0.000729656 0.004724664 2 1 0.000228674 0.000373181 -0.000225680 3 1 0.000106330 -0.000043436 -0.000195017 4 6 -0.000375870 -0.001573367 -0.004731012 5 1 0.000202358 0.000930502 -0.000508540 6 6 0.000749741 -0.001059785 -0.000440143 7 1 0.000409697 0.000829309 0.000918785 8 1 0.000145385 0.000198849 -0.000994046 9 6 -0.000022776 0.001779549 0.001436798 10 1 0.000549174 -0.000793892 0.000218182 11 1 -0.001359269 0.000501801 -0.000125732 12 6 0.002639531 -0.006023983 0.001183632 13 1 -0.000612963 0.000394118 -0.000171045 14 6 -0.000468142 0.003830042 -0.002242542 15 1 -0.000374409 0.000126305 0.000485648 16 1 -0.000672433 -0.000198850 0.000666047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023983 RMS 0.001645953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405950 RMS 0.000960523 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 Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24442556D-04 EMin= 1.99140992D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221926 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487253 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R2 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R3 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R4 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R5 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R6 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R7 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R8 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R9 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R10 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R11 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R12 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R13 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R14 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R15 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 A1 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A2 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A3 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A4 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A5 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A6 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A7 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A8 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A9 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A10 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A11 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A12 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A13 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A14 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A15 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A16 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A17 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A18 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A19 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A20 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A21 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A22 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A23 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A24 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 D1 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D2 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D3 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D4 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D5 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D6 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D7 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D8 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D9 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D10 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D11 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D12 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 -3.10064 0.00020 0.03211 0.01482 0.04691 -3.05374 D15 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D16 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D17 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D18 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D19 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D20 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D21 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D22 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D23 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D24 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D25 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D26 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D27 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D28 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D29 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.314760 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103862 2.307549 -2.394921 2 1 0 -0.575491 2.321412 -3.227533 3 1 0 1.003431 1.736225 -2.525491 4 6 0 -0.145205 2.961028 -1.283121 5 1 0 0.557276 2.924779 -0.470430 6 6 0 -1.383518 3.782250 -1.028563 7 1 0 -1.105852 4.820135 -0.857885 8 1 0 -2.023398 3.755999 -1.904299 9 6 0 -2.171358 3.269302 0.208600 10 1 0 -2.374604 2.211868 0.086077 11 1 0 -3.125110 3.789605 0.255717 12 6 0 -1.410091 3.503944 1.488991 13 1 0 -1.235558 4.537219 1.737023 14 6 0 -0.975708 2.558485 2.292119 15 1 0 -1.145861 1.518633 2.082421 16 1 0 -0.453021 2.782124 3.202853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074689 