Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=D:\Transition states\Gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.51452 2.01691 -0.21463 H -3.58269 2.42828 -0.54229 H -4.35515 1.02812 0.16194 C -5.49673 1.96284 -1.39951 H -5.08797 1.34786 -2.17386 H -6.42857 1.55147 -1.07186 C -5.10284 2.90202 0.89985 H -5.75366 3.71397 0.65072 C -4.79626 2.65254 2.19613 H -4.14544 1.84059 2.44526 H -5.20502 3.26752 2.97048 C -5.72611 3.38595 -1.94149 H -5.09484 3.77236 -2.7142 C -6.7275 4.14888 -1.43976 H -7.35877 3.76246 -0.66705 H -6.88687 5.13766 -1.81633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -0.0001 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -0.0001 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 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 -4.514523 2.016906 -0.214631 2 1 0 -3.582689 2.428279 -0.542285 3 1 0 -4.355149 1.028121 0.161938 4 6 0 -5.496732 1.962839 -1.399512 5 1 0 -5.087968 1.347860 -2.173859 6 1 0 -6.428567 1.551467 -1.071858 7 6 0 -5.102839 2.902016 0.899849 8 1 0 -5.753662 3.713965 0.650716 9 6 0 -4.796261 2.652544 2.196129 10 1 0 -4.145439 1.840594 2.445262 11 1 0 -5.205024 3.267524 2.970475 12 6 0 -5.726111 3.385950 -1.941490 13 1 0 -5.094838 3.772364 -2.714198 14 6 0 -6.727499 4.148879 -1.439762 15 1 0 -7.358773 3.762464 -0.667055 16 1 0 -6.886872 5.137664 -1.816329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.509019 3.003658 2.640315 3.727598 4.569911 10 H 2.691159 3.096368 2.432624 4.077159 4.739981 11 H 3.490808 3.959267 3.691219 4.569911 5.492084 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 2.483995 14 C 3.308098 3.695370 4.234691 2.509019 3.327561 15 H 3.367702 4.006798 4.145553 2.691159 3.641061 16 H 4.234690 4.458877 5.216464 3.490808 4.210285 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 3.815302 1.355200 2.105120 0.000000 10 H 4.203141 2.105120 3.052261 1.070000 0.000000 11 H 4.558768 2.105120 2.425200 1.070000 1.853294 12 C 2.148263 2.948875 2.613022 4.303765 4.912254 13 H 3.067328 3.717379 3.429302 5.045241 5.590449 14 C 2.640315 3.109335 2.346829 4.380456 5.204673 15 H 2.432624 2.878332 2.077319 3.999526 4.868841 16 H 3.691219 3.944429 3.065518 5.162005 6.045435 11 12 13 14 15 11 H 0.000000 12 C 4.940947 0.000000 13 H 5.708110 1.070000 0.000000 14 C 4.748148 1.355200 2.105120 0.000000 15 H 4.256198 2.105120 3.052261 1.070000 0.000000 16 H 5.407359 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 -0.604119 1.017752 -0.209565 2 1 0 -0.543037 1.286156 -1.243552 3 1 0 -1.247009 1.704808 0.299893 4 6 0 0.801395 1.068275 0.417792 5 1 0 1.196146 2.058838 0.329154 6 1 0 0.740313 0.799872 1.451779 7 6 0 -1.172265 -0.407918 -0.081993 8 1 0 -0.510798 -1.248949 -0.076688 9 6 0 -2.510009 -0.597307 0.023553 10 1 0 -3.171476 0.243725 0.018251 11 1 0 -2.904760 -1.587870 0.112190 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 -1.525432 0.966071 16 1 0 2.470512 -1.888349 -0.393480 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169756 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 219.9050715106 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) = -231.676752131 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 5.454203 0.383575 0.391913 0.238590 -0.042348 -0.044586 2 H 0.383575 0.498790 -0.021920 -0.045897 -0.001221 0.003191 3 H 0.391913 -0.021920 0.484523 -0.039045 -0.001685 -0.001289 4 C 0.238590 -0.045897 -0.039045 5.452833 0.389766 0.392583 5 H -0.042348 -0.001221 -0.001685 0.389766 0.491407 -0.021227 6 H -0.044586 0.003191 -0.001289 0.392583 -0.021227 0.481330 7 C 0.278474 -0.047190 -0.045841 -0.086644 0.003946 -0.000737 8 H -0.031979 0.001069 0.001719 -0.002845 0.000022 0.000623 9 C -0.084854 -0.001183 0.000227 0.002572 -0.000046 0.000224 10 H -0.001427 0.000259 0.001543 0.000010 -0.000001 0.000006 11 H 0.002626 -0.000061 0.000056 -0.000077 0.000001 -0.000003 12 C -0.098249 -0.001067 0.004044 0.282186 -0.041960 -0.045882 13 H 0.001051 0.000496 -0.000031 -0.029946 -0.001477 0.001593 14 C 0.001246 0.000365 -0.000082 -0.090268 0.002704 -0.000395 15 H 0.000337 0.000022 -0.000012 -0.001637 0.000026 0.001537 16 H -0.000066 0.000001 0.000001 0.002470 -0.000055 0.000054 7 8 9 10 11 12 1 C 0.278474 -0.031979 -0.084854 -0.001427 0.002626 -0.098249 2 H -0.047190 0.001069 -0.001183 0.000259 -0.000061 -0.001067 3 H -0.045841 0.001719 0.000227 0.001543 0.000056 0.004044 4 C -0.086644 -0.002845 0.002572 0.000010 -0.000077 0.282186 5 H 0.003946 0.000022 -0.000046 -0.000001 0.000001 -0.041960 6 H -0.000737 0.000623 0.000224 0.000006 -0.000003 -0.045882 7 C 5.327861 0.391795 0.533945 -0.054636 -0.051971 -0.010218 8 H 0.391795 0.421471 -0.037175 0.001835 -0.000871 0.001800 9 C 0.533945 -0.037175 5.218814 0.400058 0.395432 0.000353 10 H -0.054636 0.001835 0.400058 0.469008 -0.019343 -0.000008 11 H -0.051971 -0.000871 0.395432 -0.019343 0.467298 0.000003 12 C -0.010218 0.001800 0.000353 -0.000008 0.000003 5.314398 13 H 0.000035 0.000092 -0.000001 0.000000 0.000000 0.400334 14 C -0.008251 -0.000667 0.000239 -0.000004 0.000009 0.520198 15 H -0.000752 -0.001373 0.000071 -0.000001 0.000000 -0.054743 16 H 0.000148 0.000296 -0.000001 0.000000 0.000000 -0.049547 13 14 15 16 1 C 0.001051 0.001246 0.000337 -0.000066 2 H 0.000496 0.000365 0.000022 0.000001 3 H -0.000031 -0.000082 -0.000012 0.000001 4 C -0.029946 -0.090268 -0.001637 0.002470 5 H -0.001477 0.002704 0.000026 -0.000055 6 H 0.001593 -0.000395 0.001537 0.000054 7 C 0.000035 -0.008251 -0.000752 0.000148 8 H 0.000092 -0.000667 -0.001373 0.000296 9 C -0.000001 0.000239 0.000071 -0.000001 10 H 0.000000 -0.000004 -0.000001 0.000000 11 H 0.000000 0.000009 0.000000 0.000000 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 -0.448507 2 H 0.230769 3 H 0.225879 4 C -0.464651 5 H 0.222150 6 H 0.232980 7 C -0.229963 8 H 0.254186 9 C -0.428676 10 H 0.202700 11 H 0.206900 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 0.008142 4 C -0.009521 7 C 0.024224 9 C -0.019075 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= -1.4172 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= -671.6556 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3991 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050715106D+02 E-N=-9.779556024152D+02 KE= 2.311595870266D+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 -0.022486173 0.019796815 0.007320123 2 1 0.009838577 0.003238105 -0.003630107 3 1 0.003934886 -0.007836862 0.004517268 4 6 0.008808126 0.024475637 -0.009490799 5 1 0.001719052 -0.007827395 -0.007484678 6 1 -0.007672029 -0.004147306 0.001609610 7 6 0.025933164 -0.026893740 0.050606417 8 1 0.005990072 -0.002071784 -0.000775634 9 6 -0.016014645 0.013763934 -0.049399909 10 1 0.000823159 -0.000760639 0.005940570 11 1 0.001919632 -0.001406736 0.005158685 12 6 -0.045640182 0.008471652 0.024633911 13 1 0.004088882 -0.001506594 -0.001007730 14 6 0.038627109 -0.023338028 -0.029295333 15 1 -0.006036952 0.003037910 -0.001811830 16 1 -0.003832678 0.003005030 0.003109436 ------------------------------------------------------------------- Cartesian Forces: Max 0.050606417 RMS 0.017586740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041772600 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=-3.59500117D-02 EMin= 2.36824102D-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)= 0.29347136 RMS(Int)= 0.01409449 Iteration 2 RMS(Cart)= 0.02373158 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R2 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R3 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R4 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R5 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R6 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R7 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R8 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R9 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R10 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R11 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 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 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A2 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A3 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A4 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A5 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A6 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A7 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A8 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A9 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A10 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A11 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A12 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A13 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A14 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A15 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A16 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A17 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A18 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 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 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D2 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D3 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D4 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D5 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D6 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D7 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D8 