Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3128. 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\Gauche.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 -2.36332 1.16774 2.00008 H -3.34789 1.0647 2.40617 H -2.36427 1.93291 1.25214 C -1.38193 1.54953 3.12379 H -0.39736 1.65258 2.7177 H -1.68558 2.47693 3.56269 C -1.92629 -0.16702 1.36839 H -2.65823 -0.82604 0.95024 C -1.38056 0.44826 4.20026 H -1.1795 0.69818 5.22105 C -1.634 -0.83739 3.85469 H -1.83506 -1.08732 2.8339 H -1.63304 -1.60256 4.60263 C -0.61467 -0.50692 1.34211 H -0.31102 -1.43432 0.90322 H 0.11727 0.15211 1.76026 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(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 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(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 179.9999 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -0.0001 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.9999 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 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 -2.363316 1.167741 2.000081 2 1 0 -3.347886 1.064698 2.406165 3 1 0 -2.364270 1.932909 1.252140 4 6 0 -1.381928 1.549532 3.123786 5 1 0 -0.397358 1.652575 2.717702 6 1 0 -1.685578 2.476929 3.562685 7 6 0 -1.926287 -0.167017 1.368394 8 1 0 -2.658226 -0.826043 0.950245 9 6 0 -1.380556 0.448262 4.200262 10 1 0 -1.179496 0.698185 5.221053 11 6 0 -1.633999 -0.837394 3.854687 12 1 0 -1.835059 -1.087317 2.833897 13 1 0 -1.633044 -1.602563 4.602629 14 6 0 -0.614668 -0.506919 1.342114 15 1 0 -0.311018 -1.434316 0.903216 16 1 0 0.117272 0.152107 1.760262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.483995 2.790944 3.463607 3.791962 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 3.463607 3.572092 4.322095 2.272510 2.790944 11 C 2.827019 2.941697 3.870547 2.509019 3.003658 12 H 2.461624 2.665102 3.450187 2.691159 3.096368 13 H 3.870547 3.857384 4.925447 3.490808 3.959267 14 C 2.509019 3.327561 3.003658 2.827019 2.569607 15 H 3.490808 4.210284 3.959267 3.870547 3.581719 16 H 2.691159 3.641061 3.096368 2.461624 1.852819 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 4.322095 1.070000 0.000000 9 C 2.148263 2.948875 3.717379 0.000000 10 H 2.483995 4.018613 4.769666 1.070000 0.000000 11 C 3.327561 2.591620 3.079766 1.355200 2.105120 12 H 3.641061 1.732909 2.072200 2.105120 3.052261 13 H 4.210284 3.550642 3.872194 2.105120 2.425200 14 C 3.870547 1.355200 2.105120 3.109335 4.100911 15 H 4.925447 2.105120 2.425200 3.944430 4.893417 16 H 3.450187 2.105120 3.052261 2.878332 3.735890 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.731533 2.012867 3.587267 0.000000 15 H 3.289039 2.484077 3.932138 1.070000 0.000000 16 H 2.903907 2.549600 3.771143 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 0.398271 1.200287 -0.516755 2 1 0 0.004121 1.281607 -1.508185 3 1 0 0.946943 2.087122 -0.277211 4 6 0 -0.759829 1.027256 0.483477 5 1 0 -0.365679 0.945936 1.474907 6 1 0 -1.409960 1.875188 0.426559 7 6 0 1.333974 -0.020102 -0.434835 8 1 0 1.876742 -0.337184 -1.300723 9 6 0 -1.549506 -0.249124 0.138712 10 1 0 -2.595358 -0.306616 0.357317 11 6 0 -0.919806 -1.299524 -0.441552 12 1 0 0.126046 -1.242032 -0.660157 13 1 0 -1.468478 -2.186359 -0.681096 14 6 0 1.469954 -0.692446 0.733937 15 1 0 2.120084 -1.540379 0.790855 16 1 0 0.927187 -0.375363 1.599825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463784 3.5072428 2.6269728 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 232.2807618143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724439. 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) = -231.630289179 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0010 ********************************************************************** 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72357 Alpha virt. eigenvalues -- 1.84269 1.92653 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.425646 0.384268 0.388068 0.266641 -0.044353 -0.038395 2 H 0.384268 0.493609 -0.021786 -0.043539 0.003360 -0.002195 3 H 0.388068 -0.021786 0.483725 -0.042344 -0.000335 -0.001859 4 C 0.266641 -0.043539 -0.042344 5.457195 0.381240 0.393064 5 H -0.044353 0.003360 -0.000335 0.381240 0.508323 -0.024929 6 H -0.038395 -0.002195 -0.001859 0.393064 -0.024929 0.488335 7 C 0.259669 -0.047444 -0.044040 -0.082531 -0.003725 0.003849 8 H -0.028886 -0.001425 0.000357 0.002083 -0.000030 -0.000025 9 C -0.091770 -0.000357 0.004000 0.269860 -0.048525 -0.042201 10 H 0.001996 0.000023 -0.000026 -0.031905 0.000695 -0.001576 11 C -0.004662 0.003890 -0.000135 -0.082876 -0.000422 0.002396 12 H -0.006656 0.000792 0.000307 -0.000934 0.000571 -0.000099 13 H 0.000014 -0.000065 0.000002 0.002760 -0.000073 -0.000043 14 C -0.088281 0.002975 -0.000066 -0.013562 -0.000995 0.000144 15 H 0.002580 -0.000041 -0.000058 0.000145 0.000011 -0.000001 16 H -0.001960 0.000045 0.000173 -0.003245 0.001461 0.000150 7 8 9 10 11 12 1 C 0.259669 -0.028886 -0.091770 0.001996 -0.004662 -0.006656 2 H -0.047444 -0.001425 -0.000357 0.000023 0.003890 0.000792 3 H -0.044040 0.000357 0.004000 -0.000026 -0.000135 0.000307 4 C -0.082531 0.002083 0.269860 -0.031905 -0.082876 -0.000934 5 H -0.003725 -0.000030 -0.048525 0.000695 -0.000422 0.000571 6 H 0.003849 -0.000025 -0.042201 -0.001576 0.002396 -0.000099 7 C 5.536149 0.403964 0.008518 -0.000087 -0.080427 -0.056249 8 H 0.403964 0.430630 0.000111 0.000000 -0.000632 -0.002743 9 C 0.008518 0.000111 5.309064 0.405088 0.530430 -0.060186 10 H -0.000087 0.000000 0.405088 0.446138 -0.039917 0.001947 11 C -0.080427 -0.000632 0.530430 -0.039917 5.345550 0.421334 12 H -0.056249 -0.002743 -0.060186 0.001947 0.421334 0.471453 13 H 0.001171 0.000011 -0.048824 -0.001982 0.392241 -0.018844 14 C 0.543673 -0.041346 0.004261 -0.000111 -0.069233 -0.038709 15 H -0.052855 -0.001337 -0.000050 0.000001 0.000295 0.000548 16 H -0.054962 0.001838 -0.000323 0.000011 0.000257 0.000391 13 14 15 16 1 C 0.000014 -0.088281 0.002580 -0.001960 2 H -0.000065 0.002975 -0.000041 0.000045 3 H 0.000002 -0.000066 -0.000058 0.000173 4 C 0.002760 -0.013562 0.000145 -0.003245 5 H -0.000073 -0.000995 0.000011 0.001461 6 H -0.000043 0.000144 -0.000001 0.000150 7 C 0.001171 0.543673 -0.052855 -0.054962 8 H 0.000011 -0.041346 -0.001337 0.001838 9 C -0.048824 0.004261 -0.000050 -0.000323 10 H -0.001982 -0.000111 0.000001 0.000011 11 C 0.392241 -0.069233 0.000295 0.000257 12 H -0.018844 -0.038709 0.000548 0.000391 13 H 0.473994 0.001598 -0.000010 -0.000002 14 C 0.001598 5.304459 0.396448 0.401619 15 H -0.000010 0.396448 0.457999 -0.017392 16 H -0.000002 0.401619 -0.017392 0.450238 Mulliken charges: 1 1 C -0.423919 2 H 0.227891 3 H 0.234019 4 C -0.472053 5 H 0.227727 6 H 0.223384 7 C -0.334672 8 H 0.237430 9 C -0.239097 10 H 0.219706 11 C -0.418090 12 H 0.287078 13 H 0.198052 14 C -0.402872 15 H 0.213717 16 H 0.221700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037991 4 C -0.020942 7 C -0.097242 9 C -0.019391 11 C 0.067039 14 C 0.032544 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= -1.6717 XZ= -1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= -1.6717 XZ= -1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= 0.9892 XXY= -3.3052 XXZ= -1.1144 XZZ= 3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= -0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1393 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= -7.5612 XXXZ= -11.7119 YYYX= -1.0944 YYYZ= 3.2080 ZZZX= -3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= 3.1586 ZZXY= -3.1124 N-N= 2.322807618143D+02 E-N=-1.002949382382D+03 KE= 2.313925919620D+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 0.012721348 -0.018791551 -0.000356489 2 1 -0.008650363 0.001087949 0.003358049 3 1 -0.003149431 0.006817585 -0.009388552 4 6 -0.015249182 -0.015131797 0.014520506 5 1 0.007955445 0.008293638 0.000228788 6 1 -0.000504143 0.010059951 0.002948814 7 6 0.060433332 0.019633242 -0.035912621 8 1 -0.004308837 0.000255315 -0.001654038 9 6 -0.008828865 -0.041319904 -0.026927395 10 1 0.003891048 0.003853845 0.001014922 11 6 -0.002859247 0.031920982 0.043178606 12 1 -0.003071335 -0.013558488 0.044463256 13 1 -0.000671100 -0.003085391 0.003716742 14 6 -0.046381788 0.019789160 -0.037782057 15 1 0.004709451 -0.001091438 0.000438894 16 1 0.003963666 -0.008733097 -0.001847425 ------------------------------------------------------------------- Cartesian Forces: Max 0.060433332 RMS 0.019751866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186922561 RMS 0.047686537 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=-3.10683912D-01 EMin= 2.36824008D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.28460612 RMS(Int)= 0.01433847 Iteration 2 RMS(Cart)= 0.03307312 RMS(Int)= 0.00087482 Iteration 3 RMS(Cart)= 0.00058652 RMS(Int)= 0.00085195 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00085195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00913 0.00000 0.00577 0.00577 2.02777 R2 2.02201 0.01144 0.00000 0.00723 0.00723 2.02923 R3 2.91018 0.04364 0.00000 0.03160 0.03160 2.94178 R4 2.91018 0.01084 0.00000 0.00785 0.00785 2.91802 R5 2.02201 0.00803 0.00000 0.00507 0.00507 2.02708 R6 2.02201 0.01007 0.00000 0.00636 0.00636 2.02837 R7 2.91018 0.06160 0.00000 0.04460 0.04460 2.95478 R8 2.02201 0.00344 0.00000 0.00217 0.00217 2.02418 R9 2.56096 -0.03824 0.00000 -0.01941 -0.01941 2.54155 R10 2.02201 0.00260 0.00000 0.00164 0.00164 2.02365 R11 2.56096 -0.03655 0.00000 -0.01855 -0.01855 2.54240 R12 2.02201 -0.03867 0.00000 -0.02443 -0.02443 1.99758 R13 2.02201 0.00480 0.00000 0.00303 0.00303 2.02504 R14 2.02201 0.00210 0.00000 0.00133 0.00133 2.02334 R15 2.02201 -0.00339 0.00000 -0.00214 -0.00214 2.01987 A1 1.91063 0.01531 0.00000 0.00677 0.00602 1.91665 A2 1.91063 -0.04539 0.00000 -0.03516 -0.03687 1.87376 A3 1.91063 -0.00129 0.00000 0.00963 0.00919 1.91982 A4 1.91063 -0.02049 0.00000 -0.01613 -0.01472 1.89591 A5 1.91063 -0.07397 0.00000 -0.06916 -0.06866 1.84197 A6 1.91063 0.12583 0.00000 0.10405 0.10408 2.01471 A7 1.91063 -0.05644 0.00000 -0.04235 -0.04507 1.86556 A8 1.91063 -0.04149 0.00000 -0.03397 -0.03167 1.87896 A9 1.91063 0.18692 0.00000 0.15471 0.15489 2.06552 A10 1.91063 0.02136 0.00000 0.00845 0.00639 1.91703 A11 1.91063 -0.01963 0.00000 -0.00436 -0.00567 1.90496 A12 1.91063 -0.09072 0.00000 -0.08247 -0.08144 1.82919 A13 