0.000000 3 H 1.073632 1.824364 0.000000 4 C 1.313456 2.091649 2.088778 0.000000 5 H 2.071285 3.041189 2.415573 1.074830 0.000000 6 C 2.500795 2.760874 3.482031 1.507522 2.193957 7 H 3.184175 3.484269 4.091514 2.135403 2.551174 8 H 2.619914 2.430108 3.691485 2.132005 3.067047 9 C 3.588860 3.905419 4.461487 2.534868 2.832882 10 H 3.508176 3.772111 4.296237 2.721427 3.068202 11 H 4.432677 4.559516 5.384825 3.454619 3.851646 12 C 4.336841 4.933614 5.006595 3.095045 2.836424 13 H 4.882461 5.476523 5.570248 3.576942 3.269108 14 C 4.816304 5.539219 5.272805 3.692441 3.180549 15 H 4.714953 5.400499 5.089170 3.795878 3.375644 16 H 5.645388 6.448033 6.002424 4.500080 3.812357 6 7 8 9 10 6 C 0.000000 7 H 1.087858 0.000000 8 H 1.084919 1.751929 0.000000 9 C 1.553828 2.162817 2.173272 0.000000 10 H 2.165820 3.050222 2.543479 1.083739 0.000000 11 H 2.163925 2.525768 2.424988 1.087464 1.755361 12 C 2.533030 2.707905 3.457469 1.507973 2.137268 13 H 2.870598 2.613506 3.806602 2.195315 3.070881 14 C 3.562421 3.880016 4.487941 2.505173 2.635086 15 H 3.854693 4.421189 4.655084 2.761827 2.444539 16 H 4.446454 4.590127 5.431161 3.486484 3.705667 11 12 13 14 15 11 H 0.000000 12 C 2.131632 0.000000 13 H 2.514677 1.076866 0.000000 14 C 3.206637 1.314380 2.071484 0.000000 15 H 3.523008 2.088883 3.039607 1.074345 0.000000 16 H 4.103740 2.091489 2.416895 1.073616 1.825324 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 -2.537913 -0.680114 0.179670 2 1 0 -3.146061 0.066844 0.656292 3 1 0 -2.957653 -1.666441 0.119140 4 6 0 -1.352046 -0.401753 -0.311656 5 1 0 -0.771169 -1.174192 -0.781954 6 6 0 -0.699822 0.956535 -0.263920 7 1 0 -0.530214 1.317022 -1.276203 8 1 0 -1.363398 1.661322 0.225969 9 6 0 0.661918 0.916371 0.483364 10 1 0 0.516260 0.474914 1.462337 11 1 0 1.012659 1.935874 0.625393 12 6 0 1.696059 0.134670 -0.287011 13 1 0 1.967918 0.549802 -1.242730 14 6 0 2.269257 -0.972336 0.129616 15 1 0 2.032367 -1.404999 1.084029 16 1 0 3.014577 -1.480385 -0.452652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241866 1.9333991 1.6618955 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 217.8193588293 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 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=4722969. 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000892885 -0.001355595 -0.003339845 2 1 -0.000132277 -0.000199194 -0.000087887 3 1 -0.000266884 -0.000259971 0.000086685 4 6 0.000126830 0.002172401 0.003670762 5 1 0.000282632 -0.000346958 0.000143121 6 6 -0.000977794 0.000622246 -0.000937509 7 1 -0.000123640 -0.000434156 -0.000065457 8 1 -0.000325537 0.000005727 0.000616884 9 6 0.000739333 -0.000913892 -0.001339119 10 1 -0.000394516 0.000081757 -0.000324725 11 1 0.000886225 0.000028605 0.000132908 12 6 -0.002204494 0.002575596 -0.000111932 13 1 0.000630032 0.000272720 -0.000125450 14 6 -0.000447595 -0.002006689 0.002380180 15 1 0.000579923 -0.000260668 -0.000091930 16 1 0.000734877 0.000018072 -0.000606684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670762 RMS 0.001143837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824607 RMS 0.000693580 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= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76909228D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928839 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R2 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R3 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R4 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R5 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R6 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R7 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R8 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R9 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R10 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R11 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R12 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R13 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R14 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R15 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 A1 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A2 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A3 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A4 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A5 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A6 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A7 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A8 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A9 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A10 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A11 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A12 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A13 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A14 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A15 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A16 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A17 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A18 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A19 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A20 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A21 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A22 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A23 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A24 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 D1 