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D9 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D10 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D11 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D12 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D13 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D14 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D15 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D16 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D17 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D18 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D19 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D20 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D21 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D22 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D23 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D24 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D25 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D26 0.00000 -0.00209 0.00000 -0.02528 -0.02501 -0.02502 D27 3.14159 0.00059 0.00000 0.01491 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 1.012208 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.558191 2.109200 -0.110232 2 1 0 -3.610548 2.510015 -0.449241 3 1 0 -4.401128 1.083948 0.196063 4 6 0 -5.546532 2.089343 -1.334152 5 1 0 -5.085619 1.450201 -2.076938 6 1 0 -6.489413 1.646901 -1.045822 7 6 0 -4.980571 2.861277 1.149089 8 1 0 -5.574712 3.736835 1.038717 9 6 0 -4.617266 2.475699 2.357046 10 1 0 -4.012942 1.600793 2.500809 11 1 0 -4.917104 3.029048 3.225683 12 6 0 -5.814406 3.430537 -2.021158 13 1 0 -5.092199 3.751133 -2.747330 14 6 0 -6.883740 4.177982 -1.824605 15 1 0 -7.665198 3.863407 -1.162573 16 1 0 -7.013377 5.103118 -2.351967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.081493 1.753596 0.000000 4 C 1.573274 2.169808 2.159705 0.000000 5 H 2.140186 2.438942 2.401916 1.082901 0.000000 6 H 2.195146 3.064105 2.494018 1.080701 1.752863 7 C 1.526404 2.134246 2.098311 2.661330 3.522700 8 H 2.236648 2.752644 3.020790 2.888863 3.895538 9 C 2.495049 2.981594 2.579444 3.825930 4.575064 10 H 2.715384 3.113101 2.393674 4.159027 4.704156 11 H 3.478975 3.934661 3.637066 4.698013 5.535246 12 C 2.641145 2.859244 3.524188 1.530534 2.110917 13 H 3.152046 3.002812 4.031751 2.228236 2.396613 14 C 3.553465 3.922694 4.451910 2.528059 3.276843 15 H 3.719967 4.333671 4.497269 2.768661 3.648815 16 H 4.474020 4.682286 5.428630 3.502916 4.139528 6 7 8 9 10 6 H 0.000000 7 C 2.927276 0.000000 8 H 3.090276 1.063856 0.000000 9 C 3.971316 1.319023 2.060378 0.000000 10 H 4.325925 2.086210 3.023163 1.073003 0.000000 11 H 4.756916 2.084328 2.390864 1.072674 1.839257 12 C 2.142025 3.327131 3.084495 4.638268 5.200137 13 H 3.045510 3.998297 3.816697 5.282702 5.773363 14 C 2.677381 3.768106 3.179116 5.051819 5.795912 15 H 2.511772 3.681748 3.038392 4.858326 5.646128 16 H 3.731754 4.627693 3.928514 5.900803 6.694649 11 12 13 14 15 11 H 0.000000 12 C 5.338136 0.000000 13 H 6.019049 1.073168 0.000000 14 C 5.540137 1.319387 2.059912 0.000000 15 H 5.244518 2.085660 3.023968 1.071411 0.000000 16 H 6.309224 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 -0.697090 0.867109 -0.184930 2 1 0 -0.664773 1.178636 -1.222000 3 1 0 -1.311873 1.570443 0.360039 4 6 0 0.760260 0.962992 0.399988 5 1 0 1.050311 2.001915 0.304151 6 1 0 0.758858 0.708001 1.450174 7 6 0 -1.423135 -0.473072 -0.103183 8 1 0 -0.848124 -1.364433 -0.184584 9 6 0 -2.731284 -0.559726 0.041937 10 1 0 -3.339374 0.320844 0.120425 11 1 0 -3.219121 -1.514119 0.084115 12 6 0 1.839813 0.143276 -0.310761 13 1 0 2.278056 0.582508 -1.186380 14 6 0 2.299001 -1.021213 0.106245 15 1 0 1.942045 -1.464301 1.014087 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 214.3920783715 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: "D:\Transition states\Gauche3.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) = -231.685713839 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 -0.005476808 0.005407576 -0.000521969 2 1 0.001724257 0.000362450 -0.001565007 3 1 0.003725105 -0.003131986 -0.004259370 4 6 0.001907819 0.008900377 0.000643350 5 1 -0.001471351 -0.004707429 0.000197141 6 1 -0.000768658 -0.001430094 0.002908702 7 6 0.001039326 -0.008019169 -0.004356564 8 1 -0.004155444 0.007149523 -0.004440072 9 6 -0.003602002 0.002755553 -0.005955133 10 1 0.000054892 -0.000922348 0.003367899 11 1 0.001928482 -0.001254399 0.001746803 12 6 -0.000700354 -0.003013372 0.009037901 13 1 0.005367678 0.000559470 0.002163176 14 6 0.004999287 -0.005742175 -0.002496908 15 1 -0.002126367 0.002587616 0.002523948 16 1 -0.002445862 0.000498406 0.001006102 ------------------------------------------------------------------- Cartesian Forces: Max 0.009037901 RMS 0.003787994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020590608 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=-4.21388644D-03 EMin= 2.36496654D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589738 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880258 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 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R2 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R3 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R4 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R5 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R6 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R7 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R8 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R9 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R10 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R11 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 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 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A2 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A3 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A4 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A5 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A6 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A7 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A8 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A9 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A10 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A11 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A12 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A13 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A14 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A15 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A16 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A17 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A18 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 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 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D2 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D3 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10928 D4 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D5 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D6 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D7 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D8 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D9 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D10 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D11 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D12 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D13 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D14 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D15 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D16 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D17 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D18 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D19 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D20 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D21 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D22 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D23 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D24 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D25 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D26 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D27 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11407 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 0.588268 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.540210 2.060051 -0.162220 2 1 0 -3.582935 2.452872 -0.498707 3 1 0 -4.390516 1.035912 0.166740 4 6 0 -5.501014 2.027888 -1.390544 5 1 0 -5.012564 1.427276 -2.154233 6 1 0 -6.427310 1.537754 -1.110210 7 6 0 -5.007373 2.880801 1.022626 8 1 0 -5.579519 3.759881 0.805218 9 6 0 -4.734767 2.576393 2.267790 10 1 0 -4.170779 1.698761 2.526447 11 1 0 -5.064078 3.195368 3.080609 12 6 0 -5.818966 3.388773 -1.975067 13 1 0 -5.132624 3.743124 -2.724272 14 6 0 -6.816358 4.156636 -1.609549 15 1 0 -7.514309 3.854361 -0.851275 16 1 0 -6.969626 5.123587 -2.049964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088075 0.000000 3 H 1.086041 1.761472 0.000000 4 C 1.559795 2.157548 2.154613 0.000000 5 H 2.142811 2.415875 2.434548 1.087446 0.000000 6 H 2.175460 3.049893 2.455805 1.084824 1.761732 7 C 1.515167 2.127582 2.125245 2.606632 3.493593 8 H 2.214841 2.719346 3.039965 2.797738 3.810621 9 C 2.491868 2.999247 2.627927 3.777750 4.577327 10 H 2.737871 3.172665 2.460868 