2.09440 -0.02260 0.00000 -0.01867 -0.01873 2.07566 A14 2.09440 0.03939 0.00000 0.03203 0.03196 2.12636 A15 2.09440 -0.01680 0.00000 -0.01335 -0.01342 2.08098 A16 2.09440 -0.09231 0.00000 -0.07545 -0.07547 2.01893 A17 2.09440 0.17681 0.00000 0.14374 0.14372 2.23811 A18 2.09440 -0.08450 0.00000 -0.06829 -0.06831 2.02608 A19 2.09440 0.03360 0.00000 0.03080 0.03078 2.12518 A20 2.09440 -0.01715 0.00000 -0.01572 -0.01573 2.07867 A21 2.09440 -0.01645 0.00000 -0.01508 -0.01509 2.07930 A22 2.09440 -0.00017 0.00000 -0.00015 -0.00015 2.09424 A23 2.09440 0.00914 0.00000 0.00838 0.00838 2.10277 A24 2.09440 -0.00897 0.00000 -0.00822 -0.00823 2.08617 D1 3.14159 0.02625 0.00000 0.02214 0.02127 -3.12032 D2 -1.04720 -0.00756 0.00000 -0.01424 -0.01437 -1.06156 D3 1.04720 -0.02961 0.00000 -0.04132 -0.04139 1.00580 D4 -1.04720 0.00466 0.00000 -0.00097 -0.00147 -1.04867 D5 1.04720 -0.02915 0.00000 -0.03736 -0.03710 1.01009 D6 3.14159 -0.05120 0.00000 -0.06443 -0.06413 3.07746 D7 1.04720 -0.02143 0.00000 -0.03184 -0.03202 1.01518 D8 3.14159 -0.05524 0.00000 -0.06822 -0.06765 3.07394 D9 -1.04720 -0.07729 0.00000 -0.09530 -0.09468 -1.14188 D10 0.52360 -0.02023 0.00000 -0.02439 -0.02504 0.49855 D11 -2.61799 -0.03623 0.00000 -0.04578 -0.04641 -2.66440 D12 -1.57080 0.00711 0.00000 0.00377 0.00289 -1.56791 D13 1.57080 -0.00890 0.00000 -0.01762 -0.01847 1.55232 D14 2.61799 0.00045 0.00000 0.00216 0.00365 2.62165 D15 -0.52360 -0.01555 0.00000 -0.01923 -0.01771 -0.54131 D16 -2.61799 0.00142 0.00000 0.00271 0.00485 -2.61314 D17 0.52360 -0.00795 0.00000 -0.00982 -0.00766 0.51594 D18 1.57080 -0.03189 0.00000 -0.03749 -0.03810 1.53270 D19 -1.57080 -0.04127 0.00000 -0.05002 -0.05061 -1.62140 D20 -0.52360 0.00952 0.00000 0.00533 0.00376 -0.51984 D21 2.61799 0.00015 0.00000 -0.00720 -0.00875 2.60924 D22 3.14159 0.00764 0.00000 0.01023 0.01025 -3.13135 D23 0.00000 0.00968 0.00000 0.01284 0.01286 0.01286 D24 0.00000 -0.00836 0.00000 -0.01116 -0.01118 -0.01118 D25 3.14159 -0.00632 0.00000 -0.00855 -0.00857 3.13302 D26 0.00000 -0.00220 0.00000 -0.00254 -0.00253 -0.00253 D27 3.14159 0.00536 0.00000 0.00712 0.00714 -3.13446 D28 3.14159 -0.01157 0.00000 -0.01507 -0.01508 3.12651 D29 0.00000 -0.00402 0.00000 -0.00540 -0.00542 -0.00542 Item Value Threshold Converged? Maximum Force 0.186923 0.000450 NO RMS Force 0.047687 0.000300 NO Maximum Displacement 1.099704 0.001800 NO RMS Displacement 0.306590 0.001200 NO Predicted change in Energy=-1.237608D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313517 1.160407 1.922091 2 1 0 -3.323837 1.048023 2.265693 3 1 0 -2.248777 1.993975 1.248244 4 6 0 -1.429569 1.458623 3.168320 5 1 0 -0.425779 1.590874 2.813963 6 1 0 -1.783917 2.371492 3.607892 7 6 0 -1.897015 -0.074406 1.093738 8 1 0 -2.650397 -0.620367 0.562982 9 6 0 -1.427272 0.424844 4.341413 10 1 0 -1.261618 0.831670 5.318046 11 6 0 -1.619699 -0.905263 4.279449 12 1 0 -1.804482 -1.398690 3.363050 13 1 0 -1.593538 -1.478339 5.184567 14 6 0 -0.613945 -0.466975 1.001771 15 1 0 -0.356988 -1.322443 0.411388 16 1 0 0.154935 0.067944 1.516711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073052 0.000000 3 H 1.073824 1.756640 0.000000 4 C 1.556721 2.138125 2.155085 0.000000 5 H 2.131734 2.999004 2.436655 1.072685 0.000000 6 H 2.142225 2.434014 2.434452 1.073367 1.756196 7 C 1.544152 2.160821 2.103761 2.621559 2.810137 8 H 2.265352 2.477150 2.732338 3.549705 3.860755 9 C 2.679478 2.879918 3.564371 1.563603 2.166961 10 H 3.570304 3.690043 4.346116 2.245574 2.746898 11 C 3.210219 3.282473 4.241406 2.618915 3.131101 12 H 2.980680 3.082051 4.022435 2.888377 3.337636 13 H 4.257358 4.230398 5.289701 3.566214 4.050122 14 C 2.526639 3.352049 2.964743 3.011163 2.748488 15 H 3.503537 4.226080 3.908685 4.060225 3.776839 16 H 2.729664 3.690987 3.091844 2.678144 2.083125 6 7 8 9 10 6 H 0.000000 7 C 3.509442 0.000000 8 H 4.355857 1.071149 0.000000 9 C 2.110613 3.319233 4.106707 0.000000 10 H 2.359762 4.366862 5.162146 1.070869 0.000000 11 C 3.348892 3.303935 3.867251 1.345382 2.055199 12 H 3.778180 2.629082 3.026837 2.103511 3.015164 13 H 4.164534 4.335667 4.817896 2.088218 2.337547 14 C 4.027108 1.344930 2.088828 3.551064 4.553701 15 H 5.089098 2.096397 2.403251 4.432112 5.434505 16 H 3.665859 2.099921 3.041917 3.257254 4.127960 11 12 13 14 15 11 C 0.000000 12 H 1.057072 0.000000 13 H 1.071606 1.835420 0.000000 14 C 3.456416 2.803768 4.413416 0.000000 15 H 4.090278 3.288368 4.933214 1.070703 0.000000 16 H 3.424789 3.065828 4.347565 1.068867 1.848507 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 0.659532 1.096432 -0.491513 2 1 0 0.290582 1.267135 -1.484577 3 1 0 1.307545 1.901718 -0.200491 4 6 0 -0.569542 1.077208 0.463677 5 1 0 -0.190683 0.927821 1.456049 6 1 0 -1.048633 2.035413 0.397092 7 6 0 1.539295 -0.172332 -0.465853 8 1 0 2.065413 -0.456055 -1.354707 9 6 0 -1.707879 0.041332 0.187991 10 1 0 -2.691991 0.344086 0.482313 11 6 0 -1.608358 -1.172999 -0.382578 12 1 0 -0.682166 -1.555447 -0.719183 13 1 0 -2.493244 -1.764487 -0.506903 14 6 0 1.681166 -0.914766 0.646578 15 1 0 2.306232 -1.783981 0.633819 16 1 0 1.171658 -0.645458 1.546773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0222710 2.6451917 2.0999335 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 221.5164634696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995365 -0.002658 -0.029435 0.091512 Ang= -11.04 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=4723793. 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) = -231.676192865 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0026 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 0.005414038 -0.022937755 0.004506393 2 1 -0.008632309 -0.000109303 -0.002312961 3 1 -0.004003287 0.010868436 -0.001021206 4 6 -0.005860811 -0.022576644 0.008407782 5 1 0.009307364 0.006392766 0.004679719 6 1 0.001571861 0.010491550 -0.001631897 7 6 0.041560154 0.000218463 0.011578089 8 1 -0.004365636 0.001649143 -0.000085339 9 6 -0.009048119 -0.030246203 -0.019928392 10 1 0.002949475 0.007391193 0.000825744 11 6 0.004259776 0.044409065 0.005996617 12 1 -0.001017469 -0.006974043 -0.006523596 13 1 -0.000457117 -0.003360584 -0.000464250 14 6 -0.041491813 0.008905906 -0.002770848 15 1 0.005005703 0.000001477 -0.000670043 16 1 0.004808190 -0.004123469 -0.000585813 ------------------------------------------------------------------- Cartesian Forces: Max 0.044409065 RMS 0.013705164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034040278 RMS 0.007871663 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= -4.59D-02 DEPred=-1.24D-01 R= 3.71D-01 Trust test= 3.71D-01 RLast= 3.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.01219 0.01233 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03586 Eigenvalues --- 0.03980 0.05304 0.05411 0.09560 0.10006 Eigenvalues --- 0.13097 0.13462 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21908 0.22063 Eigenvalues --- 0.22132 0.28007 0.28504 0.28519 0.36966 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52886 Eigenvalues --- 0.53927 1.19497 RFO step: Lambda=-1.39331419D-02 EMin= 2.36821443D-03 Quartic linear search produced a step of -0.01293. Iteration 1 RMS(Cart)= 0.08897493 RMS(Int)= 0.00310367 Iteration 2 RMS(Cart)= 0.00425270 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00024304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00740 -0.00007 0.01833 0.01825 2.04603 R2 2.02923 0.00884 -0.00009 0.02186 0.02177 2.05100 R3 2.94178 -0.00489 -0.00041 -0.01893 -0.01934 2.92243 R4 2.91802 -0.00784 -0.00010 -0.02649 -0.02660 2.89143 R5 2.02708 0.00795 -0.00007 0.01980 0.01974 2.04682 R6 2.02837 0.00774 -0.00008 0.01913 0.01905 2.04742 R7 2.95478 -0.02250 -0.00058 -0.07806 -0.07863 2.87615 R8 2.02418 0.00227 -0.00003 0.00559 0.00556 2.02974 R9 2.54155 -0.03134 0.00025 -0.05397 -0.05372 2.48783 R10 2.02365 0.00402 -0.00002 0.01009 0.01007 2.03372 R11 2.54240 -0.03404 0.00024 -0.05885 -0.05861 2.48379 R12 1.99758 0.00909 0.00032 0.02539 0.02571 2.02329 R13 2.02504 0.00139 -0.00004 0.00328 0.00324 2.02828 R14 2.02334 0.00157 -0.00002 0.00388 0.00386 2.02720 R15 2.01987 0.00111 0.00003 0.00303 0.00306 2.02293 A1 1.91665 -0.00217 -0.00008 -0.04106 -0.04093 1.87573 A2 1.87376 0.00243 0.00048 0.02661 0.02700 1.90076 A3 1.91982 -0.00323 -0.00012 -0.01074 -0.01124 1.90859 A4 1.89591 -0.00421 0.00019 -0.02609 -0.02606 1.86986 A5 1.84197 0.00231 0.00089 0.02823 0.02926 1.87123 A6 2.01471 0.00448 -0.00135 0.01833 0.01676 2.03148 A7 1.86556 0.00919 0.00058 0.06751 0.06857 1.93414 A8 1.87896 0.00044 0.00041 -0.00758 -0.00703 1.87194 A9 2.06552 -0.01125 -0.00200 -0.05299 -0.05467 2.01085 A10 1.91703 -0.00548 -0.00008 -0.05247 -0.05242 1.86460 A11 1.90496 0.00077 0.00007 0.00852 0.00936 1.91432 A12 1.82919 0.00587 0.00105 0.03058 0.03122 1.86041 A13 2.07566 -0.01276 0.00024 -0.05831 -0.05843 2.01723 A14 2.12636 0.01728 -0.00041 0.06966 0.06886 2.19521 A15 2.08098 -0.00454 0.00017 -0.01234 -0.01258 2.06840 A16 2.01893 -0.00651 0.00098 -0.03048 -0.02951 1.98942 A17 2.23811 -0.00047 -0.00186 -0.01474 -0.01660 2.22151 A18 2.02608 0.00698 0.00088 0.04523 0.04611 2.07219 A19 2.12518 0.00190 -0.00040 0.00811 0.00766 2.13284 A20 2.07867 0.00222 0.00020 0.01396 0.01412 2.09278 A21 2.07930 -0.00411 0.00020 -0.02192 -0.02177 2.05753 A22 2.09424 0.00217 0.00000 0.01230 0.01230 2.10654 A23 2.10277 0.00509 -0.00011 0.02805 0.02794 2.13071 A24 2.08617 -0.00726 0.00011 -0.04036 -0.04026 2.04591 D1 -3.12032 0.00087 -0.00028 -0.03240 -0.03267 3.13020 D2 -1.06156 -0.00052 0.00019 -0.06237 -0.06223 -1.12379 D3 1.00580 0.00016 0.00054 -0.06291 -0.06183 0.94398 D4 -1.04867 -0.00264 0.00002 -0.08043 -0.08052 -1.12918 D5 1.01009 -0.00402 0.00048 -0.11039 -0.11007 0.90002 D6 3.07746 -0.00334 0.00083 -0.11093 -0.10968 2.96779 D7 1.01518 0.00014 0.00041 -0.05146 -0.05143 0.96375 D8 3.07394 -0.00125 0.00088 -0.08142 -0.08099 2.99295 D9 -1.14188 -0.00057 0.00122 -0.08197 -0.08059 -1.22247 D10 0.49855 -0.00183 0.00032 -0.01460 -0.01449 0.48406 D11 -2.66440 -0.00325 0.00060 -0.06907 -0.06818 -2.73258 D12 -1.56791 0.00109 -0.00004 0.02349 0.02340 -1.54451 D13 1.55232 -0.00033 0.00024 -0.03098 -0.03029 1.52203 D14 2.62165 0.00208 -0.00005 0.02536 0.02483 2.64648 D15 -0.54131 0.00066 0.00023 -0.02911 -0.02885 -0.57016 D16 -2.61314 0.00124 -0.00006 -0.02981 -0.02966 -2.64280 D17 0.51594 0.00126 0.00010 -0.02932 -0.02901 0.48693 D18 1.53270 -0.00347 0.00049 -0.08923 -0.08876 1.44394 D19 -1.62140 -0.00344 0.00065 -0.08874 -0.08811 -1.70952 D20 -0.51984 -0.00057 -0.00005 -0.04855 -0.04878 -0.56861 D21 2.60924 -0.00055 0.00011 -0.04805 -0.04813 2.56112 D22 -3.13135 0.00178 -0.00013 0.05217 0.05239 -3.07895 D23 0.01286 0.00195 -0.00017 0.05615 0.05634 0.06919 D24 -0.01118 0.00026 0.00014 -0.00300 -0.00322 -0.01440 D25 3.13302 0.00043 0.00011 0.00097 0.00072 3.13375 D26 -0.00253 0.00069 0.00003 0.01659 0.01662 0.01410 D27 -3.13446 -0.00005 -0.00009 -0.00184 -0.00194 -3.13639 D28 3.12651 0.00064 0.00020 0.01663 0.01682 -3.13985 D29 -0.00542 -0.00010 0.00007 -0.00181 -0.00174 -0.00716 Item Value Threshold Converged? Maximum Force 0.034040 0.000450 NO RMS Force 0.007872 0.000300 NO Maximum Displacement 0.266498 0.001800 NO RMS Displacement 0.088852 0.001200 NO Predicted change in Energy=-8.234396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291697 1.088225 1.980852 2 1 0 -3.305357 0.920102 2.322165 3 1 0 -2.307058 1.955840 1.328949 4 6 0 -1.406617 1.447709 3.197002 5 1 0 -0.380524 1.611577 2.891307 6 1 0 -1.770344 2.388642 3.592232 7 6 0 -1.836438 -0.104180 1.137024 8 1 0 -2.618073 -0.639530 0.630935 9 6 0 -1.446220 0.449580 4.345319 10 1 0 -1.260107 0.886281 5.311162 11 6 0 -1.689118 -0.840023 4.271281 12 1 0 -1.879916 -1.332140 3.339741 13 1 0 -1.692268 -1.436110 5.163852 14 6 0 -0.588259 -0.464673 0.924252 15 1 0 -0.358618 -1.283501 0.270364 16 1 0 0.235198 0.033570 1.392881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082712 0.000000 3 H 1.085343 1.748094 0.000000 4 C 1.546485 2.156136 2.135091 0.000000 5 H 2.180690 3.058873 2.504199 1.083129 0.000000 6 H 2.135284 2.475065 2.365974 1.083449 1.739749 7 C 1.530078 2.147425 2.121792 2.614693 2.853248 8 H 2.216740 2.401056 2.705532 3.522626 3.896587 9 C 2.591024 2.787640 3.479706 1.521992 2.144783 10 H 3.492266 3.621919 4.254184 2.192336 2.674961 11 C 3.054064 3.083719 4.105608 2.543147 3.102755 12 H 2.806121 2.853057 3.877699 2.823463 3.333878 13 H 4.106467 4.028520 5.156527 3.502356 4.021632 14 C 2.535665 3.354754 2.996153 3.080958 2.867625 15 H 3.505375 4.212958 3.925602 4.137997 3.905291 16 H 2.800573 3.766303 3.187833 2.819610 2.261527 6 7 8 9 10 6 H 0.000000 7 C 3.499512 0.000000 8 H 4.319462 1.074094 0.000000 9 C 2.105269 3.279037 4.044261 0.000000 10 H 2.339263 4.328580 5.106534 1.076196 0.000000 11 C 3.300300 3.222846 3.762349 1.314365 2.060468 12 H 3.730949 2.522249 2.891749 2.091364 3.031840 13 H 4.135796 4.243839 4.694570 2.070353 2.366847 14 C 4.081280 1.316502 2.058337 3.643577 4.639120 15 H 5.149021 2.079868 2.376940 4.559792 5.561500 16 H 3.795486 2.091917 3.028990 3.423028 4.279717 11 12 13 14 15 11 C 0.000000 12 H 1.070677 0.000000 13 H 1.073318 1.836682 0.000000 14 C 3.543357 2.873233 4.487397 0.000000 15 H 4.239604 3.426046 5.074262 1.072746 0.000000 16 H 3.570902 3.182631 4.482779 1.070486 1.829573 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 0.521274 1.047072 -0.540816 2 1 0 0.120646 1.109409 -1.544746 3 1 0 1.087848 1.954791 -0.359132 4 6 0 -0.651793 1.032799 0.466818 5 1 0 -0.285193 0.959318 1.483368 6 1 0 -1.158131 1.987072 0.384084 7 6 0 1.503030 -0.123614 -0.458421 8 1 0 1.995085 -0.381770 -1.377613 9 6 0 -1.703467 -0.039899 0.222353 10 1 0 -2.688289 0.226909 0.564607 11 6 0 -1.530252 -1.207732 -0.355330 12 1 0 -0.574767 -1.530264 -0.715011 13 1 0 -2.362074 -1.876034 -0.471338 14 6 0 1.842330 -0.767814 0.638420 15 1 0 2.584087 -1.542314 0.611372 16 1 0 1.394053 -0.551990 1.586264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2664197 2.6032036 2.1301288 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 223.2255958723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 0.013505 -0.011885 -0.032609 Ang= 4.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723864. 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) = -231.683852774 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.005575474 -0.004820441 -0.002124072 2 1 -0.000007644 -0.000239122 0.000781036 3 1 -0.002896954 0.000808492 -0.001761564 4 6 -0.006103341 -0.005851818 0.003546083 5 1 0.001291474 0.000479547 -0.000930822 6 1 0.000876468 0.002965002 -0.001375870 7 6 0.002186287 0.007021704 0.000391157 8 1 -0.002480239 0.000023408 0.000149510 9 6 0.000743265 0.003895824 -0.001954439 10 1 0.001889531 -0.000267927 0.000428412 11 6 -0.001234433 0.000268925 0.001537914 12 1 0.000092338 -0.001244584 0.002123014 13 1 -0.000759218 -0.002391355 -0.001033812 14 6 -0.003847697 0.000125366 -0.000134780 15 1 0.002063865 -0.000228527 0.000280741 16 1 0.002610823 -0.000544495 0.000077492 ------------------------------------------------------------------- Cartesian Forces: Max 0.007021704 RMS 0.002489401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005737390 RMS 0.001738749 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= -7.66D-03 DEPred=-8.23D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1151D+00 Trust test= 9.30D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00284 0.01265 0.01308 Eigenvalues --- 0.02679 0.02681 0.02684 0.02697 0.03594 Eigenvalues --- 0.04116 0.05265 0.05368 0.09723 0.09777 Eigenvalues --- 0.13079 0.13701 0.14784 0.15980 0.16000 Eigenvalues --- 0.16000 0.16069 0.16230 0.21564 0.22018 Eigenvalues --- 0.22646 0.26834 0.28457 0.29008 0.36351 Eigenvalues --- 0.36994 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.53621 Eigenvalues --- 0.55190 1.19176 RFO step: Lambda=-2.63886249D-03 EMin= 2.33383561D-03 Quartic linear search produced a step of 0.06102. Iteration 1 RMS(Cart)= 0.13288653 RMS(Int)= 0.00880124 Iteration 2 RMS(Cart)= 0.01261705 RMS(Int)= 0.00013463 Iteration 3 RMS(Cart)= 0.00006788 RMS(Int)= 0.00012497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04603 0.00029 0.00111 -0.00025 0.00087 2.04690 R2 2.05100 0.00175 0.00133 0.00357 0.00490 2.05590 R3 2.92243 -0.00049 -0.00118 -0.01112 -0.01230 2.91013 R4 2.89143 -0.00525 -0.00162 -0.02218 -0.02380 2.86763 R5 2.04682 0.00156 0.00120 0.00356 0.00477 2.05158 R6 2.04742 0.00178 0.00116 0.00382 0.00499 2.05241 R7 2.87615 0.00064 -0.00480 -0.01206 -0.01686 2.85929 R8 2.02974 0.00172 0.00034 0.00443 0.00477 2.03452 R9 2.48783 0.00093 -0.00328 0.00530 0.00202 2.48985 R10 2.03372 0.00060 0.00061 0.00152 0.00214 2.03585 R11 2.48379 0.00351 -0.00358 0.01000 0.00643 2.49022 R12 2.02329 -0.00129 0.00157 0.00351 0.00508 2.02837 R13 2.02828 0.00047 0.00020 0.00061 0.00080 2.02908 R14 2.02720 0.00045 0.00024 0.00100 0.00124 2.02844 R15 2.02293 0.00179 0.00019 0.00570 0.00589 2.02882 A1 1.87573 -0.00055 -0.00250 -0.01031 -0.01282 1.86291 A2 1.90076 -0.00139 0.00165 0.00091 0.00243 1.90319 A3 1.90859 0.00100 -0.00069 0.00144 0.00064 1.90922 A4 1.86986 0.00177 -0.00159 0.02233 0.02082 1.89067 A5 1.87123 -0.00210 0.00179 0.00998 0.01191 1.88314 A6 2.03148 0.00115 0.00102 -0.02336 -0.02235 2.00913 A7 1.93414 -0.00328 0.00418 -0.01396 -0.00997 1.92417 A8 1.87194 -0.00099 -0.00043 0.01323 0.01290 1.88484 A9 2.01085 0.00574 -0.00334 -0.01653 -0.02000 1.99085 A10 1.86460 0.00008 -0.00320 -0.01351 -0.01667 1.84794 A11 1.91432 -0.00056 0.00057 -0.00249 -0.00221 1.91211 A12 1.86041 -0.00128 0.00190 0.03575 0.03769 1.89810 A13 2.01723 -0.00243 -0.00357 -0.00938 -0.01337 2.00386 A14 2.19521 0.00129 0.00420 -0.00084 0.00295 2.19816 A15 2.06840 0.00116 -0.00077 0.01377 0.01258 2.08098 A16 1.98942 -0.00151 -0.00180 0.01503 0.01319 2.00261 A17 2.22151 0.00347 -0.00101 -0.02636 -0.02741 2.19410 A18 2.07219 -0.00196 0.00281 0.01149 0.01427 2.08646 A19 2.13284 0.00102 0.00047 -0.00310 -0.00264 2.13020 A20 2.09278 0.00219 0.00086 0.01966 0.02051 2.11330 A21 2.05753 -0.00321 -0.00133 -0.01658 -0.01791 2.03962 A22 2.10654 0.00142 0.00075 0.00957 0.01030 2.11684 A23 2.13071 0.00127 0.00171 0.00619 0.00787 2.13858 A24 2.04591 -0.00270 -0.00246 -0.01584 -0.01832 2.02759 D1 3.13020 0.00037 -0.00199 -0.12527 -0.12718 3.00302 D2 -1.12379 -0.00185 -0.00380 -0.14124 -0.14505 -1.26883 D3 0.94398 -0.00067 -0.00377 -0.09688 -0.10069 0.84328 D4 -1.12918 -0.00004 -0.00491 -0.12505 -0.12984 -1.25902 D5 0.90002 -0.00227 -0.00672 -0.14102 -0.14771 0.75231 D6 2.96779 -0.00108 -0.00669 -0.09665 -0.10336 2.86443 D7 0.96375 -0.00068 -0.00314 -0.11043 -0.11355 0.85020 D8 2.99295 -0.00290 -0.00494 -0.12641 -0.13142 2.86153 D9 -1.22247 -0.00172 -0.00492 -0.08204 -0.08707 -1.30954 D10 0.48406 -0.00045 -0.00088 0.06574 0.06496 0.54902 D11 -2.73258 0.00000 -0.00416 0.12296 0.11864 -2.61394 D12 -1.54451 0.00082 0.00143 0.07172 0.07329 -1.47122 D13 1.52203 0.00127 -0.00185 0.12895 0.12697 1.64900 D14 2.64648 -0.00062 0.00152 0.05048 0.05215 2.69863 D15 -0.57016 -0.00017 -0.00176 0.10770 0.10584 -0.46432 D16 -2.64280 -0.00164 -0.00181 -0.19019 -0.19194 -2.83474 D17 0.48693 -0.00163 -0.00177 -0.17405 -0.17577 0.31116 D18 1.44394 -0.00121 -0.00542 -0.15628 -0.16171 1.28222 D19 -1.70952 -0.00121 -0.00538 -0.14015 -0.14555 -1.85506 D20 -0.56861 -0.00034 -0.00298 -0.15838 -0.16139 -0.73000 D21 2.56112 -0.00033 -0.00294 -0.14224 -0.14522 2.41589 D22 -3.07895 -0.00038 0.00320 -0.03641 -0.03340 -3.11235 D23 0.06919 0.00006 0.00344 -0.02261 -0.01937 0.04983 D24 -0.01440 -0.00005 -0.00020 0.02142 0.02141 0.00702 D25 3.13375 0.00039 0.00004 0.03521 0.03545 -3.11399 D26 0.01410 0.00006 0.00101 0.00060 0.00161 0.01571 D27 -3.13639 0.00018 -0.00012 -0.00236 -0.00249 -3.13888 D28 -3.13985 0.00007 0.00103 0.01742 0.01846 -3.12139 D29 -0.00716 0.00019 -0.00011 0.01446 0.01436 0.00721 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.593292 0.001800 NO RMS Displacement 0.132526 0.001200 NO Predicted change in Energy=-1.839018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315157 1.031413 2.007780 2 1 0 -3.286299 0.760292 2.403552 3 1 0 -2.466738 1.904288 1.376344 4 6 0 -1.391385 1.431346 3.173208 5 1 0 -0.375751 1.571993 2.816354 6 1 0 -1.714531 2.401268 3.539830 7 6 0 -1.796271 -0.093586 1.131487 8 1 0 -2.558387 -0.654895 0.618435 9 6 0 -1.392078 0.450833 4.325585 10 1 0 -1.002079 0.841898 5.250574 11 6 0 -1.814909 -0.796197 4.274249 12 1 0 -2.193873 -1.232387 3.369682 13 1 0 -1.783470 -1.428360 5.141605 14 6 0 -0.530223 -0.405601 0.942374 15 1 0 -0.245156 -1.203065 0.282844 16 1 0 0.270892 0.102129 1.445414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083171 0.000000 3 H 1.087934 1.742287 