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D2 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D3 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D4 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D5 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D6 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D7 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D8 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D9 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D10 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D11 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D12 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D15 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D16 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D17 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D18 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D19 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D20 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D21 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D22 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D23 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D24 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D25 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D26 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D27 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D28 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D29 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.029795 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107141 2.309028 -2.392707 2 1 0 -0.576201 2.312619 -3.222359 3 1 0 1.005352 1.735057 -2.519930 4 6 0 -0.141429 2.970269 -1.282030 5 1 0 0.562972 2.939285 -0.470376 6 6 0 -1.386402 3.784375 -1.030673 7 1 0 -1.115933 4.823870 -0.861183 8 1 0 -2.028608 3.752149 -1.904107 9 6 0 -2.171640 3.268519 0.206234 10 1 0 -2.382513 2.212924 0.080160 11 1 0 -3.121044 3.795143 0.254048 12 6 0 -1.412902 3.500814 1.490573 13 1 0 -1.219791 4.533230 1.729894 14 6 0 -0.983122 2.553265 2.297339 15 1 0 -1.154628 1.513009 2.090008 16 1 0 -0.441459 2.777003 3.196668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073504 1.824362 0.000000 4 C 1.316294 2.094375 2.091232 0.000000 5 H 2.073732 3.043655 2.417961 1.075138 0.000000 6 C 2.502491 2.761518 3.483975 1.508612 2.197310 7 H 3.188402 3.488960 4.097811 2.136026 2.554038 8 H 2.623500 2.433007 3.694972 2.135360 3.071257 9 C 3.587194 3.900567 4.458335 2.534885 2.836247 10 H 3.510368 3.765546 4.297261 2.729760 3.083272 11 H 4.431144 4.556261 5.382013 3.452255 3.850878 12 C 4.337136 4.931896 5.004996 3.096038 2.839844 13 H 4.868641 5.465357 5.553561 3.560533 3.249629 14 C 4.821292 5.539906 5.275374 3.700571 3.193691 15 H 4.724452 5.403258 5.095719 3.810620 3.397054 16 H 5.635697 6.437214 5.988189 4.492896 3.805579 6 7 8 9 10 6 C 0.000000 7 H 1.087396 0.000000 8 H 1.084599 1.751928 0.000000 9 C 1.553269 2.161715 2.169768 0.000000 10 H 2.166943 3.050801 2.536094 1.083809 0.000000 11 H 2.158613 2.514457 2.419276 1.086733 1.754731 12 C 2.537280 2.714668 3.459207 1.509692 2.141977 13 H 2.865182 2.609394 3.803976 2.197055 3.075282 14 C 3.571265 3.892242 4.492495 2.509359 2.643863 15 H 3.866714 4.435406 4.661603 2.768526 2.457045 16 H 4.447261 4.594642 5.430273 3.489672 3.714633 11 12 13 14 15 11 H 0.000000 12 C 2.129172 0.000000 13 H 2.517470 1.077242 0.000000 14 C 3.207493 1.316598 2.073226 0.000000 15 H 3.527843 2.092223 3.042312 1.074492 0.000000 16 H 4.108016 2.092455 2.416932 1.073429 1.825100 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 -2.536392 -0.685087 0.182158 2 1 0 -3.141029 0.057708 0.669971 3 1 0 -2.952003 -1.673258 0.125618 4 6 0 -1.352452 -0.401390 -0.318274 5 1 0 -0.773020 -1.171607 -0.794664 6 6 0 -0.703111 0.959189 -0.262696 7 1 0 -0.535037 1.326031 -1.272453 8 1 0 -1.363869 1.661237 0.234175 9 6 0 0.659087 0.917000 0.482476 10 1 0 0.514805 0.483755 1.465391 11 1 0 1.009177 1.937160 0.615513 12 6 0 1.696554 0.135286 -0.286781 13 1 0 1.952407 0.537892 -1.252647 14 6 0 2.276242 -0.969714 0.133182 15 1 0 2.044420 -1.401937 1.089203 16 1 0 3.004575 -1.488682 -0.460496 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973979 1.9310184 1.6600094 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 217.6503323787 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000313 -0.000622 Ang= 0.08 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=4722955. 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) = -231.692658896 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098049 -0.000126162 0.000015187 2 1 0.000014852 0.000057924 0.000022399 3 1 0.000020067 0.000057999 -0.000006015 4 6 -0.000005149 0.000115370 0.000037379 5 1 -0.000010510 -0.000075132 -0.000050188 6 6 0.000281927 0.000106355 -0.000046319 7 1 -0.000097392 -0.000108300 -0.000069355 8 1 0.000051643 -0.000085423 0.000209403 9 6 -0.000127438 -0.000121444 0.000129566 10 1 0.000028319 0.000135514 -0.000015852 11 1 -0.000007574 -0.000051158 0.000106518 12 6 0.000097555 0.000011869 -0.000156857 13 1 -0.000040650 0.000016285 0.000087942 14 6 0.000160918 -0.000024639 -0.000410743 15 1 -0.000089635 0.000009654 0.000057274 16 1 -0.000178884 0.000081287 0.000089662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410743 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294001 RMS 0.000089678 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= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46282305D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346739 