4.149779 4.763514 11 H 3.475532 3.944185 3.688844 4.641674 5.525611 12 C 2.585949 2.838200 3.487658 1.514849 2.128345 13 H 3.122147 3.003236 4.029600 2.203765 2.387994 14 C 3.416325 3.819922 4.333455 2.511904 3.316589 15 H 3.541131 4.188577 4.328752 2.771313 3.721179 16 H 4.341761 4.583535 5.317393 3.489271 4.183740 6 7 8 9 10 6 H 0.000000 7 C 2.892920 0.000000 8 H 3.053762 1.071167 0.000000 9 C 3.918463 1.310500 2.062369 0.000000 10 H 4.282888 2.087723 3.032391 1.074814 0.000000 11 H 4.708402 2.082658 2.400367 1.073430 1.828910 12 C 2.131744 3.146884 2.815145 4.453906 5.082941 13 H 3.024082 3.846887 3.557710 5.142007 5.716172 14 C 2.694298 3.439263 2.741950 4.675890 5.490602 15 H 2.572019 3.277812 2.548786 4.368938 5.218698 16 H 3.746391 4.280343 3.456032 5.488696 6.364473 11 12 13 14 15 11 H 0.000000 12 C 5.115381 0.000000 13 H 5.831071 1.076076 0.000000 14 C 5.098246 1.310728 2.061203 0.000000 15 H 4.679489 2.086593 3.031983 1.074005 0.000000 16 H 5.802752 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 -0.655564 0.942976 -0.193512 2 1 0 -0.620661 1.252827 -1.235953 3 1 0 -1.273007 1.651320 0.351004 4 6 0 0.791729 1.036224 0.380602 5 1 0 1.123749 2.060348 0.227397 6 1 0 0.769180 0.839708 1.447240 7 6 0 -1.311044 -0.421018 -0.118716 8 1 0 -0.668853 -1.271585 -0.226069 9 6 0 -2.598268 -0.598165 0.051830 10 1 0 -3.273499 0.229460 0.171518 11 1 0 -3.029880 -1.580679 0.076869 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 2.750168 -1.741227 -0.410153 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028234 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 217.7265113728 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: "D:\Transition states\Gauche3.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) = -231.687817229 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 0.001348175 0.002888980 -0.002219820 2 1 -0.000253290 -0.001084654 0.000216028 3 1 0.003002676 0.001074998 -0.001628430 4 6 -0.004045895 -0.000112998 0.001884268 5 1 -0.003582278 -0.000827780 0.001333419 6 1 0.001288860 -0.001203425 0.000846868 7 6 -0.004144241 -0.001744009 -0.009214245 8 1 0.000913952 0.002377132 -0.001772873 9 6 0.000529209 -0.001739394 0.007136471 10 1 -0.000045673 0.000114281 0.001187009 11 1 0.000501420 -0.000646411 0.000745859 12 6 0.013253218 -0.002797102 0.000754046 13 1 0.000270199 0.000120526 -0.000390163 14 6 -0.006172141 0.003679131 0.001548665 15 1 -0.001943609 -0.000087822 -0.000920024 16 1 -0.000920580 -0.000011453 0.000492923 ------------------------------------------------------------------- Cartesian Forces: Max 0.013253218 RMS 0.003175169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009349702 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=-4.80932819D-03 EMin= 2.32084420D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059490 RMS(Int)= 0.01152109 Iteration 2 RMS(Cart)= 0.02190842 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 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R2 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R3 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R4 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R5 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R6 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R7 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R8 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R9 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R10 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R11 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 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 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A2 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A3 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A4 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A5 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A6 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A7 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A8 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A9 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A10 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A11 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A12 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A13 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A14 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A15 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A16 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A17 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A18 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 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 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D2 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D3 -1.10928 0.00078 0.01492 0.04577 0.06074 -1.04854 D4 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D5 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D6 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D7 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D8 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D9 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D10 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D11 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D12 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D13 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D14 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D15 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D16 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D17 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D18 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D19 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D20 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D21 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D22 -0.02336 -0.00026 0.00160 -0.01666 -0.01513 -0.03849 D23 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D24 3.13249 0.00018 0.00245 0.00552 0.00804 3.14052 D25 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D26 -0.01872 -0.00090 -0.00096 -0.00384 -0.00471 -0.02343 D27 3.11407 0.00083 0.00652 0.02717 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 0.337549 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 -4.491085 2.064738 -0.185804 2 1 0 -3.555685 2.461330 -0.570029 3 1 0 -4.306366 1.043555 0.127138 4 6 0 -5.528314 2.037354 -1.333499 5 1 0 -5.129837 1.398357 -2.113049 6 1 0 -6.450242 1.589920 -0.981116 7 6 0 -4.944235 2.895300 0.993772 8 1 0 -5.421929 3.829994 0.758254 9 6 0 -4.748507 2.552032 2.255590 10 1 0 -4.275730 1.626177 2.529049 11 1 0 -5.053039 3.186882 3.065566 12 6 0 -5.786789 3.416554 -1.896491 13 1 0 -5.025741 3.807915 -2.550036 14 6 0 -6.869014 4.134840 -1.648654 15 1 0 -7.667062 3.765907 -1.029898 16 1 0 -7.009369 5.108583 -2.077404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086226 0.000000 3 H 1.083913 1.749185 0.000000 4 C 1.547190 2.157292 2.148082 0.000000 5 H 2.136900 2.447198 2.412971 1.083881 0.000000 6 H 2.167087 3.050706 2.474459 1.083661 1.749696 7 C 1.512143 2.135854 2.141703 2.548218 3.453640 8 H 2.207679 2.668416 3.067088 2.756866 3.773932 9 C 2.502824 3.068415 2.645997 3.708714 4.534467 10 H 2.758466 3.289411 2.471753 4.081337 4.725513 11 H 3.485169 3.998255 3.712914 4.571551 5.479304 12 C 2.536278 2.765823 3.452224 1.511940 2.133449 13 H 2.985652 2.809766 3.914901 2.206225 2.451074 14 C 3.475601 3.865517 4.390518 2.509233 3.275476 15 H 3.700446 4.337836 4.477076 2.766643 3.635385 16 H 4.380057 4.605222 5.356369 3.489896 4.159290 6 7 8 9 10 6 H 0.000000 7 C 2.805755 0.000000 8 H 3.016748 1.075785 0.000000 9 C 3.781247 1.322243 2.080553 0.000000 10 H 4.129295 2.101106 3.050622 1.074944 0.000000 11 H 4.569256 2.095039 2.423502 1.073236 1.824242 12 C 2.148179 3.055360 2.711406 4.366372 5.007409 13 H 3.067607 3.660340 3.332002 4.974751 5.578494 14 C 2.664131 3.496234 2.824924 4.716456 5.520119 15 H 2.493582 3.502426 2.870927 4.559154 5.361499 16 H 3.727662 4.312253 3.492236 5.515641 6.389002 11 12 13 14 15 11 H 0.000000 12 C 5.021269 0.000000 13 H 5.649904 1.076791 0.000000 14 C 5.140065 1.322335 2.077745 0.000000 15 H 4.892976 2.099633 3.047813 1.075106 0.000000 16 H 5.828405 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 -0.674446 0.959396 -0.213452 2 1 0 -0.605118 1.295012 -1.244201 3 1 0 -1.304657 1.664815 0.315779 4 6 0 0.736495 1.003665 0.419859 5 1 0 1.079792 2.030581 0.370975 6 1 0 0.675464 0.727036 1.465839 7 6 0 -1.291864 -0.420359 -0.172868 8 1 0 -0.635457 -1.239235 -0.409269 9 6 0 -2.566930 -0.649845 0.091463 10 1 0 -3.252027 0.142635 0.332543 11 1 0 -2.975682 -1.642057 0.074928 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): 6.8040264 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 218.0782651959 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: "D:\Transition states\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011775 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 -0.001469687 0.000568371 0.001695097 2 1 0.000126814 0.001214729 -0.000471080 3 1 0.001679618 0.000268901 0.001848059 4 6 -0.000015603 0.001532486 -0.001598221 5 1 -0.001403281 -0.000631755 -0.002334488 6 1 -0.000289505 0.001387080 0.001039411 7 6 0.004463331 -0.003193916 0.008163060 8 1 0.001357910 -0.001353480 0.000173946 9 6 -0.002610450 0.002000599 -0.006639952 10 1 0.000144908 0.000199038 -0.000254869 11 1 -0.000617882 -0.000117598 0.000201356 12 6 -0.008121299 0.000723140 -0.000758540 13 1 0.000963371 0.000729751 0.002031091 14 6 0.004710467 -0.003974594 -0.003933929 15 1 0.000896453 0.000083472 0.000343688 16 1 0.000184835 0.000563775 0.000495371 ------------------------------------------------------------------- Cartesian Forces: Max 0.008163060 RMS 0.002552561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007384530 RMS 0.001791540 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=-2.29079283D-03 EMin= 2.19919395D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671525 RMS(Int)= 0.00315077 Iteration 2 RMS(Cart)= 0.00497798 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 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R2 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R3 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R4 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R5 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R6 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R7 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R8 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R9 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R10 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R11 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 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 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A2 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A3 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A4 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A5 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A6 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A7 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A8 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A9 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A10 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A11 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A12 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A13 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A14 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A15 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A16 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A17 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A18 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 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 1.04807 0.00008 0.01106 0.07848 0.08955 1.13763 D2 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D3 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D4 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D5 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D6 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D7 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D8 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D9 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D10 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D11 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D12 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D13 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D14 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D15 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D16 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D17 -1.81935 -0.00032 -0.04733 -0.08869 -0.13602 -1.95537 D18 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D19 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D20 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D21 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D22 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D23 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D24 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D25 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 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 0.274929 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.448091 2.105125 -0.195331 2 1 0 -3.550630 2.534327 -0.630767 3 1 0 -4.206533 1.094209 0.111018 4 6 0 -5.555576 2.052586 -1.279817 5 1 0 -5.241090 1.363230 -2.055803 6 1 0 -6.467249 1.664171 -0.843593 7 6 0 -4.865277 2.916278 1.009196 8 1 0 -5.276443 3.887177 0.799414 9 6 0 -4.759006 2.499514 2.256916 10 1 0 -4.368461 1.528745 2.501293 11 1 0 -5.066554 3.111566 3.083256 12 6 0 -5.800676 3.410136 -1.894083 13 1 0 -4.988163 3.820878 -2.468245 14 6 0 -6.908590 4.109586 -1.733513 15 1 0 -7.733052 3.735429 -1.154698 16 1 0 -7.027555 5.086478 -2.161852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085936 0.000000 3 H 1.083583 1.747683 0.000000 4 C 1.550933 2.161747 2.161673 0.000000 5 H 2.154207 2.501969 2.416153 1.084558 0.000000 6 H 2.166029 3.051087 2.519321 1.082730 1.750281 7 C 1.510926 2.136273 2.135557 2.542058 3.456502 8 H 2.202588 2.618025 3.069083 2.786906 3.811013 9 C 2.503143 3.130511 2.623926 3.652773 4.485876 10 H 2.758684 3.389668 2.434842 3.997555 4.642843 11 H 3.484903 4.052802 3.693719 4.516303 5.431120 12 C 2.533436 2.725016 3.453294 1.510078 2.128171 13 H 2.898555 2.664214 3.833832 2.204806 2.504817 14 C 3.526744 3.869546 4.449260 2.503545 3.229071 15 H 3.790678 4.382899 4.584149 2.754817 3.556570 16 H 4.405599 4.576757 5.390948 3.485571 4.131014 6 7 8 9 10 6 H 0.000000 7 C 2.750802 0.000000 8 H 3.009858 1.075040 0.000000 9 C 3.637176 1.319769 2.077898 0.000000 10 H 3.951141 2.097243 3.046806 1.074541 0.000000 11 H 4.413280 2.092935 2.421066 1.073327 1.825196 12 C 2.143884 3.089967 2.785196 4.375511 4.991012 13 H 3.078729 3.595274 3.281021 4.911788 5.507650 14 C 2.639468 3.622370 3.021439 4.810048 5.571946 15 H 2.447274 3.684777 3.142692 4.691646 5.436561 16 H 3.709978 4.409168 3.643325 5.600375 6.439967 11 12 13 14 15 11 H 0.000000 12 C 5.040038 0.000000 13 H 5.597181 1.076358 0.000000 14 C 5.252657 1.320034 2.076349 0.000000 15 H 5.045758 2.094418 3.044195 1.074596 0.000000 16 H 5.937757 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 -0.686694 0.947762 -0.246658 2 1 0 -0.558732 1.287443 -1.270132 3 1 0 -1.337738 1.657467 0.249943 4 6 0 0.694489 0.950893 0.458833 5 1 0 1.041356 1.976308 0.525705 6 1 0 0.583255 0.574125 1.467783 7 6 0 -1.327696 -0.420448 -0.242774 8 1 0 -0.701563 -1.231006 -0.569370 9 6 0 -2.569706 -0.656462 0.136040 10 1 0 -3.217239 0.127361 0.483833 11 1 0 -2.984910 -1.646102 0.120255 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 -1.412607 1.089700 16 1 0 2.924396 -1.567382 -0.454961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090064 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 217.7451624609 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: "D:\Transition states\Gauche3.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 -0.000591331 0.000264274 0.001208088 2 1 0.000366311 0.000933702 -0.000832936 3 1 0.000657473 -0.000385441 0.000684082 4 6 0.000880186 0.000963253 -0.001878600 5 1 0.000263962 -0.001143892 -0.000858523 6 1 -0.000698484 0.000480259 0.000510816 7 6 0.000755096 -0.003031852 0.003903450 8 1 0.001079294 0.000009886 0.000020708 9 6 -0.001744662 0.001654178 -0.004287865 10 1 0.000467960 0.000115781 0.000100492 11 1 0.000070452 -0.000020466 0.000214106 12 6 -0.005341215 0.002113985 0.003414528 13 1 0.000317965 -0.000556679 -0.000386413 14 6 0.004290574 -0.001127665 -0.000486568 15 1 -0.000178290 -0.000038562 -0.000598928 16 1 -0.000595290 -0.000230762 -0.000726436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005341215 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 0.004405952 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=-7.24442666D-04 EMin= 1.99140961D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221919 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 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R2 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R3 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R4 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R5 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R6 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R7 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R8 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R9 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R10 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R11 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 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 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A2 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A3 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A4 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A5 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A6 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A7 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A8 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A9 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A10 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A11 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A12 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A13 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A14 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A15 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A16 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A17 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A18 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 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 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D2 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D3 