0.000000 4 C 1.539975 2.152530 2.146806 0.000000 5 H 2.169634 3.049681 2.560522 1.085651 0.000000 6 H 2.141129 2.540549 2.343816 1.086087 1.733046 7 C 1.517483 2.137157 2.121552 2.580306 2.762392 8 H 2.198425 2.391495 2.670626 3.498737 3.814941 9 C 2.561516 2.716256 3.459110 1.513069 2.137217 10 H 3.503684 3.651007 4.275927 2.194187 2.617394 11 C 2.954198 2.843792 4.014393 2.520637 3.131287 12 H 2.644670 2.469326 3.726471 2.788918 3.387667 13 H 4.019207 3.813873 5.074503 3.493742 4.048528 14 C 2.527071 3.330210 3.045325 3.015393 2.728834 15 H 3.500457 4.195321 3.973262 4.075312 3.759876 16 H 2.804901 3.742301 3.278287 2.741397 2.111427 6 7 8 9 10 6 H 0.000000 7 C 3.468587 0.000000 8 H 4.311238 1.076620 0.000000 9 C 2.127341 3.265276 4.040528 0.000000 10 H 2.421955 4.297994 5.110694 1.077328 0.000000 11 C 3.282260 3.220398 3.733323 1.317766 2.072983 12 H 3.669083 2.542533 2.834736 2.095198 3.043154 13 H 4.151684 4.226444 4.653795 2.085772 2.403438 14 C 4.003483 1.317572 2.068945 3.594772 4.509932 15 H 5.075257 2.087366 2.400864 4.516034 5.425232 16 H 3.689786 2.100005 3.043321 3.344017 4.080068 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.073743 1.829356 0.000000 14 C 3.592266 3.056653 4.500022 0.000000 15 H 4.308246 3.650607 5.101444 1.073402 0.000000 16 H 3.627653 3.399825 4.497180 1.073603 1.822473 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 0.488745 0.971538 -0.620972 2 1 0 0.021274 0.892725 -1.594892 3 1 0 1.030721 1.914787 -0.609006 4 6 0 -0.607247 1.029050 0.459314 5 1 0 -0.163603 0.967421 1.448264 6 1 0 -1.079969 2.005408 0.406005 7 6 0 1.498749 -0.148741 -0.454780 8 1 0 1.976518 -0.465205 -1.366206 9 6 0 -1.672513 -0.035711 0.314857 10 1 0 -2.582314 0.160165 0.857565 11 6 0 -1.564596 -1.140386 -0.395461 12 1 0 -0.670375 -1.384533 -0.936642 13 1 0 -2.371615 -1.846700 -0.448043 14 6 0 1.836808 -0.722997 0.681856 15 1 0 2.582593 -1.494225 0.716567 16 1 0 1.377095 -0.466361 1.617499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3691229 2.5821409 2.2054789 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 224.3612759517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.013490 -0.007734 0.004311 Ang= 1.85 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=4723837. 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) = -231.685321152 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.002660348 0.001235896 -0.002612680 2 1 -0.000224464 0.000018906 0.000658570 3 1 -0.000762844 -0.000438511 -0.000503351 4 6 -0.002888822 0.001410370 -0.000079781 5 1 -0.000257298 0.000446071 0.000483990 6 1 -0.000268083 -0.000429768 0.001437275 7 6 0.002373080 -0.000240655 -0.000606831 8 1 0.000585379 0.000697351 -0.001736810 9 6 0.000832618 -0.002048843 0.000193338 10 1 0.000304471 -0.001095532 -0.000359129 11 6 -0.000343378 0.002238516 0.002062096 12 1 0.000663886 -0.000150977 0.002895521 13 1 -0.000155772 -0.000366249 -0.000413347 14 6 -0.002348474 -0.000634503 -0.000021282 15 1 0.000137536 0.000097744 -0.000033776 16 1 -0.000308183 -0.000739815 -0.001363800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002895521 RMS 0.001236318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503212 RMS 0.002558775 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 3 4 DE= -1.47D-03 DEPred=-1.84D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8042D+00 Trust test= 7.98D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00927 0.01263 0.01304 Eigenvalues --- 0.02660 0.02682 0.02697 0.02722 0.03525 Eigenvalues --- 0.03742 0.05294 0.05477 0.09539 0.09649 Eigenvalues --- 0.12840 0.13344 0.13784 0.15999 0.16000 Eigenvalues --- 0.16063 0.16109 0.16155 0.21344 0.22102 Eigenvalues --- 0.22961 0.27008 0.28444 0.29386 0.36166 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37462 0.53693 Eigenvalues --- 0.56161 1.20819 RFO step: Lambda=-2.64104374D-03 EMin= 1.32576817D-03 Quartic linear search produced a step of -0.00496. Iteration 1 RMS(Cart)= 0.12883302 RMS(Int)= 0.00921052 Iteration 2 RMS(Cart)= 0.01582149 RMS(Int)= 0.00027486 Iteration 3 RMS(Cart)= 0.00017702 RMS(Int)= 0.00025461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04690 0.00044 0.00000 0.00650 0.00649 2.05339 R2 2.05590 0.00005 -0.00002 0.01113 0.01111 2.06700 R3 2.91013 0.00344 0.00006 0.00303 0.00309 2.91322 R4 2.86763 0.00293 0.00012 -0.01961 -0.01949 2.84814 R5 2.05158 -0.00034 -0.00002 0.00914 0.00912 2.06070 R6 2.05241 0.00018 -0.00002 0.01083 0.01080 2.06321 R7 2.85929 0.00426 0.00008 -0.00431 -0.00422 2.85506 R8 2.03452 0.00005 -0.00002 0.00693 0.00690 2.04142 R9 2.48985 -0.00191 -0.00001 -0.01543 -0.01544 2.47441 R10 2.03585 -0.00060 -0.00001 0.00313 0.00312 2.03898 R11 2.49022 -0.00186 -0.00003 -0.01088 -0.01091 2.47931 R12 2.02837 -0.00261 -0.00003 -0.00441 -0.00443 2.02394 R13 2.02908 -0.00012 0.00000 0.00213 0.00212 2.03120 R14 2.02844 -0.00002 -0.00001 0.00235 0.00234 2.03078 R15 2.02882 -0.00122 -0.00003 0.00366 0.00363 2.03245 A1 1.86291 0.00081 0.00006 -0.01807 -0.01803 1.84487 A2 1.90319 -0.00261 -0.00001 -0.01776 -0.01759 1.88560 A3 1.90922 -0.00167 0.00000 -0.01066 -0.01053 1.89869 A4 1.89067 -0.00143 -0.00010 0.01511 0.01473 1.90541 A5 1.88314 -0.00319 -0.00006 -0.00741 -0.00813 1.87501 A6 2.00913 0.00767 0.00011 0.03537 0.03527 2.04440 A7 1.92417 -0.00341 0.00005 -0.03022 -0.02984 1.89433 A8 1.88484 -0.00152 -0.00006 0.00701 0.00590 1.89075 A9 1.99085 0.01050 0.00010 0.05134 0.05103 2.04188 A10 1.84794 0.00132 0.00008 -0.01945 -0.01945 1.82848 A11 1.91211 -0.00269 0.00001 -0.02028 -0.01976 1.89235 A12 1.89810 -0.00485 -0.00019 0.00747 0.00622 1.90432 A13 2.00386 -0.00156 0.00007 -0.03343 -0.03353 1.97033 A14 2.19816 0.00462 -0.00001 0.03854 0.03836 2.23652 A15 2.08098 -0.00307 -0.00006 -0.00448 -0.00471 2.07627 A16 2.00261 -0.00307 -0.00007 -0.02116 -0.02126 1.98135 A17 2.19410 0.00767 0.00014 0.03584 0.03594 2.23004 A18 2.08646 -0.00460 -0.00007 -0.01474 -0.01484 2.07162 A19 2.13020 0.00154 0.00001 0.01309 0.01308 2.14328 A20 2.11330 -0.00021 -0.00010 0.01974 0.01962 2.13292 A21 2.03962 -0.00134 0.00009 -0.03296 -0.03289 2.00673 A22 2.11684 -0.00039 -0.00005 0.01120 0.01115 2.12799 A23 2.13858 0.00108 -0.00004 0.02000 0.01996 2.15854 A24 2.02759 -0.00068 0.00009 -0.03118 -0.03109 1.99650 D1 3.00302 0.00135 0.00063 0.06243 0.06291 3.06593 D2 -1.26883 0.00025 0.00072 0.02708 0.02764 -1.24119 D3 0.84328 -0.00021 0.00050 0.07485 0.07563 0.91891 D4 -1.25902 0.00014 0.00064 0.03973 0.04004 -1.21898 D5 0.75231 -0.00096 0.00073 0.00438 0.00477 0.75708 D6 2.86443 -0.00143 0.00051 0.05215 0.05276 2.91718 D7 0.85020 0.00008 0.00056 0.06497 0.06559 0.91580 D8 2.86153 -0.00102 0.00065 0.02962 0.03032 2.89185 D9 -1.30954 -0.00149 0.00043 0.07738 0.07831 -1.23123 D10 0.54902 -0.00012 -0.00032 0.16982 0.16966 0.71868 D11 -2.61394 -0.00090 -0.00059 0.20406 0.20345 -2.41048 D12 -1.47122 0.00155 -0.00036 0.20090 0.20054 -1.27069 D13 1.64900 0.00077 -0.00063 0.23514 0.23433 1.88334 D14 2.69863 0.00069 -0.00026 0.16362 0.16347 2.86210 D15 -0.46432 -0.00009 -0.00052 0.19787 0.19727 -0.26706 D16 -2.83474 -0.00071 0.00095 -0.17719 -0.17647 -3.01121 D17 0.31116 -0.00105 0.00087 -0.16129 -0.16067 0.15049 D18 1.28222 -0.00181 0.00080 -0.15913 -0.15829 1.12393 D19 -1.85506 -0.00214 0.00072 -0.14323 -0.14248 -1.99755 D20 -0.73000 0.00077 0.00080 -0.12905 -0.12803 -0.85804 D21 2.41589 0.00043 0.00072 -0.11315 -0.11223 2.30367 D22 -3.11235 0.00048 0.00017 -0.01778 -0.01774 -3.13009 D23 0.04983 -0.00006 0.00010 -0.01851 -0.01854 0.03128 D24 0.00702 -0.00030 -0.00011 0.01755 0.01757 0.02459 D25 -3.11399 -0.00084 -0.00018 0.01682 0.01677 -3.09722 D26 0.01571 0.00014 -0.00001 0.00816 0.00815 0.02386 D27 -3.13888 0.00012 0.00001 -0.00438 -0.00437 3.13993 D28 -3.12139 -0.00022 -0.00009 0.02476 0.02468 -3.09671 D29 0.00721 -0.00023 -0.00007 0.01222 0.01216 0.01936 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.473325 0.001800 NO RMS Displacement 0.134689 0.001200 NO Predicted change in Energy=-1.864183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321058 1.051198 1.966915 2 1 0 -3.295904 0.738717 2.331262 3 1 0 -2.505023 1.935852 1.350499 4 6 0 -1.462640 1.451307 3.183302 5 1 0 -0.458018 1.692427 2.834391 6 1 0 -1.850856 2.389907 3.583739 7 6 0 -1.773575 -0.023179 1.062739 8 1 0 -2.523031 -0.443703 0.408168 9 6 0 -1.350022 0.444403 4.304052 10 1 0 -0.845886 0.827207 5.177840 11 6 0 -1.766576 -0.799683 4.311529 12 1 0 -2.238076 -1.258753 3.466525 13 1 0 -1.637610 -1.441899 5.163741 14 6 0 -0.549159 -0.483345 1.002852 15 1 0 -0.263891 -1.250741 0.306733 16 1 0 0.245910 -0.148344 1.645032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.093812 1.737964 0.000000 4 C 1.541612 2.143505 2.163449 0.000000 5 H 2.152814 3.035835 2.539965 1.090477 0.000000 6 H 2.151128 2.526517 2.370962 1.091802 1.728583 7 C 1.507169 2.122998 2.110835 2.601457 2.795129 8 H 2.169151 2.386156 2.559413 3.523757 3.835869 9 C 2.602560 2.786571 3.504557 1.510834 2.124414 10 H 3.540670 3.756784 4.316291 2.179007 2.528003 11 C 3.038162 2.937171 4.098311 2.536185 3.178816 12 H 2.755284 2.529369 3.841136 2.833009 3.503948 13 H 4.111244 3.940554 5.167438 3.510469 4.079375 14 C 2.534535 3.286748 3.130299 3.054781 2.845492 15 H 3.505291 4.153283 4.033174 4.124647 3.884453 16 H 2.851637 3.715135 3.463849 2.800768 2.301853 6 7 8 9 10 6 H 0.000000 7 C 3.490616 0.000000 8 H 4.308760 1.080272 0.000000 9 C 2.134168 3.302141 4.164444 0.000000 10 H 2.448093 4.303233 5.213233 1.078980 0.000000 11 C 3.272655 3.340306 3.991888 1.311992 2.060324 12 H 3.671021 2.742369 3.177901 2.095430 3.036119 13 H 4.150256 4.341597 4.939214 2.092823 2.403303 14 C 4.075655 1.309402 2.061891 3.521365 4.385899 15 H 5.148936 2.087486 2.401107 4.475684 5.327689 16 H 3.820698 2.105481 3.046983 3.157330 3.824193 11 12 13 14 15 11 C 0.000000 12 H 1.071022 0.000000 13 H 1.074867 1.809597 0.000000 14 C 3.539706 3.085997 4.406421 0.000000 15 H 4.301151 3.725822 5.051155 1.074643 0.000000 16 H 3.403608 3.274298 4.195502 1.075525 1.807269 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 0.563245 1.034627 -0.518673 2 1 0 0.157404 1.020374 -1.526545 3 1 0 1.105823 1.980359 -0.431351 4 6 0 -0.618195 1.035457 0.471662 5 1 0 -0.221005 0.971542 1.485218 6 1 0 -1.105008 2.011590 0.424634 7 6 0 1.571099 -0.078048 -0.385469 8 1 0 2.201702 -0.180338 -1.256597 9 6 0 -1.659412 -0.045405 0.297810 10 1 0 -2.521847 0.081161 0.933723 11 6 0 -1.611126 -1.087192 -0.498225 12 1 0 -0.770117 -1.298594 -1.126795 13 1 0 -2.408259 -1.806418 -0.549519 14 6 0 1.741775 -0.898455 0.620679 15 1 0 2.504787 -1.655173 0.613781 16 1 0 1.132211 -0.890411 1.506750 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2482411 2.5982075 2.1522769 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 223.5408769706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998836 -0.044613 0.013638 0.012278 Ang= -5.53 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=4723821. 