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R2 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R3 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R4 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R5 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R6 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R7 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R8 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R9 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R10 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R11 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R12 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R13 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R14 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R15 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 A1 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A2 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A3 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A4 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A5 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A6 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A7 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A8 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A9 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A10 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A11 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A12 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A13 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A14 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A15 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A16 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A17 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A18 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A19 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A20 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A21 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A22 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A23 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A24 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 D1 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D2 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D3 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D4 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D5 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D6 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D7 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D8 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D9 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D10 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D11 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D12 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D15 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D16 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D17 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D18 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D19 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D20 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D21 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D22 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D23 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D24 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D25 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D26 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D27 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D28 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D29 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014489 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-2.656375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107110 2.310210 -2.395357 2 1 0 -0.575186 2.319177 -3.225787 3 1 0 1.004601 1.735507 -2.524124 4 6 0 -0.141034 2.968052 -1.282470 5 1 0 0.562060 2.931618 -0.469974 6 6 0 -1.385233 3.783000 -1.030152 7 1 0 -1.115062 4.822618 -0.862305 8 1 0 -2.028470 3.749346 -1.902452 9 6 0 -2.170659 3.268207 0.206972 10 1 0 -2.380830 2.212562 0.081707 11 1 0 -3.120388 3.794125 0.254757 12 6 0 -1.412684 3.502151 1.490991 13 1 0 -1.222274 4.534817 1.731533 14 6 0 -0.982713 2.554892 2.297790 15 1 0 -1.153741 1.514491 2.090819 16 1 0 -0.445703 2.779783 3.199609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073478 1.824480 0.000000 4 C 1.316377 2.094279 2.091256 0.000000 5 H 2.073699 3.043504 2.417862 1.075090 0.000000 6 C 2.501995 2.760392 3.483602 1.508587 2.197863 7 H 3.186871 3.484929 4.096934 2.136512 2.557839 8 H 2.621978 2.430768 3.693446 2.134763 3.071078 9 C 3.588608 3.902566 4.459858 2.535332 2.835366 10 H 3.512155 3.769779 4.298731 2.729182 3.079285 11 H 4.431913 4.557161 5.382901 3.452827 3.850919 12 C 4.339839 4.934453 5.008538 3.097490 2.840864 13 H 4.873126 5.468345 5.559292 3.564834 3.255876 14 C 4.824232 5.543603 5.279362 3.700998 3.191984 15 H 4.727441 5.408192 5.099509 3.810183 3.392622 16 H 5.641786 6.443185 5.996251 4.496366 3.808475 6 7 8 9 10 6 C 0.000000 7 H 1.087185 0.000000 8 H 1.084340 1.751609 0.000000 9 C 1.553185 2.161904 2.168267 0.000000 10 H 2.166500 3.050528 2.534315 1.083628 0.000000 11 H 2.159139 2.515345 2.418231 1.086673 1.754489 12 C 2.536887 2.714814 3.457710 1.509292 2.141595 13 H 2.866825 2.611956 3.804309 2.197276 3.075231 14 C 3.570080 3.891824 4.490252 2.508297 2.642526 15 H 3.865254 4.434652 4.658964 2.767404 