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D4 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D5 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D6 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D7 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D8 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D9 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D10 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D11 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D12 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D13 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D14 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D15 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D16 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D17 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D18 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D19 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D20 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D21 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D22 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D23 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D24 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D25 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 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 0.371230 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405310 2.127716 -0.201755 2 1 0 -3.533920 2.576437 -0.673733 3 1 0 -4.131805 1.121317 0.097250 4 6 0 -5.557668 2.067621 -1.242352 5 1 0 -5.288675 1.357590 -2.020862 6 1 0 -6.455703 1.704532 -0.756358 7 6 0 -4.791894 2.928698 1.015456 8 1 0 -5.079996 3.946251 0.823513 9 6 0 -4.804048 2.464263 2.244000 10 1 0 -4.522284 1.452716 2.472776 11 1 0 -5.088046 3.078219 3.077719 12 6 0 -5.816367 3.416910 -1.864024 13 1 0 -5.002279 3.820114 -2.442236 14 6 0 -6.936776 4.095349 -1.754477 15 1 0 -7.773571 3.715496 -1.197966 16 1 0 -7.074603 5.046208 -2.233561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087858 0.000000 3 H 1.084919 1.751929 0.000000 4 C 1.553828 2.162817 2.173272 0.000000 5 H 2.163925 2.525768 2.424988 1.087464 0.000000 6 H 2.165820 3.050222 2.543479 1.083738 1.755361 7 C 1.507522 2.135403 2.132005 2.534868 3.454619 8 H 2.193957 2.551174 3.067047 2.832882 3.851646 9 C 2.500795 3.184175 2.619914 3.588860 4.432677 10 H 2.760874 3.484269 2.430108 3.905419 4.559516 11 H 3.482031 4.091514 3.691485 4.461487 5.384825 12 C 2.533030 2.707905 3.457469 1.507973 2.131632 13 H 2.870598 2.613506 3.806602 2.195315 2.514677 14 C 3.562421 3.880016 4.487941 2.505173 3.206637 15 H 3.854693 4.421189 4.655084 2.761827 3.523008 16 H 4.446454 4.590127 5.431161 3.486484 4.103740 6 7 8 9 10 6 H 0.000000 7 C 2.721427 0.000000 8 H 3.068202 1.074830 0.000000 9 C 3.508176 1.313456 2.071285 0.000000 10 H 3.772111 2.091649 3.041189 1.074689 0.000000 11 H 4.296236 2.088778 2.415573 1.073632 1.824364 12 C 2.137268 3.095045 2.836424 4.336841 4.933614 13 H 3.070881 3.576942 3.269108 4.882461 5.476523 14 C 2.635086 3.692441 3.180549 4.816304 5.539219 15 H 2.444539 3.795878 3.375644 4.714953 5.400499 16 H 3.705667 4.500080 3.812357 5.645388 6.448033 11 12 13 14 15 11 H 0.000000 12 C 5.006595 0.000000 13 H 5.570248 1.076866 0.000000 14 C 5.272805 1.314380 2.071484 0.000000 15 H 5.089170 2.088883 3.039607 1.074345 0.000000 16 H 6.002424 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 -0.699822 0.956535 -0.263920 2 1 0 -0.530214 1.317022 -1.276203 3 1 0 -1.363398 1.661322 0.225969 4 6 0 0.661918 0.916371 0.483364 5 1 0 1.012659 1.935874 0.625393 6 1 0 0.516260 0.474914 1.462337 7 6 0 -1.352046 -0.401753 -0.311656 8 1 0 -0.771169 -1.174192 -0.781954 9 6 0 -2.537913 -0.680114 0.179670 10 1 0 -3.146061 0.066844 0.656292 11 1 0 -2.957653 -1.666441 0.119140 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 2.032366 -1.404999 1.084029 16 1 0 3.014577 -1.480385 -0.452652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241865 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 217.8193586802 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: "D:\Transition states\Gauche3.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 0.000809005 -0.001243883 -0.000143023 2 1 -0.000368527 -0.000190797 0.000189329 3 1 -0.000335612 0.000057893 -0.000608741 4 6 -0.000050363 -0.000207105 0.001769073 5 1 0.000113940 0.000815936 0.000353756 6 1 0.000154324 -0.000493701 -0.000014711 7 6 0.000214251 0.002329321 -0.003569064 8 1 -0.000320114 0.000271073 0.000211638 9 6 0.000516672 -0.001200815 0.003475702 10 1 -0.000155158 -0.000181660 0.000088464 11 1 -0.000311645 -0.000208349 -0.000076118 12 6 0.001918643 -0.001593490 -0.002299040 13 1 0.000402347 0.000493012 0.000286552 14 6 -0.002923065 0.000655012 -0.000958657 15 1 -0.000085823 0.000404643 0.000491538 16 1 0.000421126 0.000292910 0.000803302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569064 RMS 0.001143836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824602 RMS 0.000693579 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=-5.76908466D-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 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R2 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R3 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R4 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R5 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R6 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R7 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R8 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R9 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R10 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R11 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 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 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A2 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A3 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A4 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A5 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A6 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A7 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A8 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A9 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A10 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A11 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A12 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A13 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A14 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A15 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A16 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A17 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A18 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 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 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D2 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D3 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D4 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D5 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D6 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D7 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D8 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D9 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D10 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D11 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D12 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D13 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D14 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D15 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D16 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D17 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D18 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D19 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D20 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D21 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D22 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D23 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D24 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D25 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 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 0.028648 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.411997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402975 2.124431 -0.202780 2 1 0 -3.530857 2.566691 -0.678433 3 1 0 -4.136130 1.116595 0.096240 4 6 0 -5.557304 2.066026 -1.240450 5 1 0 -5.282394 1.360768 -2.020209 6 1 0 -6.453390 1.694882 -0.756793 7 6 0 -4.783715 2.933556 1.012236 8 1 0 -5.066431 3.952796 0.819511 9 6 0 -4.803228 2.468368 2.243435 10 1 0 -4.532449 1.453826 2.472945 11 1 0 -5.091307 3.082657 3.075342 12 6 0 -5.820299 3.415026 -1.865111 13 1 0 -4.999776 3.829015 -2.427076 14 6 0 -6.944991 4.091305 -1.759537 15 1 0 -7.783463 3.711537 -1.205213 16 1 0 -7.074236 5.051960 -2.220718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087396 0.000000 3 H 1.084599 1.751928 0.000000 4 C 1.553269 2.161715 2.169768 0.000000 5 H 2.158613 2.514457 2.419276 1.086733 0.000000 6 H 2.166943 3.050801 2.536094 1.083809 1.754731 7 C 1.508612 2.136026 2.135360 2.534885 3.452255 8 H 2.197310 2.554038 3.071257 2.836247 3.850878 9 C 2.502491 3.188402 2.623500 3.587194 4.431144 10 H 2.761518 3.488960 2.433007 3.900567 4.556261 11 H 3.483975 