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) = -231.686102945 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.005378918 0.003717959 0.004958674 2 1 -0.000120853 -0.000816603 -0.000878509 3 1 0.001859915 -0.001889157 0.003533667 4 6 0.006567271 0.006506268 -0.008064973 5 1 -0.000757990 -0.000416475 0.001506430 6 1 -0.000937009 -0.004739716 0.000563351 7 6 -0.009789044 -0.003774519 -0.001510392 8 1 0.003234216 0.001452755 -0.001567088 9 6 0.003037549 0.004461202 0.003424015 10 1 -0.001391193 -0.000188185 -0.000471402 11 6 -0.003492907 -0.007112724 -0.001080402 12 1 -0.001100945 0.001381715 -0.001140285 13 1 0.001254164 0.002588199 0.000697394 14 6 0.012555205 -0.003204044 0.000584383 15 1 -0.002453512 0.000421913 -0.000648888 16 1 -0.003085950 0.001611411 0.000094022 ------------------------------------------------------------------- Cartesian Forces: Max 0.012555205 RMS 0.003818940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006970469 RMS 0.001993583 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.82D-04 DEPred=-1.86D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00238 0.00996 0.01283 0.01457 Eigenvalues --- 0.02682 0.02690 0.02695 0.02712 0.03451 Eigenvalues --- 0.05172 0.05225 0.05574 0.09952 0.10114 Eigenvalues --- 0.13319 0.13882 0.15504 0.15982 0.16000 Eigenvalues --- 0.16044 0.16093 0.16444 0.21698 0.21991 Eigenvalues --- 0.23396 0.26899 0.28628 0.29167 0.36680 Eigenvalues --- 0.37016 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37375 0.37624 0.54048 Eigenvalues --- 0.57918 1.09402 RFO step: Lambda=-1.64826339D-03 EMin= 1.42423801D-03 Quartic linear search produced a step of -0.29217. Iteration 1 RMS(Cart)= 0.07573890 RMS(Int)= 0.00304035 Iteration 2 RMS(Cart)= 0.00413485 RMS(Int)= 0.00012576 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00012560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00005 -0.00190 0.00113 -0.00076 2.05263 R2 2.06700 -0.00383 -0.00325 -0.00436 -0.00760 2.05940 R3 2.91322 -0.00119 -0.00090 -0.00085 -0.00176 2.91147 R4 2.84814 0.00449 0.00569 0.00769 0.01338 2.86152 R5 2.06070 -0.00127 -0.00266 -0.00102 -0.00368 2.05702 R6 2.06321 -0.00353 -0.00316 -0.00370 -0.00686 2.05635 R7 2.85506 0.00018 0.00123 0.00023 0.00146 2.85652 R8 2.04142 -0.00186 -0.00202 -0.00153 -0.00355 2.03787 R9 2.47441 0.00697 0.00451 0.00522 0.00973 2.48414 R10 2.03898 -0.00110 -0.00091 -0.00188 -0.00279 2.03619 R11 2.47931 0.00403 0.00319 0.00314 0.00633 2.48564 R12 2.02394 0.00079 0.00129 0.00016 0.00146 2.02540 R13 2.03120 -0.00084 -0.00062 -0.00132 -0.00194 2.02926 R14 2.03078 -0.00053 -0.00068 -0.00049 -0.00118 2.02960 R15 2.03245 -0.00172 -0.00106 -0.00283 -0.00390 2.02855 A1 1.84487 0.00014 0.00527 -0.00161 0.00375 1.84862 A2 1.88560 0.00253 0.00514 0.01177 0.01691 1.90251 A3 1.89869 -0.00001 0.00308 -0.00064 0.00241 1.90110 A4 1.90541 -0.00215 -0.00430 -0.01291 -0.01718 1.88823 A5 1.87501 0.00171 0.00237 0.00125 0.00364 1.87865 A6 2.04440 -0.00204 -0.01030 0.00168 -0.00865 2.03575 A7 1.89433 0.00173 0.00872 0.00830 0.01694 1.91127 A8 1.89075 0.00090 -0.00173 0.00066 -0.00108 1.88967 A9 2.04188 -0.00238 -0.01491 0.00159 -0.01333 2.02855 A10 1.82848 0.00048 0.00568 0.00531 0.01101 1.83949 A11 1.89235 0.00093 0.00577 0.00040 0.00612 1.89847 A12 1.90432 -0.00135 -0.00182 -0.01563 -0.01731 1.88701 A13 1.97033 0.00398 0.00980 0.00554 0.01483 1.98516 A14 2.23652 -0.00398 -0.01121 0.00166 -0.01004 2.22648 A15 2.07627 0.00001 0.00138 -0.00666 -0.00577 2.07050 A16 1.98135 0.00119 0.00621 0.00413 0.01017 1.99152 A17 2.23004 -0.00217 -0.01050 -0.00323 -0.01391 2.21613 A18 2.07162 0.00099 0.00434 -0.00036 0.00379 2.07542 A19 2.14328 -0.00032 -0.00382 0.00091 -0.00293 2.14035 A20 2.13292 -0.00271 -0.00573 -0.00335 -0.00909 2.12383 A21 2.00673 0.00305 0.00961 0.00259 0.01219 2.01893 A22 2.12799 -0.00136 -0.00326 -0.00321 -0.00650 2.12149 A23 2.15854 -0.00237 -0.00583 -0.00268 -0.00855 2.14999 A24 1.99650 0.00374 0.00908 0.00615 0.01520 2.01170 D1 3.06593 -0.00061 -0.01838 -0.00654 -0.02489 3.04104 D2 -1.24119 0.00128 -0.00808 0.00419 -0.00380 -1.24500 D3 0.91891 -0.00154 -0.02210 -0.01509 -0.03722 0.88169 D4 -1.21898 -0.00021 -0.01170 -0.00886 -0.02058 -1.23955 D5 0.75708 0.00168 -0.00139 0.00187 0.00051 0.75759 D6 2.91718 -0.00114 -0.01541 -0.01741 -0.03290 2.88428 D7 0.91580 -0.00120 -0.01916 -0.01661 -0.03578 0.88001 D8 2.89185 0.00069 -0.00886 -0.00589 -0.01470 2.87716 D9 -1.23123 -0.00213 -0.02288 -0.02516 -0.04811 -1.27934 D10 0.71868 0.00091 -0.04957 0.19462 0.14514 0.86381 D11 -2.41048 -0.00041 -0.05944 0.14179 0.08224 -2.32825 D12 -1.27069 -0.00012 -0.05859 0.19617 0.13767 -1.13301 D13 1.88334 -0.00144 -0.06847 0.14333 0.07477 1.95811 D14 2.86210 0.00279 -0.04776 0.21112 0.16346 3.02557 D15 -0.26706 0.00147 -0.05764 0.15829 0.10056 -0.16649 D16 -3.01121 0.00097 0.05156 -0.11697 -0.06542 -3.07663 D17 0.15049 0.00008 0.04694 -0.14949 -0.10260 0.04790 D18 1.12393 -0.00037 0.04625 -0.12957 -0.08334 1.04060 D19 -1.99755 -0.00126 0.04163 -0.16209 -0.12051 -2.11806 D20 -0.85804 -0.00073 0.03741 -0.12798 -0.09050 -0.94853 D21 2.30367 -0.00162 0.03279 -0.16051 -0.12767 2.17599 D22 -3.13009 0.00082 0.00518 0.03186 0.03690 -3.09320 D23 0.03128 0.00043 0.00542 0.01563 0.02090 0.05218 D24 0.02459 -0.00059 -0.00513 -0.02384 -0.02883 -0.00424 D25 -3.09722 -0.00098 -0.00490 -0.04008 -0.04483 3.14114 D26 0.02386 -0.00037 -0.00238 0.00707 0.00466 0.02852 D27 3.13993 0.00036 0.00128 0.01466 0.01591 -3.12734 D28 -3.09671 -0.00130 -0.00721 -0.02697 -0.03415 -3.13087 D29 0.01936 -0.00057 -0.00355 -0.01938 -0.02291 -0.00354 Item Value Threshold Converged? Maximum Force 0.006970 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.269102 0.001800 NO RMS Displacement 0.075959 0.001200 NO Predicted change in Energy=-1.216587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339273 1.013334 1.981937 2 1 0 -3.289703 0.653265 2.365177 3 1 0 -2.571449 1.899398 1.391492 4 6 0 -1.451464 1.443171 3.165465 5 1 0 -0.461405 1.709035 2.799415 6 1 0 -1.860899 2.360643 3.583470 7 6 0 -1.762964 -0.025607 1.043092 8 1 0 -2.462295 -0.375122 0.300322 9 6 0 -1.302478 0.441031 4.287282 10 1 0 -0.727274 0.800130 5.124662 11 6 0 -1.807612 -0.772458 4.336358 12 1 0 -2.380478 -1.192925 3.534005 13 1 0 -1.658096 -1.411727 5.186127 14 6 0 -0.530905 -0.482942 1.012786 15 1 0 -0.213112 -1.193165 0.272442 16 1 0 0.223989 -0.184691 1.715285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086204 0.000000 3 H 1.089790 1.736893 0.000000 4 C 1.540682 2.154886 2.146972 0.000000 5 H 2.163020 3.049997 2.543770 1.088528 0.000000 6 H 2.146856 2.537884 2.349977 1.088173 1.731450 7 C 1.514252 2.130659 2.116760 2.599770 2.790646 8 H 2.184210 2.450675 2.525076 3.540764 3.820044 9 C 2.591735 2.772831 3.481770 1.511607 2.128141 10 H 3.538462 3.768603 4.306498 2.185499 2.510691 11 C 3.002501 2.848654 4.049012 2.531174 3.214385 12 H 2.697811 2.366698 3.766867 2.819200 3.555817 13 H 4.075752 3.857991 5.118302 3.503743 4.107021 14 C 2.539348 3.275804 3.159554 3.031727 2.828716 15 H 3.508785 4.153824 4.046972 4.105286 3.856165 16 H 2.841949 3.670226 3.501820 2.749563 2.287203 6 7 8 9 10 6 H 0.000000 7 C 3.486731 0.000000 8 H 4.315686 1.078394 0.000000 9 C 2.119457 3.309768 4.231682 0.000000 10 H 2.468924 4.291119 5.259826 1.077505 0.000000 11 C 3.222732 3.377185 4.108050 1.315342 2.064361 12 H 3.591692 2.819326 3.336494 2.097456 3.039004 13 H 4.103708 4.370019 5.058891 2.089761 2.400525 14 C 4.057496 1.314550 2.061431 3.488750 4.311886 15 H 5.129100 2.087855 2.393491 4.469481 5.270828 16 H 3.783596 2.103600 3.042122 3.055617 3.674047 11 12 13 14 15 11 C 0.000000 12 H 1.071793 0.000000 13 H 1.073838 1.816376 0.000000 14 C 3.572105 3.206484 4.421536 0.000000 15 H 4.385755 3.916027 5.126407 1.074020 0.000000 16 H 3.367922 3.332796 4.134562 1.073464 1.813801 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 0.548671 1.016326 -0.531965 2 1 0 0.124535 0.968301 -1.530785 3 1 0 1.064388 1.974491 -0.471986 4 6 0 -0.595820 1.020811 0.499452 5 1 0 -0.180100 0.965700 1.503958 6 1 0 -1.098317 1.984602 0.447249 7 6 0 1.588906 -0.074499 -0.387154 8 1 0 2.302451 -0.104016 -1.195186 9 6 0 -1.638946 -0.062169 0.344544 10 1 0 -2.455834 0.010443 1.043427 11 6 0 -1.645650 -1.033027 -0.542876 12 1 0 -0.859584 -1.166867 -1.259065 13 1 0 -2.440884 -1.753426 -0.584782 14 6 0 1.732846 -0.917269 0.611376 15 1 0 2.536827 -1.629022 0.634629 16 1 0 1.066468 -0.951250 1.452275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2936640 2.5672853 2.1697934 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 223.5669713957 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= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009997 -0.002613 0.002903 Ang= -1.23 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=4723765. 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) = -231.687356922 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.001024089 0.000477960 0.002275272 2 1 0.000026969 -0.000011340 0.000087531 3 1 0.000663286 -0.001212368 0.000302774 4 6 0.002780227 0.001892463 -0.003218188 5 1 -0.000991454 -0.000346646 -0.000034736 6 1 -0.000856071 -0.001191363 0.000338923 7 6 -0.001242838 0.001512664 -0.003058778 8 1 0.000478233 -0.000069156 0.000656251 9 6 -0.000439811 -0.000405556 0.001832792 10 1 0.000202793 -0.000234826 -0.000406478 11 6 -0.001128807 -0.001477436 -0.000007350 12 1 0.000334423 0.000364423 -0.000546458 13 1 0.000557589 0.001060281 0.000471101 14 6 0.003774506 -0.000473001 0.000754724 15 1 -0.001461007 -0.000186957 -0.000089189 16 1 -0.001673950 0.000300859 0.000641808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774506 RMS 0.001270781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996492 RMS 0.000679060 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 Update second derivatives using D2CorX and points 5 6 DE= -1.25D-03 DEPred=-1.