2.455521 16 H 4.447476 4.595689 5.429202 3.488540 3.713188 11 12 13 14 15 11 H 0.000000 12 C 2.128327 0.000000 13 H 2.516412 1.077272 0.000000 14 C 3.206140 1.316472 2.073195 0.000000 15 H 3.526409 2.092280 3.042393 1.074487 0.000000 16 H 4.105482 2.091947 2.416290 1.073421 1.825293 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 -2.538840 -0.682838 0.181127 2 1 0 -3.144080 0.062825 0.663714 3 1 0 -2.955982 -1.670409 0.125900 4 6 0 -1.352952 -0.402466 -0.316780 5 1 0 -0.772798 -1.175408 -0.787738 6 6 0 -0.702563 0.957642 -0.262602 7 1 0 -0.535581 1.324914 -1.272156 8 1 0 -1.362062 1.659598 0.235508 9 6 0 0.659740 0.916076 0.482235 10 1 0 0.515640 0.482348 1.464765 11 1 0 1.010017 1.936031 0.615864 12 6 0 1.697309 0.135573 -0.287329 13 1 0 1.955482 0.539734 -1.251962 14 6 0 2.276630 -0.969419 0.132762 15 1 0 2.044622 -1.401880 1.088624 16 1 0 3.008798 -1.485158 -0.458995 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291349 1.6589943 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 217.6529841424 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661028 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000004397 0.000086344 0.000065817 2 1 0.000002628 -0.000003954 0.000008233 3 1 0.000001492 -0.000003556 -0.000005220 4 6 -0.000131925 -0.000130982 0.000000817 5 1 0.000015253 0.000045953 -0.000021396 6 6 0.000041594 0.000014785 -0.000060728 7 1 -0.000016215 -0.000006017 -0.000002110 8 1 0.000035464 0.000010218 -0.000048410 9 6 0.000081029 0.000033786 0.000069455 10 1 0.000003111 0.000005327 -0.000003453 11 1 -0.000027119 0.000000806 -0.000014086 12 6 -0.000002989 -0.000055391 -0.000038707 13 1 -0.000010124 -0.000018461 0.000009373 14 6 -0.000057657 0.000016551 0.000037385 15 1 0.000015098 0.000016754 -0.000001467 16 1 0.000045962 -0.000012163 0.000004498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131925 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095981 RMS 0.000027947 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= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28560787D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103499 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R2 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R3 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R4 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R5 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R6 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R7 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R8 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R9 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R10 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R11 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R12 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R13 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R14 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R15 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 A1 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A2 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A3 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A4 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A5 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A6 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A7 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A8 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A9 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A10 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A11 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A12 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A13 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A14 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A15 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A16 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A17 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A18 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A19 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A20 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A21 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A22 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A23 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A24 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 D1 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D2 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D3 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D4 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D5 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D6 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D7 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D8 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D9 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D10 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D11 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D12 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D15 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D16 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D17 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D18 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D19 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D20 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D21 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D22 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D23 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D24 