4.097811 3.694972 4.458335 5.382013 12 C 2.537280 2.714668 3.459207 1.509692 2.129172 13 H 2.865182 2.609394 3.803976 2.197055 2.517470 14 C 3.571265 3.892242 4.492495 2.509359 3.207493 15 H 3.866714 4.435406 4.661603 2.768526 3.527843 16 H 4.447261 4.594642 5.430273 3.489672 4.108016 6 7 8 9 10 6 H 0.000000 7 C 2.729760 0.000000 8 H 3.083272 1.075138 0.000000 9 C 3.510368 1.316294 2.073732 0.000000 10 H 3.765546 2.094375 3.043655 1.074845 0.000000 11 H 4.297261 2.091232 2.417961 1.073504 1.824362 12 C 2.141977 3.096038 2.839844 4.337136 4.931896 13 H 3.075282 3.560533 3.249629 4.868641 5.465357 14 C 2.643863 3.700571 3.193691 4.821292 5.539906 15 H 2.457045 3.810620 3.397054 4.724452 5.403258 16 H 3.714633 4.492896 3.805579 5.635697 6.437214 11 12 13 14 15 11 H 0.000000 12 C 5.004996 0.000000 13 H 5.553561 1.077242 0.000000 14 C 5.275374 1.316598 2.073226 0.000000 15 H 5.095719 2.092223 3.042312 1.074492 0.000000 16 H 5.988189 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 -0.703111 0.959189 -0.262696 2 1 0 -0.535037 1.326031 -1.272453 3 1 0 -1.363869 1.661237 0.234175 4 6 0 0.659087 0.917000 0.482476 5 1 0 1.009177 1.937160 0.615513 6 1 0 0.514805 0.483755 1.465391 7 6 0 -1.352452 -0.401390 -0.318274 8 1 0 -0.773020 -1.171607 -0.794664 9 6 0 -2.536392 -0.685087 0.182158 10 1 0 -3.141029 0.057708 0.669971 11 1 0 -2.952003 -1.673258 0.125618 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 217.6503323859 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: "D:\Transition states\Gauche3.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 0.000161855 0.000223966 0.000128770 2 1 -0.000078706 -0.000131605 0.000050095 3 1 -0.000162412 0.000144776 -0.000080473 4 6 -0.000187248 -0.000052054 -0.000100022 5 1 -0.000095068 0.000044398 -0.000054876 6 1 0.000130065 0.000031574 -0.000038772 7 6 0.000082234 0.000029581 -0.000084242 8 1 -0.000043955 -0.000044671 0.000065929 9 6 -0.000133462 -0.000089142 -0.000001533 10 1 0.000042567 0.000031381 -0.000035786 11 1 0.000056662 0.000020574 -0.000013000 12 6 0.000099443 -0.000000748 0.000156117 13 1 -0.000033405 0.000014936 -0.000091173 14 6 0.000195856 -0.000087777 0.000386195 15 1 -0.000033312 -0.000043232 -0.000091811 16 1 -0.000001113 -0.000091957 -0.000195419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386195 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 0.000294002 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=-1.46281987D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346738 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 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R2 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R3 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R4 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R5 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R6 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R7 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R8 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R9 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R10 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R11 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 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 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A2 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A3 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A4 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A5 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A6 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A7 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A8 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A9 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A10 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A11 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A12 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A13 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A14 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A15 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A16 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A17 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A18 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 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 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D2 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D3 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D4 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D5 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D6 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D7 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D8 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D9 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D10 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D11 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D12 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D13 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D14 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D15 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D16 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D17 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D18 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D19 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D20 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D21 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D22 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D23 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D24 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D25 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 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 0.014105 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-2.656370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404214 2.125522 -0.201882 2 1 0 -3.531280 2.566669 -0.676588 3 1 0 -4.139310 1.117256 0.096480 4 6 0 -5.557749 2.067203 -1.240313 5 1 0 -5.283496 1.361573 -2.019883 6 1 0 -6.454134 1.697072 -0.756840 7 6 0 -4.785374 2.933383 1.013812 8 1 0 -5.073444 3.951323 0.822414 9 6 0 -4.800978 2.467068 2.244729 10 1 0 -4.524985 1.453635 2.472767 11 1 0 -5.089103 3.079841 3.077704 12 6 0 -5.819292 3.415593 -1.865933 13 1 0 -4.999575 3.828005 -2.430287 14 6 0 -6.943715 4.092084 -1.760420 15 1 0 -7.782398 3.712891 -1.206033 16 1 0 -7.073898 5.050316 -2.226336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087185 0.000000 3 H 1.084340 1.751609 0.000000 4 C 1.553185 2.161904 2.168267 0.000000 5 H 2.159139 2.515345 2.418231 1.086673 0.000000 6 H 2.166500 3.050528 2.534315 1.083628 1.754489 7 C 1.508587 2.136512 2.134763 2.535332 3.452827 8 H 2.197863 2.557839 3.071078 2.835366 3.850919 9 C 2.501995 3.186871 2.621978 3.588608 4.431913 10 H 2.760392 3.484929 2.430768 3.902566 4.557161 11 H 3.483602 4.096934 3.693446 4.459858 5.382901 12 C 2.536887 2.714814 3.457710 1.509292 2.128327 13 H 2.866825 2.611956 3.804309 2.197276 2.516412 14 C 3.570080 3.891824 4.490252 2.508297 3.206140 15 H 3.865254 4.434652 4.658964 2.767404 3.526409 16 H 4.447476 4.595689 5.429202 3.488540 4.105482 6 7 8 9 10 6 H 0.000000 7 C 2.729182 0.000000 8 H 3.079285 1.075090 0.000000 9 C 3.512155 1.316377 2.073699 0.000000 10 H 3.769779 2.094279 3.043504 1.074812 0.000000 11 H 4.298731 2.091256 2.417862 1.073478 1.824480 12 C 2.141595 3.097490 2.840864 4.339839 4.934453 13 H 3.075231 3.564834 3.255876 4.873126 5.468345 14 C 2.642526 3.700998 3.191984 4.824232 5.543603 15 H 2.455521 3.810183 3.392622 4.727441 5.408192 16 H 3.713188 4.496366 3.808475 5.641786 6.443185 11 12 13 14 15 11 H 0.000000 12 C 5.008538 0.000000 13 H 5.559292 1.077272 0.000000 14 C 5.279362 1.316472 2.073195 0.000000 15 H 5.099509 2.092280 3.042393 1.074487 0.000000 16 H 5.996251 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 -0.702563 0.957642 -0.262602 2 1 0 -0.535581 1.324914 -1.272156 3 1 0 -1.362062 1.659598 0.235508 4 6 0 0.659740 0.916076 0.482235 5 1 0 1.010017 1.936031 0.615865 6 1 0 0.515640 0.482348 1.464765 7 6 0 -1.352952 -0.402466 -0.316780 8 1 0 -0.772798 -1.175408 -0.787738 9 6 0 -2.538840 -0.682838 0.181127 10 1 0 -3.144080 0.062825 0.663714 11 1 0 -2.955982 -1.670409 0.125900 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): 7.0122853 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 217.6529842969 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: "D:\Transition states\Gauche3.