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2269D+00 Trust test= 1.03D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00239 0.00989 0.01280 0.01736 Eigenvalues --- 0.02680 0.02693 0.02708 0.02807 0.03515 Eigenvalues --- 0.04705 0.05219 0.05637 0.09858 0.10100 Eigenvalues --- 0.13123 0.13475 0.13872 0.15982 0.16027 Eigenvalues --- 0.16051 0.16087 0.16200 0.21499 0.21989 Eigenvalues --- 0.22890 0.26954 0.28391 0.29848 0.36136 Eigenvalues --- 0.36988 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37374 0.37406 0.53940 Eigenvalues --- 0.57441 1.09729 RFO step: Lambda=-6.57674070D-04 EMin= 1.49336897D-03 Quartic linear search produced a step of 0.23078. Iteration 1 RMS(Cart)= 0.08195367 RMS(Int)= 0.00465564 Iteration 2 RMS(Cart)= 0.00723089 RMS(Int)= 0.00009588 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00009456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00001 -0.00018 0.00116 0.00099 2.05362 R2 2.05940 -0.00129 -0.00175 -0.00258 -0.00434 2.05507 R3 2.91147 -0.00104 -0.00041 -0.00366 -0.00407 2.90740 R4 2.86152 -0.00011 0.00309 -0.00203 0.00106 2.86258 R5 2.05702 -0.00097 -0.00085 -0.00183 -0.00268 2.05434 R6 2.05635 -0.00055 -0.00158 -0.00037 -0.00195 2.05439 R7 2.85652 0.00141 0.00034 0.00463 0.00496 2.86149 R8 2.03787 -0.00074 -0.00082 -0.00178 -0.00260 2.03527 R9 2.48414 0.00069 0.00225 -0.00174 0.00050 2.48464 R10 2.03619 -0.00029 -0.00064 -0.00034 -0.00099 2.03520 R11 2.48564 0.00014 0.00146 -0.00290 -0.00144 2.48419 R12 2.02540 0.00009 0.00034 0.00003 0.00037 2.02576 R13 2.02926 -0.00018 -0.00045 -0.00024 -0.00069 2.02857 R14 2.02960 -0.00025 -0.00027 -0.00050 -0.00077 2.02883 R15 2.02855 -0.00067 -0.00090 -0.00194 -0.00284 2.02571 A1 1.84862 0.00003 0.00087 0.00149 0.00245 1.85108 A2 1.90251 0.00058 0.00390 0.00869 0.01257 1.91508 A3 1.90110 0.00039 0.00056 0.00733 0.00783 1.90893 A4 1.88823 0.00003 -0.00396 -0.00719 -0.01123 1.87700 A5 1.87865 -0.00010 0.00084 -0.01104 -0.01034 1.86831 A6 2.03575 -0.00087 -0.00200 0.00041 -0.00171 2.03404 A7 1.91127 -0.00038 0.00391 0.00214 0.00597 1.91723 A8 1.88967 -0.00037 -0.00025 -0.01034 -0.01073 1.87894 A9 2.02855 0.00069 -0.00308 0.00816 0.00494 2.03349 A10 1.83949 0.00057 0.00254 0.00639 0.00901 1.84850 A11 1.89847 0.00022 0.00141 0.00769 0.00905 1.90752 A12 1.88701 -0.00073 -0.00399 -0.01441 -0.01849 1.86852 A13 1.98516 0.00106 0.00342 0.00231 0.00539 1.99055 A14 2.22648 -0.00187 -0.00232 -0.00435 -0.00700 2.21948 A15 2.07050 0.00083 -0.00133 0.00428 0.00261 2.07310 A16 1.99152 -0.00032 0.00235 -0.00674 -0.00444 1.98708 A17 2.21613 0.00060 -0.00321 0.00980 0.00654 2.22267 A18 2.07542 -0.00029 0.00088 -0.00294 -0.00211 2.07331 A19 2.14035 0.00000 -0.00068 0.00200 0.00131 2.14166 A20 2.12383 -0.00129 -0.00210 -0.00886 -0.01097 2.11286 A21 2.01893 0.00128 0.00281 0.00673 0.00952 2.02845 A22 2.12149 -0.00080 -0.00150 -0.00498 -0.00667 2.11482 A23 2.14999 -0.00120 -0.00197 -0.00674 -0.00891 2.14108 A24 2.01170 0.00200 0.00351 0.01160 0.01491 2.02661 D1 3.04104 0.00009 -0.00574 0.00296 -0.00274 3.03830 D2 -1.24500 0.00037 -0.00088 0.00606 0.00521 -1.23979 D3 0.88169 -0.00040 -0.00859 -0.01532 -0.02387 0.85782 D4 -1.23955 0.00045 -0.00475 0.00543 0.00064 -1.23892 D5 0.75759 0.00073 0.00012 0.00853 0.00858 0.76617 D6 2.88428 -0.00004 -0.00759 -0.01285 -0.02050 2.86378 D7 0.88001 -0.00026 -0.00826 -0.01448 -0.02271 0.85731 D8 2.87716 0.00002 -0.00339 -0.01137 -0.01476 2.86240 D9 -1.27934 -0.00076 -0.01110 -0.03276 -0.04384 -1.32318 D10 0.86381 -0.00001 0.03349 0.09726 0.13076 0.99458 D11 -2.32825 0.00061 0.01898 0.15096 0.16990 -2.15834 D12 -1.13301 -0.00020 0.03177 0.09756 0.12938 -1.00364 D13 1.95811 0.00043 0.01726 0.15126 0.16852 2.12663 D14 3.02557 0.00044 0.03772 0.11539 0.15312 -3.10450 D15 -0.16649 0.00106 0.02321 0.16908 0.19226 0.02577 D16 -3.07663 0.00016 -0.01510 -0.01391 -0.02902 -3.10565 D17 0.04790 0.00023 -0.02368 -0.00584 -0.02955 0.01835 D18 1.04060 -0.00002 -0.01923 -0.02919 -0.04847 0.99213 D19 -2.11806 0.00005 -0.02781 -0.02112 -0.04899 -2.16705 D20 -0.94853 -0.00042 -0.02088 -0.03314 -0.05394 -1.00248 D21 2.17599 -0.00035 -0.02946 -0.02507 -0.05447 2.12152 D22 -3.09320 -0.00074 0.00851 -0.04422 -0.03573 -3.12893 D23 0.05218 0.00019 0.00482 -0.00333 0.00145 0.05363 D24 -0.00424 -0.00008 -0.00665 0.01172 0.00510 0.00086 D25 3.14114 0.00084 -0.01035 0.05260 0.04228 -3.09976 D26 0.02852 0.00028 0.00108 0.01149 0.01256 0.04108 D27 -3.12734 0.00006 0.00367 0.00006 0.00373 -3.12362 D28 -3.13087 0.00036 -0.00788 0.01987 0.01200 -3.11887 D29 -0.00354 0.00013 -0.00529 0.00844 0.00316 -0.00038 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.292034 0.001800 NO RMS Displacement 0.081821 0.001200 NO Predicted change in Energy=-4.204828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353996 1.006639 1.976746 2 1 0 -3.288995 0.605061 2.358174 3 1 0 -2.617288 1.899077 1.413828 4 6 0 -1.460222 1.445094 3.149775 5 1 0 -0.485259 1.749322 2.777343 6 1 0 -1.903608 2.336241 3.586968 7 6 0 -1.748781 0.024706 0.994819 8 1 0 -2.395168 -0.226900 0.170900 9 6 0 -1.277365 0.444058 4.271110 10 1 0 -0.673311 0.807629 5.085252 11 6 0 -1.781097 -0.767712 4.348452 12 1 0 -2.373529 -1.199754 3.566454 13 1 0 -1.598148 -1.389963 5.203833 14 6 0 -0.551584 -0.516224 1.048244 15 1 0 -0.214885 -1.196676 0.289125 16 1 0 0.127821 -0.339228 1.858294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086727 0.000000 3 H 1.087495 1.737083 0.000000 4 C 1.538529 2.162567 2.135044 0.000000 5 H 2.164419 3.057118 2.535182 1.087112 0.000000 6 H 2.136236 2.534998 2.328732 1.087139 1.735419 7 C 1.514813 2.137243 2.107875 2.597037 2.783555 8 H 2.187326 2.505046 2.472647 3.541664 3.787711 9 C 2.596100 2.780629 3.475131 1.514233 2.135997 10 H 3.539367 3.784150 4.295307 2.184414 2.499719 11 C 3.016873 2.849468 4.052530 2.536986 3.237752 12 H 2.719508 2.356985 3.781001 2.828952 3.589611 13 H 4.090122 3.864824 5.120603 3.503674 4.120860 14 C 2.535729 3.235216 3.199135 3.014768 2.850769 15 H 3.504063 4.120361 4.076786 4.088170 3.865649 16 H 2.825740 3.579971 3.569760 2.715439 2.362744 6 7 8 9 10 6 H 0.000000 7 C 3.476550 0.000000 8 H 4.298935 1.077016 0.000000 9 C 2.107270 3.336491 4.302486 0.000000 10 H 2.468834 4.301308 5.309039 1.076983 0.000000 11 C 3.198342 3.446132 4.256936 1.314578 2.061980 12 H 3.567143 2.915977 3.532237 2.097673 3.037610 13 H 4.073347 4.442948 5.226698 2.082429 2.387215 14 C 4.050882 1.314816 2.062097 3.440315 4.250275 15 H 5.119478 2.083894 2.389158 4.435886 5.218259 16 H 3.777983 2.097540 3.037333 2.899960 3.517151 11 12 13 14 15 11 C 0.000000 12 H 1.071987 0.000000 13 H 1.073473 1.821649 0.000000 14 C 3.530768 3.182464 4.373516 0.000000 15 H 4.372090 3.924365 5.109319 1.073612 0.000000 16 H 3.166773 3.148820 3.908407 1.071961 1.820702 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 0.575277 1.019854 -0.511989 2 1 0 0.169050 0.966423 -1.518518 3 1 0 1.078242 1.981448 -0.441230 4 6 0 -0.572946 1.020588 0.512049 5 1 0 -0.168752 0.968429 1.519879 6 1 0 -1.076407 1.981588 0.442219 7 6 0 1.634729 -0.049135 -0.340283 8 1 0 2.437429 0.009472 -1.055965 9 6 0 -1.631357 -0.048800 0.341524 10 1 0 -2.432109 0.012661 1.059097 11 6 0 -1.671620 -0.992427 -0.572840 12 1 0 -0.898865 -1.123783 -1.304106 13 1 0 -2.484061 -1.693061 -0.610218 14 6 0 1.668231 -0.994928 0.572458 15 1 0 2.476785 -1.700108 0.612527 16 1 0 0.884802 -1.133976 1.290792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3034579 2.5838666 2.1587218 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 223.6590107071 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.015427 0.005314 0.009604 Ang= -2.17 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=4723737. 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) = -231.687647774 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000992932 0.000995821 -0.001589318 2 1 0.000595052 -0.000138269 0.000259702 3 1 -0.000768670 0.000091838 -0.000213620 4 6 -0.000876381 -0.000114669 0.001157415 5 1 -0.000577574 -0.000810892 -0.000446080 6 1 0.000050694 0.000701174 0.000220557 7 6 -0.001387647 -0.000545415 0.000724250 8 1 0.000014525 0.000660078 -0.000378769 9 6 0.001526728 0.001190552 -0.000183723 10 1 -0.000005255 0.000079514 0.000270360 11 6 -0.000299593 -0.001592887 -0.000246893 12 1 -0.000106828 0.000201752 -0.000131545 13 1 -0.000302589 -0.000077695 0.000144574 14 6 0.000797957 -0.002006550 0.001029363 15 1 0.000126028 0.000408292 -0.000340758 16 1 0.000220621 0.000957357 -0.000275515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006550 RMS 0.000743999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611885 RMS 0.000483146 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 6 7 DE= -2.91D-04 DEPred=-4.20D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.0634D+00 1.2477D+00 Trust test= 6.92D-01 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00168 0.00234 0.01005 0.01277 0.01896 Eigenvalues --- 0.02666 0.02691 0.02708 0.03405 0.03649 Eigenvalues --- 0.04733 0.05258 0.05655 0.09847 0.10121 Eigenvalues --- 0.12382 0.13335 0.13989 0.15974 0.16004 Eigenvalues --- 0.16040 0.16068 0.16241 0.21420 0.22039 Eigenvalues --- 0.22534 0.26980 0.28452 0.29623 0.36060 Eigenvalues --- 0.36988 0.37193 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37373 0.37593 0.53932 Eigenvalues --- 0.57669 1.10198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.82091947D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79443 0.20557 Iteration 1 RMS(Cart)= 0.00906528 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 -0.00037 -0.00020 -0.00054 -0.00075 2.05287 R2 2.05507 0.00037 0.00089 -0.00030 0.00059 2.05566 R3 2.90740 0.00013 0.00084 -0.00032 0.00052 2.90791 R4 2.86258 -0.00024 -0.00022 -0.00040 -0.00062 2.86196 R5 2.05434 -0.00059 0.00055 -0.00222 -0.00167 2.05268 R6 2.05439 0.00064 0.00040 0.00107 0.00147 2.05587 R7 2.86149 0.00012 -0.00102 0.00271 0.00169 2.86318 R8 2.03527 0.00013 0.00054 -0.00047 0.00006 2.03533 R9 2.48464 0.00132 -0.00010 0.00150 0.00140 2.48604 R10 2.03520 0.00023 0.00020 0.00020 0.00040 2.03560 R11 2.48419 0.00161 0.00030 0.00149 0.00178 2.48597 R12 2.02576 0.00007 -0.00008 -0.00002 -0.00009 2.02567 R13 2.02857 0.00011 