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D25 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D26 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D27 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D28 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D29 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004162 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107114 2.309850 -2.394443 2 1 0 -0.575442 2.317528 -3.224659 3 1 0 1.005092 1.735867 -2.523066 4 6 0 -0.141332 2.968256 -1.282051 5 1 0 0.562415 2.933820 -0.470055 6 6 0 -1.385512 3.783169 -1.030435 7 1 0 -1.115578 4.822911 -0.863094 8 1 0 -2.028385 3.748971 -1.902991 9 6 0 -2.170871 3.268734 0.206971 10 1 0 -2.381544 2.213221 0.081551 11 1 0 -3.120428 3.794986 0.255050 12 6 0 -1.412542 3.501894 1.490880 13 1 0 -1.221771 4.534387 1.731812 14 6 0 -0.982687 2.554289 2.297316 15 1 0 -1.153917 1.514013 2.089986 16 1 0 -0.444821 2.778661 3.198787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073483 1.824459 0.000000 4 C 1.316298 2.094188 2.091217 0.000000 5 H 2.073622 3.043415 2.417832 1.075073 0.000000 6 C 2.501823 2.760242 3.483444 1.508436 2.197689 7 H 3.186767 3.485065 4.096656 2.136452 2.557109 8 H 2.621631 2.430407 3.693110 2.134491 3.070833 9 C 3.588318 3.902085 4.459767 2.535054 2.835733 10 H 3.511881 3.768808 4.298977 2.729110 3.080654 11 H 4.431982 4.557215 5.383105 3.452705 3.851066 12 C 4.338901 4.933535 5.007552 3.096755 2.840498 13 H 4.872420 5.467980 5.558293 3.564194 3.254743 14 C 4.822864 5.542031 5.277989 3.700150 3.192135 15 H 4.725851 5.406082 5.098117 3.809303 3.393444 16 H 5.639915 6.441301 5.994103 4.495104 3.807755 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084347 1.751556 0.000000 9 C 1.553256 2.161979 2.168610 0.000000 10 H 2.166410 3.050494 2.534099 1.083614 0.000000 11 H 2.159292 2.515214 2.419053 1.086698 1.754432 12 C 2.537100 2.715598 3.458131 1.509255 2.141461 13 H 2.867254 2.613056 3.805166 2.197227 3.075101 14 C 3.570202 3.892621 4.490359 2.508337 2.642488 15 H 3.865196 4.435196 4.658712 2.767487 2.455560 16 H 4.447500 4.596493 5.429301 3.488607 3.713190 11 12 13 14 15 11 H 0.000000 12 C 2.128392 0.000000 13 H 2.516433 1.077257 0.000000 14 C 3.206261 1.316461 2.073100 0.000000 15 H 3.526612 2.092245 3.042294 1.074467 0.000000 16 H 4.105773 2.092007 2.416245 1.073449 1.825265 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 -2.538034 -0.683393 0.181306 2 1 0 -3.143090 0.061577 0.665173 3 1 0 -2.955099 -1.670947 0.125109 4 6 0 -1.352524 -0.402242 -0.316850 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 1 0 -0.536330 1.325810 -1.271886 8 1 0 -1.362718 1.659381 0.236014 9 6 0 0.659780 0.916492 0.481948 10 1 0 0.515741 0.483149 1.464641 11 1 0 1.010301 1.936428 0.615276 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 2.043858 -1.401904 1.088871 16 1 0 3.007622 -1.486172 -0.458918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622610700 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000009565 -0.000004602 -0.000004885 2 1 -0.000003248 -0.000006675 -0.000000600 3 1 -0.000005607 -0.000008838 0.000000852 4 6 0.000024089 0.000053358 -0.000001633 5 1 -0.000004528 -0.000019825 0.000007698 6 6 -0.000018117 -0.000017337 0.000005264 7 1 0.000006412 -0.000001549 0.000004494 8 1 -0.000014411 0.000004888 -0.000004915 9 6 0.000002637 0.000007946 0.000014494 10 1 -0.000001243 -0.000009916 -0.000005405 11 1 -0.000007029 0.000004083 -0.000011733 12 6 -0.000000800 0.000007431 -0.000021418 13 1 0.000001940 -0.000001152 0.000002539 14 6 0.000012887 -0.000005161 0.000009172 15 1 0.000000484 0.000000762 0.000001552 16 1 -0.000003030 -0.000003413 0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053358 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018340 RMS 0.000006658 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= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01410602D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032593 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R4 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R5 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R6 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R7 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R8 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R9 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R10 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R11 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R14 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R15 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 A1 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A2 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A3 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A4 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A5 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A6 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A7 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A8 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A9 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A10 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A11 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A12 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A13 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A14 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A15 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A16 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A17 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A18 