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 0.000048017 0.000004140 0.000057566 2 1 -0.000007014 -0.000015420 -0.000004077 3 1 0.000037304 0.000005041 0.000047839 4 6 0.000011040 0.000108977 -0.000023092 5 1 0.000002610 -0.000030118 -0.000004539 6 1 0.000006761 0.000001401 0.000001519 7 6 -0.000136765 -0.000125744 -0.000006703 8 1 0.000052475 0.000006875 0.000001130 9 6 0.000045443 0.000049259 -0.000085528 10 1 -0.000006801 0.000006120 -0.000002568 11 1 -0.000000427 -0.000001969 0.000006169 12 6 -0.000030807 -0.000029863 0.000052292 13 1 -0.000022119 -0.000005690 -0.000003085 14 6 -0.000012680 -0.000026270 -0.000064381 15 1 0.000017822 0.000013870 0.000000897 16 1 -0.000004859 0.000039391 0.000026560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136765 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 0.000095982 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=-1.28560744D-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 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R2 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R3 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R4 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R5 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R6 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R7 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R8 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R9 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R10 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R11 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 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 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A2 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A3 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A4 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A5 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A6 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A7 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A8 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A9 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A10 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A11 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A12 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A13 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A14 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A15 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A16 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A17 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A18 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 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 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D2 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D3 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D4 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D5 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D6 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D7 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D8 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D9 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D10 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D11 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D12 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D13 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D14 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D15 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D16 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D17 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D18 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D19 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D20 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D21 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D22 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D23 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D24 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D25 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 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 0.003807 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403983 2.125158 -0.201908 2 1 0 -3.530747 2.565851 -0.676438 3 1 0 -4.139373 1.116995 0.097085 4 6 0 -5.557327 2.067089 -1.240673 5 1 0 -5.282889 1.361801 -2.020522 6 1 0 -6.453610 1.696471 -0.757416 7 6 0 -4.785442 2.933383 1.013263 8 1 0 -5.071429 3.951842 0.821604 9 6 0 -4.801714 2.467517 2.244256 10 1 0 -4.526985 1.453824 2.472623 11 1 0 -5.089197 3.080861 3.077039 12 6 0 -5.819440 3.415622 -1.865658 13 1 0 -4.999993 3.828523 -2.430017 14 6 0 -6.944016 4.091779 -1.759784 15 1 0 -7.782459 3.712241 -1.205308 16 1 0 -7.074343 5.050479 -2.224759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.084347 1.751556 0.000000 4 C 1.553256 2.161979 2.168610 0.000000 5 H 2.159292 2.515214 2.419053 1.086698 0.000000 6 H 2.166410 3.050494 2.534099 1.083614 1.754432 7 C 1.508436 2.136452 2.134491 2.535054 3.452705 8 H 2.197689 2.557109 3.070833 2.835733 3.851066 9 C 2.501823 3.186767 2.621631 3.588318 4.431982 10 H 2.760242 3.485065 2.430407 3.902085 4.557215 11 H 3.483444 4.096656 3.693110 4.459767 5.383105 12 C 2.537100 2.715598 3.458131 1.509255 2.128392 13 H 2.867254 2.613056 3.805166 2.197227 2.516433 14 C 3.570202 3.892621 4.490359 2.508337 3.206261 15 H 3.865196 4.435196 4.658712 2.767487 3.526612 16 H 4.447500 4.596493 5.429301 3.488607 4.105773 6 7 8 9 10 6 H 0.000000 7 C 2.729110 0.000000 8 H 3.080654 1.075073 0.000000 9 C 3.511881 1.316298 2.073622 0.000000 10 H 3.768808 2.094188 3.043415 1.074802 0.000000 11 H 4.298977 2.091217 2.417832 1.073483 1.824459 12 C 2.141461 3.096755 2.840498 4.338901 4.933535 13 H 3.075101 3.564194 3.254743 4.872420 5.467980 14 C 2.642488 3.700150 3.192135 4.822864 5.542031 15 H 2.455560 3.809303 3.393444 4.725851 5.406082 16 H 3.713190 4.495104 3.807755 5.639915 6.441301 11 12 13 14 15 11 H 0.000000 12 C 5.007552 0.000000 13 H 5.558293 1.077257 0.000000 14 C 5.277989 1.316461 2.073100 0.000000 15 H 5.098117 2.092245 3.042294 1.074467 0.000000 16 H 5.994103 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 -0.702842 0.958028 -0.262460 2 1 0 -0.536330 1.325810 -1.271886 3 1 0 -1.362718 1.659381 0.236014 4 6 0 0.659780 0.916492 0.481948 5 1 0 1.010301 1.936428 0.615276 6 1 0 0.515741 0.483149 1.464641 7 6 0 -1.352524 -0.402242 -0.316850 8 1 0 -0.772882 -1.174290 -0.789860 9 6 0 -2.538034 -0.683393 0.181306 10 1 0 -3.143090 0.061577 0.665173 11 1 0 -2.955099 -1.670947 0.125109 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 217.6622610803 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: "D:\Transition states\Gauche3.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 -0.000020599 -0.000014437 -0.000004877 2 1 -0.000002337 0.000007579 0.000000899 3 1 0.000004079 -0.000014093 -0.000006361 4 6 0.000000659 0.000010909 -0.000012678 5 1 0.000007786 -0.000011657 0.000002691 6 1 -0.000006340 -0.000005124 0.000007914 7 6 0.000051279 0.000025719 -0.000011790 8 1 -0.000021581 -0.000002068 0.000001666 9 6 -0.000000120 0.000004838 0.000010636 10 1 -0.000006082 -0.000003844 0.000001922 11 1 -0.000009038 -0.000005303 0.000000699 12 6 0.000016236 -0.000011216 0.000011189 13 1 -0.000001847 0.000002840 -0.000000236 14 6 -0.000006544 0.000015059 0.000002686 15 1 0.000000028 0.000001326 -0.000001210 16 1 -0.000005578 -0.000000529 -0.000003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051279 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=-1.01411460D-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 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R2 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R3 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R4 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R5 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R6 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R7 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R8 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R9 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R10 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 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 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A2 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A3 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A4 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A5 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A6 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A7 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A8 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A9 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A10 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A11 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A12 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A13 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A14 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A15 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A16 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A17 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A18 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 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 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D2 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D3 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D4 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D5 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D6 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D7 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D8 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D9 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D10 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D11 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D12 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D13 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D14 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D15 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D16 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D17 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D18 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D19 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D20 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D21 