0.00014 0.00007 0.00021 2.02878 R14 2.02883 0.00002 0.00016 -0.00019 -0.00003 2.02881 R15 2.02571 0.00009 0.00058 -0.00073 -0.00014 2.02557 A1 1.85108 -0.00016 -0.00050 -0.00003 -0.00053 1.85055 A2 1.91508 -0.00023 -0.00258 -0.00342 -0.00601 1.90907 A3 1.90893 0.00021 -0.00161 -0.00151 -0.00313 1.90580 A4 1.87700 0.00076 0.00231 0.00558 0.00790 1.88490 A5 1.86831 0.00035 0.00212 0.00189 0.00402 1.87233 A6 2.03404 -0.00084 0.00035 -0.00203 -0.00168 2.03236 A7 1.91723 -0.00056 -0.00123 -0.00681 -0.00802 1.90921 A8 1.87894 0.00047 0.00221 0.00242 0.00463 1.88357 A9 2.03349 -0.00046 -0.00102 0.00174 0.00072 2.03421 A10 1.84850 0.00009 -0.00185 0.00392 0.00207 1.85056 A11 1.90752 0.00025 -0.00186 -0.00029 -0.00215 1.90537 A12 1.86852 0.00029 0.00380 -0.00041 0.00338 1.87191 A13 1.99055 0.00003 -0.00111 0.00058 -0.00051 1.99004 A14 2.21948 -0.00056 0.00144 -0.00323 -0.00179 2.21769 A15 2.07310 0.00053 -0.00054 0.00258 0.00206 2.07516 A16 1.98708 0.00063 0.00091 0.00018 0.00109 1.98817 A17 2.22267 -0.00113 -0.00134 -0.00032 -0.00167 2.22101 A18 2.07331 0.00050 0.00043 0.00005 0.00048 2.07378 A19 2.14166 -0.00042 -0.00027 -0.00123 -0.00150 2.14016 A20 2.11286 0.00038 0.00225 -0.00140 0.00085 2.11371 A21 2.02845 0.00005 -0.00196 0.00273 0.00077 2.02922 A22 2.11482 0.00009 0.00137 -0.00140 -0.00013 2.11468 A23 2.14108 -0.00033 0.00183 -0.00363 -0.00190 2.13918 A24 2.02661 0.00028 -0.00307 0.00585 0.00268 2.02929 D1 3.03830 -0.00040 0.00056 -0.02082 -0.02024 3.01806 D2 -1.23979 -0.00032 -0.00107 -0.01839 -0.01946 -1.25925 D3 0.85782 0.00011 0.00491 -0.01594 -0.01103 0.84679 D4 -1.23892 -0.00030 -0.00013 -0.01959 -0.01972 -1.25863 D5 0.76617 -0.00023 -0.00176 -0.01716 -0.01893 0.74724 D6 2.86378 0.00020 0.00421 -0.01471 -0.01050 2.85329 D7 0.85731 0.00017 0.00467 -0.01422 -0.00956 0.84775 D8 2.86240 0.00025 0.00303 -0.01180 -0.00877 2.85363 D9 -1.32318 0.00068 0.00901 -0.00934 -0.00034 -1.32351 D10 0.99458 0.00049 -0.02688 0.05295 0.02607 1.02065 D11 -2.15834 0.00016 -0.03493 0.04569 0.01077 -2.14758 D12 -1.00364 0.00039 -0.02660 0.05274 0.02614 -0.97750 D13 2.12663 0.00007 -0.03464 0.04548 0.01084 2.13747 D14 -3.10450 -0.00030 -0.03148 0.04541 0.01394 -3.09056 D15 0.02577 -0.00063 -0.03952 0.03815 -0.00136 0.02440 D16 -3.10565 -0.00037 0.00597 -0.00260 0.00336 -3.10229 D17 0.01835 -0.00049 0.00607 -0.00861 -0.00254 0.01581 D18 0.99213 0.00054 0.00996 0.00557 0.01554 1.00767 D19 -2.16705 0.00042 0.01007 -0.00044 0.00964 -2.15742 D20 -1.00248 0.00016 0.01109 0.00134 0.01242 -0.99005 D21 2.12152 0.00004 0.01120 -0.00467 0.00652 2.12805 D22 -3.12893 0.00064 0.00735 0.01220 0.01955 -3.10938 D23 0.05363 -0.00065 -0.00030 -0.01266 -0.01295 0.04068 D24 0.00086 0.00029 -0.00105 0.00462 0.00357 0.00443 D25 -3.09976 -0.00100 -0.00869 -0.02024 -0.02893 -3.12869 D26 0.04108 -0.00003 -0.00258 0.00599 0.00340 0.04448 D27 -3.12362 0.00031 -0.00077 0.01165 0.01088 -3.11273 D28 -3.11887 -0.00015 -0.00247 -0.00029 -0.00275 -3.12162 D29 -0.00038 0.00018 -0.00065 0.00538 0.00473 0.00435 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.028518 0.001800 NO RMS Displacement 0.009079 0.001200 NO Predicted change in Energy=-7.035617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354880 1.005073 1.976829 2 1 0 -3.283107 0.596508 2.366167 3 1 0 -2.630747 1.894209 1.414105 4 6 0 -1.458566 1.443022 3.148465 5 1 0 -0.483872 1.734231 2.767594 6 1 0 -1.891612 2.341139 3.583694 7 6 0 -1.750595 0.021695 0.996281 8 1 0 -2.392432 -0.219807 0.165765 9 6 0 -1.275277 0.442782 4.271646 10 1 0 -0.672093 0.806876 5.086478 11 6 0 -1.784178 -0.767726 4.350936 12 1 0 -2.377765 -1.197435 3.568596 13 1 0 -1.610170 -1.387359 5.210217 14 6 0 -0.552101 -0.517984 1.051455 15 1 0 -0.207823 -1.186048 0.284791 16 1 0 0.129803 -0.327805 1.856300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086331 0.000000 3 H 1.087807 1.736670 0.000000 4 C 1.538801 2.158130 2.141398 0.000000 5 H 2.158160 3.048160 2.542951 1.086230 0.000000 6 H 2.140492 2.542119 2.335206 1.087919 1.736689 7 C 1.514485 2.134383 2.110818 2.595640 2.770364 8 H 2.186708 2.510267 2.466619 3.540283 3.772318 9 C 2.597672 2.772340 3.479868 1.515127 2.134558 10 H 3.541324 3.776473 4.301738 2.186119 2.504524 11 C 3.017432 2.836764 4.053092 2.537590 3.233814 12 H 2.717588 2.341733 3.776783 2.827269 3.580936 13 H 4.090614 3.850074 5.120618 3.504976 4.120592 14 C 2.534961 3.229389 3.204833 3.010759 2.832359 15 H 3.503406 4.119103 4.078467 4.083748 3.842986 16 H 2.822187 3.572433 3.571207 2.707108 2.336461 6 7 8 9 10 6 H 0.000000 7 C 3.477703 0.000000 8 H 4.300175 1.077049 0.000000 9 C 2.111139 3.336354 4.306428 0.000000 10 H 2.469727 4.302254 5.312915 1.077194 0.000000 11 C 3.203942 3.446451 4.264486 1.315521 2.063280 12 H 3.571845 2.914863 3.540513 2.097634 3.038181 13 H 4.077558 4.445493 5.236564 2.083863 2.389553 14 C 4.047358 1.315555 2.064019 3.437395 4.248654 15 H 5.114583 2.084468 2.391716 4.437066 5.219530 16 H 3.767396 2.097064 3.038296 2.898612 3.516332 11 12 13 14 15 11 C 0.000000 12 H 1.071938 0.000000 13 H 1.073587 1.822139 0.000000 14 C 3.530858 3.182876 4.378427 0.000000 15 H 4.381030 3.936008 5.125127 1.073597 0.000000 16 H 3.174911 3.158498 3.924146 1.071884 1.822145 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 0.576693 1.019136 -0.512865 2 1 0 0.162563 0.956925 -1.515233 3 1 0 1.080112 1.981712 -0.455074 4 6 0 -0.569338 1.019564 0.514034 5 1 0 -0.155510 0.955271 1.516285 6 1 0 -1.069654 1.983922 0.456895 7 6 0 1.633721 -0.052154 -0.343463 8 1 0 2.442336 0.013869 -1.051854 9 6 0 -1.630898 -0.048150 0.344656 10 1 0 -2.431883 0.014775 1.062159 11 6 0 -1.675047 -0.988550 -0.574198 12 1 0 -0.902734 -1.117963 -1.306206 13 1 0 -2.492750 -1.682806 -0.618460 14 6 0 1.665014 -0.997645 0.570732 15 1 0 2.480098 -1.694544 0.621528 16 1 0 0.886548 -1.124367 1.296589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3068839 2.5822217 2.1604998 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 223.6605573869 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000446 0.000755 Ang= -0.11 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=4723737. 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) = -231.687704666 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 -0.000359079 -0.000245515 0.000040892 2 1 -0.000169513 -0.000032458 -0.000001373 3 1 0.000005933 -0.000046795 0.000122537 4 6 0.000039665 0.000147547 0.000228022 5 1 0.000158869 0.000067232 -0.000016975 6 1 0.000151160 -0.000082584 -0.000008693 7 6 0.000060149 0.000330609 -0.000064206 8 1 -0.000116791 -0.000153246 0.000065664 9 6 0.000100052 0.000532572 -0.000067460 10 1 -0.000054359 0.000052797 0.000018876 11 6 -0.000176780 -0.000228459 -0.000077923 12 1 -0.000071653 0.000042116 -0.000085093 13 1 0.000099457 -0.000145702 -0.000144621 14 6 0.000474377 0.000238826 -0.000401631 15 1 -0.000096315 -0.000273460 0.000229002 16 1 -0.000045172 -0.000203480 0.000162981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532572 RMS 0.000184922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910076 RMS 0.000226513 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 6 7 8 DE= -5.69D-05 DEPred=-7.04D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 2.0984D+00 2.3453D-01 Trust test= 8.09D-01 RLast= 7.82D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00181 0.00223 0.00995 0.01275 0.01905 Eigenvalues --- 0.02654 0.02695 0.02793 0.03475 0.04473 Eigenvalues --- 0.04727 0.05244 0.05750 0.09840 0.10138 Eigenvalues --- 0.12134 0.13352 0.13832 0.15927 0.15992 Eigenvalues --- 0.16042 0.16077 0.16182 0.21384 0.22049 Eigenvalues --- 0.22667 0.26901 0.28434 0.30023 0.36043 Eigenvalues --- 0.36996 0.37179 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37374 0.37839 0.53908 Eigenvalues --- 0.56077 1.08856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.71479784D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79622 0.16662 0.03717 Iteration 1 RMS(Cart)= 0.00618914 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05287 0.00016 0.00012 -0.00002 0.00009 2.05296 R2 2.05566 -0.00010 0.00004 -0.00041 -0.00037 2.05529 R3 2.90791 0.00014 0.00005 0.00101 0.00106 2.90897 R4 2.86196 0.00015 0.00009 0.00128 0.00137 2.86333 R5 2.05268 0.00017 0.00044 -0.00054 -0.00010 2.05258 R6 2.05587 -0.00013 -0.00023 -0.00012 -0.00035 2.05552 R7 2.86318 -0.00044 -0.00053 0.00038 -0.00015 2.86303 R8 2.03533 0.00005 0.00008 -0.00014 -0.00005 2.03527 R9 2.48604 0.00040 -0.00030 0.00127 0.00096 2.48700 R10 2.03560 0.00000 -0.00004 -0.00001 -0.00005 2.03555 R11 2.48597 0.00034 -0.00031 0.00111 0.00080 2.48678 R12 2.02567 0.00008 0.00001 -0.00008 -0.00008 2.02559 R13 2.02878 -0.00002 -0.00002 -0.00002 -0.00004 2.02874 R14 2.02881 -0.00002 0.00003 -0.00015 -0.00011 2.02869 R15 2.02557 0.00006 0.00013 -0.00022 -0.00008 2.02549 A1 1.85055 -0.00007 0.00002 -0.00020 -0.00019 1.85036 A2 1.90907 0.00018 0.00076 -0.00106 -0.00030 1.90877 A3 1.90580 0.00000 0.00035 -0.00048 -0.00013 1.90567 A4 1.88490 0.00000 -0.00119 0.00132 0.00013 1.88503 A5 1.87233 0.00024 -0.00044 0.00123 0.00080 1.87314 A6 2.03236 -0.00034 0.00041 -0.00070 -0.00029 2.03207 A7 1.90921 0.00033 0.00141 -0.00095 0.00047 1.90968 A8 1.88357 0.00028 -0.00054 0.00183 0.00129 1.88485 A9 2.03421 -0.00091 -0.00033 -0.00168 -0.00201 2.03220 A10 1.85056 -0.00015 -0.00076 0.00095 0.00019 1.85075 A11 1.90537 0.00019 0.00010 0.00034 0.00045 1.90582 A12 1.87191 0.00032 0.00000 -0.00021 -0.00020 1.87170 A13 1.99004 -0.00006 -0.00010 0.00051 0.00042 1.99046 A14 2.21769 0.00009 0.00062 -0.00075 -0.00012 2.21757 A15 2.07516 -0.00003 -0.00052 0.00033 -0.00019 2.07497 A16 1.98817 0.00033 -0.00006 0.00087 0.00082 1.98899 A17 2.22101 -0.00072 0.00010 -0.00160 -0.00150 2.21950 A18 2.07378 0.00039 -0.00002 0.00075 0.00073 2.07452 A19 2.14016 -0.00017 0.00026 -0.00112 -0.00087 2.13929 A20 2.11371 0.00020 0.00024 0.00006 0.00030 2.11400 A21 2.02922 -0.00003 -0.00051 0.00105 0.00054 2.02976 A22 2.11468 0.00006 0.00028 -0.00043 -0.00014 2.11454 A23 2.13918 -0.00001 0.00072 -0.00132 -0.00059 2.13859 A24 2.02929 -0.00005 -0.00110 0.00171 0.00062 2.02991 D1 3.01806 -0.00008 0.00423 -0.00823 -0.00400 3.01406 D2 -1.25925 0.00007 0.00377 -0.00661 -0.00284 -1.26209 D3 0.84679 0.00009 0.00313 -0.00660 -0.00347 0.84333 D4 -1.25863 -0.00006 0.00399 -0.00830 -0.00431 -1.26294 D5 0.74724 0.00008 