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A19 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A20 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A21 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A22 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A23 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A24 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 D1 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D2 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D3 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D4 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D5 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D6 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D7 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D8 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D9 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D10 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D11 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D12 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D15 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D16 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D17 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D18 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D19 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D20 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D21 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D22 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D23 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D24 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D25 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D26 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D27 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D28 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D29 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.961 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7757 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9151 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5323 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5465 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7278 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7393 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7776 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5313 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6429 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3199 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1902 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4616 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8692 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2812 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0621 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7806 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8428 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3763 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6968 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6333 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4649 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5191 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.5717 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8859 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3806 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.672 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2145 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6738 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -171.9858 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -175.8993 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.7887 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5434 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.0258 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -50.2862 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6183 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4583 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2126 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.8111 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 4.518 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.5227 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8064 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3356 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8457 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9931 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107114 2.309850 -2.394443 2 1 0 -0.575442 2.317528 -3.224659 3 1 0 1.005092 1.735867 -2.523066 4 6 0 -0.141332 2.968256 -1.282051 5 1 0 0.562415 2.933820 -0.470055 6 6 0 -1.385512 3.783169 -1.030435 7 1 0 -1.115578 4.822911 -0.863094 8 1 0 -2.028385 3.748971 -1.902991 9 6 0 -2.170871 3.268734 0.206971 10 1 0 -2.381544 2.213221 0.081551 11 1 0 -3.120428 3.794986 0.255050 12 6 0 -1.412542 3.501894 1.490880 13 1 0 -1.221771 4.534387 1.731812 14 6 0 -0.982687 2.554289 2.297316 15 1 0 -1.153917 1.514013 2.089986 16 1 0 -0.444821 2.778661 3.198787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073483 1.824459 0.000000 4 C 1.316298 2.094188 2.091217 0.000000 5 H 2.073622 3.043415 2.417832 1.075073 0.000000 6 C 2.501823 2.760242 3.483444 1.508436 2.197689 7 H 3.186767 3.485065 4.096656 2.136452 2.557109 8 H 2.621631 2.430407 3.693110 2.134491 3.070833 9 C 3.588318 3.902085 4.459767 2.535054 2.835733 10 H 3.511881 3.768808 