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D22 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D23 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D24 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D25 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 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 0.001227 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -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) 107.5313 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6429 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7278 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3199 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7393 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7776 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4616 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1902 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.8692 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8754 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.0621 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.2812 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5465 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.5323 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9151 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.961 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7757 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2632 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(4,12,14) 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) 66.7887 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.8993 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -53.5434 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2862 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0258 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -170.6183 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -171.9858 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.6738 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 67.6822 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 62.3806 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -118.5191 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -179.672 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -0.5717 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2145 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 120.8859 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 62.4583 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -117.2126 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -57.5227 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 122.8065 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -175.8111 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 4.518 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 0.6333 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -179.4649 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.6968 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.4014 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -0.3356 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 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 -4.403983 2.125158 -0.201908 2 1 0 -3.530747 2.565851 -0.676438 3 1 0 -4.139373 1.116995 0.097085 4 6 0 -5.557327 2.067089 -1.240673 5 1 0 -5.282889 1.361801 -2.020522 6 1 0 -6.453610 1.696471 -0.757416 7 6 0 -4.785442 2.933383 1.013263 8 1 0 -5.071429 3.951842 0.821604 9 6 0 -4.801714 2.467517 2.244256 10 1 0 -4.526985 1.453824 2.472623 11 1 0 -5.089197 3.080861 3.077039 12 6 0 -5.819440 3.415622 -1.865658 13 1 0 -4.999993 3.828523 -2.430017 14 6 0 -6.944016 4.091779 -1.759784 15 1 0 -7.782459 3.712241 -1.205308 16 1 0 -7.074343 5.050479 -2.224759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.084347 1.751556 0.000000 4 C 1.553256 2.161979 2.168610 0.000000 5 H 2.159292 2.515214 2.419053 1.086698 0.000000 6 H 2.166410 3.050494 2.534099 1.083614 1.754432 7 C 1.508436 2.136452 2.134491 2.535054 3.452705 8 H 2.197689 2.557109 3.070833 2.835733 3.851066 9 C 2.501823 3.186767 2.621631 3.588318 4.431982 10 H 2.760242 3.485065 2.430407 3.902085 4.557215 11 H 3.483444 4.096656 3.693110 4.459767 5.383105 12 C 2.537100 2.715598 3.458131 1.509255 2.128392 13 H 2.867254 2.613056 3.805166 2.197227 2.516433 14 C 3.570202 3.892621 4.490359 2.508337 3.206261 15 H 3.865196 4.435196 4.658712 2.767487 3.526612 16 H 4.447500 4.596493 5.429301 3.488607 4.105773 6 7 8 9 10 6 H 0.000000 7 C 2.729110 0.000000 8 H 3.080654 1.075073 0.000000 9 C 3.511881 1.316298 2.073622 0.000000 10 H 3.768808 2.094188 3.043415 1.074802 0.000000 11 H 4.298977 2.091217 2.417832 1.073483 1.824459 12 C 2.141461 3.096755 2.840498 4.338901 4.933535 13 H 3.075101 3.564194 3.254743 4.872420 5.467980 14 C 2.642488 3.700150 3.192135 4.822864 5.542031 15 H 2.455560 3.809303 3.393444 4.725851 5.406082 16 H 3.713190 4.495104 3.807755 5.639915 6.441301 11 12 13 14 15 11 H 0.000000 12 C 5.007552 0.000000 13 H 5.558293 1.077257 0.000000 14 C 5.277989 1.316461 2.073100 0.000000 15 H 5.098117 2.092245 3.042294 1.074467 0.000000 16 H 5.994103 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 -0.702842 0.958028 -0.262460 2 1 0 -0.536330 1.325810 -1.271886 3 1 0 -1.362718 1.659381 0.236014 4 6 0 0.659780 0.916492 0.481948 5 1 0 1.010301 1.936428 0.615276 6 1 0 0.515741 0.483149 1.464641 7 6 0 -1.352524 -0.402242 -0.316850 8 1 0 -0.772882 -1.174290 -0.789860 9 6 0 -2.538034 -0.683393 0.181306 10 1 0 -3.143090 0.061577 0.665173 11 1 0 -2.955099 -1.670947 0.125109 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 5.462602 0.383749 0.393966 0.248865 -0.044831 -0.041339 2 H 0.383749 0.514247 -0.023284 -0.048713 -0.000458 0.003157 3 H 0.393966 -0.023284 0.491681 -0.037509 -0.002192 -0.000745 4 C 0.248865 -0.048713 -0.037509 5.455926 0.386852 0.388733 5 H -0.044831 -0.000458 -0.002192 0.386852 0.503833 -0.021922 6 H -0.041339 0.003157 -0.000745 0.388733 -0.021922 0.489418 7 C 0.265647 -0.048369 -0.050626 -0.090448 0.004085 -0.000313 8 H -0.039532 -0.000046 0.002173 -0.001728 0.000020 0.000339 9 C -0.080362 0.000660 0.001974 0.000544 -0.000026 0.000861 10 H -0.001840 0.000083 0.002397 0.000012 -0.000001 0.000046 11 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 12 C -0.091464 -0.001453 0.003525 0.270163 -0.048704 -0.048858 13 H 0.000038 0.001978 -0.000037 -0.040631 -0.000654 0.002209 14 C 0.000615 0.000180 -0.000048 -0.078907 0.001060 0.001850 15 H 0.000001 0.000006 0.000000 -0.001787 0.000055 0.002248 16 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265647 -0.039532 -0.080362 -0.001840 0.002671 -0.091464 2 H -0.048369 -0.000046 0.000660 0.000083 -0.000066 -0.001453 3 H -0.050626 0.002173 0.001974 0.002397 0.000058 0.003525 4 C -0.090448 -0.001728 0.000544 0.000012 -0.000070 0.270163 5 H 0.004085 0.000020 -0.000026 -0.000001 0.000001 -0.048704 6 H -0.000313 0.000339 0.000861 0.000046 -0.000011 -0.048858 7 C 5.290708 0.394986 0.544575 -0.054821 -0.051776 -0.000168 8 H 0.394986 0.441876 -0.038965 0.002189 -0.001941 0.004259 9 C 0.544575 -0.038965 5.195729 0.399800 0.396779 0.000198 10 H -0.054821 0.002189 0.399800 0.472540 -0.021970 -0.000001 11 H -0.051776 -0.001941 0.396779 -0.021970 0.467841 0.000001 12 C -0.000168 0.004259 0.000198 -0.000001 0.000001 5.288898 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.397757 14 C 0.000110 0.001673 0.000054 0.000000 0.000000 0.541977 15 H 0.000066 0.000050 0.000004 0.000000 0.000000 -0.054379 16 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.051582 13 14 15 16 1 C 0.000038 0.000615 0.000001 -0.000071 2 H 0.001978 0.000180 0.000006 0.000000 3 H -0.000037 -0.000048 0.000000 0.000001 4 C -0.040631 -0.078907 -0.001787 0.002579 5 H -0.000654 0.001060 0.000055 -0.000063 6 H 0.002209 0.001850 0.002248 0.000054 7 C 0.000154 0.000110 0.000066 0.000002 8 H 0.000078 0.001673 0.000050 0.000035 9 C 0.000000 0.000054 0.000004 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 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 -0.458715 2 H 0.218329 3 H 0.218668 4 C -0.453880 5 H 0.222945 6 H 0.224273 7 C -0.203812 8 H 0.234535 9 C -0.421825 10 H 0.201568 11 H 0.208482 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 -0.021718 4 C -0.006662 7 C 0.030723 9 C -0.011775 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= 2.176622610803D+02 E-N=-9.735414222991D+02 KE= 2.312811750570D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|JB713|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-4.4039833669,2.1251579966,-0.2019082939|H,-3.530746 761,2.565851427,-0.6764378813|H,-4.1393734232,1.1169949097,0.097085104 5|C,-5.5573267253,2.0670891314,-1.2406732958|H,-5.2828886934,1.3618005 052,-2.0205216191|H,-6.4536102348,1.6964708697,-0.7574155489|C,-4.7854 415334,2.9333827476,1.0132629952|H,-5.0714292468,3.9518424633,0.821604 3646|C,-4.8017138709,2.467516934,2.2442562188|H,-4.5269851779,1.453824 3039,2.4726229649|H,-5.0891965382,3.0808613372,3.07703933|C,-5.8194399 19,3.4156223104,-1.8656575497|H,-4.9999925315,3.8285227932,-2.43001656 09|C,-6.9440157121,4.0917794987,-1.7597835419|H,-7.7824586843,3.712240 7319,-1.2053075317|H,-7.0743434315,5.0504792804,-2.2247590948||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1.176 e-005|Dipole=0.0488672,-0.0512396,-0.1137558|Quadrupole=-0.6052125,1.1 156502,-0.5104377,-0.8107426,-1.3581509,-0.6579867|PG=C01 [X(C6H10)]|| @ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:47:12 2015.