4.298977 2.729110 3.080654 11 H 4.431982 4.557215 5.383105 3.452705 3.851066 12 C 4.338901 4.933535 5.007552 3.096755 2.840498 13 H 4.872420 5.467980 5.558293 3.564194 3.254743 14 C 4.822864 5.542031 5.277989 3.700150 3.192135 15 H 4.725851 5.406082 5.098117 3.809303 3.393444 16 H 5.639915 6.441301 5.994103 4.495104 3.807755 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084347 1.751556 0.000000 9 C 1.553256 2.161979 2.168610 0.000000 10 H 2.166410 3.050494 2.534099 1.083614 0.000000 11 H 2.159292 2.515214 2.419053 1.086698 1.754432 12 C 2.537100 2.715598 3.458131 1.509255 2.141461 13 H 2.867254 2.613056 3.805166 2.197227 3.075101 14 C 3.570202 3.892621 4.490359 2.508337 2.642488 15 H 3.865196 4.435196 4.658712 2.767487 2.455560 16 H 4.447500 4.596493 5.429301 3.488607 3.713190 11 12 13 14 15 11 H 0.000000 12 C 2.128392 0.000000 13 H 2.516433 1.077257 0.000000 14 C 3.206261 1.316461 2.073100 0.000000 15 H 3.526612 2.092245 3.042294 1.074467 0.000000 16 H 4.105773 2.092007 2.416245 1.073449 1.825265 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 -2.538034 -0.683393 0.181306 2 1 0 -3.143090 0.061577 0.665173 3 1 0 -2.955099 -1.670947 0.125109 4 6 0 -1.352524 -0.402242 -0.316850 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 1 0 -0.536330 1.325810 -1.271886 8 1 0 -1.362718 1.659381 0.236014 9 6 0 0.659780 0.916492 0.481948 10 1 0 0.515741 0.483149 1.464641 11 1 0 1.010301 1.936428 0.615276 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 2.043858 -1.401904 1.088871 16 1 0 3.007622 -1.486172 -0.458918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.399800 0.396779 0.544575 -0.038965 -0.080362 2 H 0.399800 0.472540 -0.021970 -0.054821 0.002189 -0.001840 3 H 0.396779 -0.021970 0.467841 -0.051776 -0.001941 0.002671 4 C 0.544575 -0.054821 -0.051776 5.290708 0.394986 0.265647 5 H -0.038965 0.002189 -0.001941 0.394986 0.441876 -0.039532 6 C -0.080362 -0.001840 0.002671 0.265647 -0.039532 5.462602 7 H 0.000660 0.000083 -0.000066 -0.048369 -0.000046 0.383749 8 H 0.001974 0.002397 0.000058 -0.050626 0.002173 0.393966 9 C 0.000544 0.000012 -0.000070 -0.090448 -0.001728 0.248865 10 H 0.000861 0.000046 -0.000011 -0.000313 0.000339 -0.041339 11 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044831 12 C 0.000198 -0.000001 0.000001 -0.000168 0.004259 -0.091464 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000110 0.001673 0.000615 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000660 0.001974 0.000544 0.000861 -0.000026 0.000198 2 H 0.000083 0.002397 0.000012 0.000046 -0.000001 -0.000001 3 H -0.000066 0.000058 -0.000070 -0.000011 0.000001 0.000001 4 C -0.048369 -0.050626 -0.090448 -0.000313 0.004085 -0.000168 5 H -0.000046 0.002173 -0.001728 0.000339 0.000020 0.004259 6 C 0.383749 0.393966 0.248865 -0.041339 -0.044831 -0.091464 7 H 0.514247 -0.023284 -0.048713 0.003157 -0.000458 -0.001453 8 H -0.023284 0.491681 -0.037509 -0.000745 -0.002192 0.003525 9 C -0.048713 -0.037509 5.455926 0.388733 0.386852 0.270163 10 H 0.003157 -0.000745 0.388733 0.489418 -0.021922 -0.048858 11 H -0.000458 -0.002192 0.386852 -0.021922 0.503833 -0.048704 12 C -0.001453 0.003525 0.270163 -0.048858 -0.048704 5.288898 13 H 0.001978 -0.000037 -0.040631 0.002209 -0.000654 0.397757 14 C 0.000180 -0.000048 -0.078907 0.001850 0.001060 0.541977 15 H 0.000006 0.000000 -0.001787 0.002248 0.000055 -0.054379 16 H 0.000000 0.000001 0.002579 0.000054 -0.000063 -0.051582 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000066 0.000002 5 H 0.000078 0.001673 0.000050 0.000035 6 C 0.000038 0.000615 0.000001 -0.000071 7 H 0.001978 0.000180 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040631 -0.078907 -0.001787 0.002579 10 H 0.002209 0.001850 0.002248 0.000054 11 H -0.000654 0.001060 0.000055 -0.000063 12 C 0.397757 0.541977 -0.054379 -0.051582 13 H 0.460404 -0.041055 0.002299 -0.002096 14 C -0.041055 5.195652 0.399411 0.395995 15 H 0.002299 0.399411 0.464950 -0.021368 16 H -0.002096 0.395995 -0.021368 0.466347 Mulliken charges: 1 1 C -0.421825 2 H 0.201568 3 H 0.208482 4 C -0.203812 5 H 0.234535 6 C -0.458715 7 H 0.218329 8 H 0.218668 9 C -0.453880 10 H 0.224273 11 H 0.222945 12 C -0.210168 13 H 0.219557 14 C -0.418567 15 H 0.208445 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 4 C 0.030723 6 C -0.021718 9 C -0.006662 12 C 0.009388 14 C 0.000044 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622610700D+02 E-N=-9.735414222779D+02 KE= 2.312811750574D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|JAS213|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||REACT_GA UCHE_3||0,1|C,0.1071142056,2.3098502667,-2.3944432289|H,-0.5754420225, 2.3175280266,-3.2246588764|H,1.0050920904,1.7358666517,-2.5230662412|C ,-0.1413317621,2.9682557204,-1.2820507975|H,0.5624148929,2.9338202282, -0.4700550844|C,-1.3855118972,3.7831692976,-1.0304350286|H,-1.11557756 92,4.8229114565,-0.8630943565|H,-2.0283845015,3.7489708955,-1.90299079 68|C,-2.1708706086,3.2687335577,0.206970801|H,-2.3815444753,2.21322112 71,0.08155108|H,-3.120427606,3.7949859649,0.2550499026|C,-1.4125415637 ,3.5018943307,1.4908802574|H,-1.2217710722,4.5343867755,1.7318115636|C ,-0.9826871886,2.5542892158,2.2973158255|H,-1.1539172071,1.5140129246, 2.0899864793|H,-0.444820825,2.7786612604,3.1987867409||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1.176e-005|Di pole=-0.0938046,0.0906827,0.0305159|Quadrupole=-0.418827,0.4762099,-0. 057383,-0.7403299,1.6712388,0.571582|PG=C01 [X(C6H10)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 15:28:19 2016.