0.00354 -0.00669 -0.00315 0.74409 D6 2.85329 0.00010 0.00290 -0.00668 -0.00377 2.84951 D7 0.84775 0.00003 0.00279 -0.00615 -0.00336 0.84439 D8 2.85363 0.00017 0.00234 -0.00454 -0.00220 2.85143 D9 -1.32351 0.00019 0.00170 -0.00452 -0.00282 -1.32634 D10 1.02065 -0.00006 -0.01017 0.00033 -0.00984 1.01080 D11 -2.14758 0.00015 -0.00851 0.00438 -0.00413 -2.15171 D12 -0.97750 -0.00011 -0.01014 0.00016 -0.00998 -0.98748 D13 2.13747 0.00010 -0.00847 0.00421 -0.00427 2.13320 D14 -3.09056 -0.00007 -0.00853 -0.00204 -0.01057 -3.10113 D15 0.02440 0.00014 -0.00687 0.00201 -0.00486 0.01955 D16 -3.10229 -0.00003 0.00039 0.00787 0.00827 -3.09402 D17 0.01581 0.00006 0.00162 0.00909 0.01071 0.02652 D18 1.00767 0.00006 -0.00137 0.01015 0.00879 1.01646 D19 -2.15742 0.00015 -0.00014 0.01137 0.01123 -2.14619 D20 -0.99005 -0.00002 -0.00053 0.00897 0.00845 -0.98161 D21 2.12805 0.00007 0.00070 0.01019 0.01089 2.13893 D22 -3.10938 -0.00043 -0.00266 -0.00796 -0.01061 -3.11999 D23 0.04068 0.00011 0.00259 -0.00226 0.00033 0.04101 D24 0.00443 -0.00021 -0.00092 -0.00373 -0.00465 -0.00022 D25 -3.12869 0.00033 0.00432 0.00197 0.00629 -3.12240 D26 0.04448 -0.00008 -0.00116 -0.00232 -0.00348 0.04101 D27 -3.11273 -0.00022 -0.00236 -0.00328 -0.00563 -3.11837 D28 -3.12162 0.00001 0.00012 -0.00105 -0.00093 -3.12255 D29 0.00435 -0.00013 -0.00108 -0.00201 -0.00309 0.00126 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.017942 0.001800 NO RMS Displacement 0.006184 0.001200 NO Predicted change in Energy=-8.793995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354660 1.006159 1.978081 2 1 0 -3.282555 0.598028 2.368801 3 1 0 -2.631131 1.894914 1.415426 4 6 0 -1.456792 1.444559 3.149097 5 1 0 -0.480968 1.731595 2.768096 6 1 0 -1.886501 2.344516 3.583372 7 6 0 -1.751192 0.021069 0.997629 8 1 0 -2.397294 -0.228981 0.173007 9 6 0 -1.278235 0.444639 4.273218 10 1 0 -0.681118 0.809231 5.092250 11 6 0 -1.783788 -0.768124 4.346273 12 1 0 -2.371777 -1.196604 3.559102 13 1 0 -1.610805 -1.390711 5.203595 14 6 0 -0.550621 -0.515502 1.050043 15 1 0 -0.211093 -1.192361 0.289078 16 1 0 0.133114 -0.321056 1.852252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086380 0.000000 3 H 1.087613 1.736431 0.000000 4 C 1.539363 2.158445 2.141846 0.000000 5 H 2.158959 3.048492 2.545504 1.086179 0.000000 6 H 2.141806 2.544479 2.335938 1.087735 1.736626 7 C 1.515211 2.134963 2.111905 2.596500 2.770185 8 H 2.187620 2.507817 2.471683 3.541524 3.775004 9 C 2.596469 2.769050 3.478592 1.515049 2.134779 10 H 3.540843 3.772169 4.301196 2.186586 2.508486 11 C 3.013686 2.832502 4.049645 2.536952 3.230569 12 H 2.711473 2.338170 3.770954 2.825075 3.574241 13 H 4.086838 3.845243 5.117287 3.504774 4.117885 14 C 2.535994 3.231491 3.205017 3.011480 2.829489 15 H 3.504441 4.118813 4.081239 4.084706 3.842901 16 H 2.822473 3.574680 3.569648 2.706844 2.330073 6 7 8 9 10 6 H 0.000000 7 C 3.478906 0.000000 8 H 4.302835 1.077020 0.000000 9 C 2.110784 3.336553 4.303230 0.000000 10 H 2.467136 4.304902 5.312447 1.077166 0.000000 11 C 3.206415 3.440538 4.252436 1.315947 2.064076 12 H 3.574300 2.903274 3.521731 2.097493 3.038461 13 H 4.080815 4.438804 5.222547 2.084398 2.390912 14 C 4.047473 1.316065 2.064337 3.440952 4.255747 15 H 5.115552 2.084793 2.391871 4.437560 5.224725 16 H 3.765753 2.097151 3.038307 2.905042 3.526770 11 12 13 14 15 11 C 0.000000 12 H 1.071897 0.000000 13 H 1.073564 1.822392 0.000000 14 C 3.528406 3.174253 4.375154 0.000000 15 H 4.371976 3.919391 5.113806 1.073539 0.000000 16 H 3.177188 3.155059 3.926438 1.071841 1.822407 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 0.573274 1.019521 -0.514481 2 1 0 0.157973 0.954658 -1.516249 3 1 0 1.074661 1.983091 -0.459272 4 6 0 -0.572169 1.019575 0.513915 5 1 0 -0.157897 0.953845 1.515834 6 1 0 -1.073406 1.983351 0.458559 7 6 0 1.632404 -0.050584 -0.344238 8 1 0 2.435294 0.008895 -1.059643 9 6 0 -1.632745 -0.048653 0.342334 10 1 0 -2.438438 0.016492 1.054305 11 6 0 -1.668410 -0.993880 -0.572537 12 1 0 -0.890737 -1.123784 -1.298701 13 1 0 -2.482648 -1.692113 -0.617573 14 6 0 1.668228 -0.991873 0.574848 15 1 0 2.479247 -1.693820 0.619605 16 1 0 0.892458 -1.115252 1.304095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3036728 2.5842743 2.1621876 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 223.6678377124 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001059 0.000180 -0.001121 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687712191 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000001165 -0.000091237 -0.000095185 2 1 -0.000069309 -0.000064873 -0.000045455 3 1 0.000002646 0.000045693 -0.000009268 4 6 -0.000258895 -0.000062197 0.000201735 5 1 0.000180230 0.000078743 -0.000005558 6 1 0.000026766 0.000030969 -0.000140244 7 6 0.000381009 0.000016033 0.000355754 8 1 -0.000086193 0.000019197 -0.000019735 9 6 0.000035487 -0.000119554 -0.000137309 10 1 0.000008450 -0.000009905 -0.000008556 11 6 0.000183293 0.000274172 -0.000062911 12 1 -0.000017533 -0.000048816 -0.000039592 13 1 -0.000066530 -0.000067139 -0.000047691 14 6 -0.000549703 -0.000004759 0.000028830 15 1 0.000107440 0.000059413 -0.000003968 16 1 0.000121676 -0.000055739 0.000029155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549703 RMS 0.000143046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374456 RMS 0.000126786 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 6 7 8 9 DE= -7.53D-06 DEPred=-8.79D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.0984D+00 1.0783D-01 Trust test= 8.56D-01 RLast= 3.59D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00205 0.01068 0.01294 0.01908 Eigenvalues --- 0.02674 0.02698 0.02838 0.03553 0.04313 Eigenvalues --- 0.04981 0.05282 0.05801 0.09835 0.10181 Eigenvalues --- 0.12970 0.13337 0.14497 0.15868 0.15990 Eigenvalues --- 0.16058 0.16083 0.16132 0.21539 0.22102 Eigenvalues --- 0.22673 0.26985 0.28135 0.30668 0.36197 Eigenvalues --- 0.36897 0.37200 0.37221 0.37230 0.37230 Eigenvalues --- 0.37233 0.37246 0.37416 0.37787 0.54059 Eigenvalues --- 0.58777 0.95152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.56182009D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82717 0.13415 0.03794 0.00074 Iteration 1 RMS(Cart)= 0.00455845 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 0.00007 0.00001 0.00027 0.00028 2.05324 R2 2.05529 0.00004 0.00004 0.00015 0.00020 2.05549 R3 2.90897 -0.00011 -0.00020 0.00041 0.00021 2.90918 R4 2.86333 -0.00028 -0.00021 -0.00055 -0.00077 2.86257 R5 2.05258 0.00018 0.00008 0.00047 0.00055 2.05313 R6 2.05552 -0.00004 0.00000 0.00000 0.00000 2.05553 R7 2.86303 -0.00022 -0.00004 -0.00035 -0.00040 2.86263 R8 2.03527 0.00006 0.00001 0.00024 0.00025 2.03552 R9 2.48700 -0.00029 -0.00022 -0.00012 -0.00034 2.48666 R10 2.03555 -0.00001 -0.00001 0.00006 0.00005 2.03560 R11 2.48678 -0.00019 -0.00021 0.00005 -0.00016 2.48662 R12 2.02559 0.00006 0.00002 -0.00013 -0.00012 2.02547 R13 2.02874 -0.00001 0.00000 0.00003 0.00003 2.02877 R14 2.02869 0.00000 0.00002 -0.00001 0.00002 2.02871 R15 2.02549 0.00009 0.00002 0.00024 0.00026 2.02574 A1 1.85036 -0.00003 0.00005 -0.00036 -0.00031 1.85005 A2 1.90877 0.00019 0.00027 0.00018 0.00045 1.90923 A3 1.90567 -0.00006 0.00014 -0.00048 -0.00034 1.90533 A4 1.88503 -0.00001 -0.00032 0.00023 -0.00009 1.88493 A5 1.87314 0.00018 -0.00029 0.00029 0.00001 1.87314 A6 2.03207 -0.00025 0.00012 0.00011 0.00022 2.03229 A7 1.90968 0.00020 0.00022 -0.00036 -0.00013 1.90955 A8 1.88485 -0.00001 -0.00039 0.00034 -0.00005 1.88481 A9 2.03220 -0.00037 0.00032 -0.00002 0.00029 2.03250 A10 1.85075 -0.00008 -0.00012 -0.00074 -0.00086 1.84990 A11 1.90582 -0.00002 0.00000 -0.00036 -0.00036 1.90546 A12 1.87170 0.00031 -0.00008 0.00109 0.00101 1.87271 A13 1.99046 -0.00011 -0.00006 -0.00091 -0.00096 1.98949 A14 2.21757 0.00009 0.00010 0.00073 0.00082 2.21839 A15 2.07497 0.00002 -0.00005 0.00019 0.00014 2.07512 A16 1.98899 0.00015 -0.00018 -0.00006 -0.00024 1.98875 A17 2.21950 -0.00030 0.00032 -0.00001 0.00031 2.21982 A18 2.07452 0.00015 -0.00014 0.00008 -0.00006 2.07445 A19 2.13929 -0.00004 0.00021 -0.00013 0.00007 2.13937 A20 2.11400 0.00013 -0.00008 0.00089 0.00081 2.11482 A21 2.02976 -0.00009 -0.00013 -0.00075 -0.00088 2.02888 A22 2.11454 0.00005 0.00003 0.00039 0.00043 2.11496 A23 2.13859 0.00008 0.00018 0.00032 0.00051 2.13909 A24 2.02991 -0.00013 -0.00022 -0.00071 -0.00093 2.02898 D1 3.01406 -0.00004 0.00148 -0.00277 -0.00129 3.01276 D2 -1.26209 -0.00003 0.00124 -0.00364 -0.00240 -1.26450 D3 0.84333 0.00011 0.00104 -0.00197 -0.00092 0.84240 D4 -1.26294 0.00002 0.00151 -0.00298 -0.00147 -1.26442 D5 0.74409 0.00002 0.00127 -0.00385 -0.00258 0.74151 D6 2.84951 0.00016 0.00107 -0.00218 -0.00110 2.84841 D7 0.84439 0.00008 0.00097 -0.00235 -0.00139 0.84301 D8 2.85143 0.00008 0.00073 -0.00322 -0.00249 2.84894 D9 -1.32634 0.00022 0.00053 -0.00155 -0.00101 -1.32735 D10 1.01080 0.00004 0.00060 0.00728 0.00788 1.01868 D11 -2.15171 0.00007 0.00017 0.00792 0.00809 -2.14361 D12 -0.98748 0.00002 0.00062 0.00779 0.00840 -0.97907 D13 2.13320 0.00005 0.00019 0.00843 0.00862 2.14182 D14 -3.10113 0.00005 0.00117 0.00720 0.00837 -3.09276 D15 0.01955 0.00009 0.00075 0.00784 0.00859 0.02813 D16 -3.09402 0.00001 -0.00154 0.00278 0.00124 -3.09278 D17 0.02652 0.00005 -0.00173 0.00392 0.00219 0.02871 D18 1.01646 0.00005 -0.00208 0.00358 0.00150 1.01796 D19 -2.14619 0.00008 -0.00228 0.00472 0.00244 -2.14374 D20 -0.98161 -0.00002 -0.00190 0.00405 0.00215 -0.97946 D21 2.13893 0.00002 -0.00209 0.00519 0.00310 2.14203 D22 -3.11999 0.00006 0.00110 -0.00040 0.00070 -3.11929 D23 0.04101 -0.00001 0.00044 0.00000 0.00045 0.04145 D24 -0.00022 0.00009 0.00066 0.00026 0.00092 0.00070 D25 -3.12240 0.00003 0.00000 0.00066 0.00066 -3.12174 D26 0.04101 0.00000 0.00046 -0.00189 -0.00143 0.03958 D27 -3.11837 -0.00001 0.00055 -0.00158 -0.00103 -3.11939 D28 -3.12255 0.00004 0.00026 -0.00070 -0.00044 -3.12299 D29 0.00126 0.00003 0.00035 -0.00039 -0.00004 0.00122 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.020062 0.001800 NO RMS Displacement 0.004559 0.001200 NO Predicted change in Energy=-1.887818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355210 1.006290 1.977873 2 1 0 -3.282672 0.596241 2.368028 3 1 0 -2.633325 1.895136 1.415972 4 6 0 -1.457848 1.445395 3.149155 5 1 0 -0.481897 1.733081 2.768135 6 1 0 -1.887665 2.345750 3.582504 7 6 0 -1.750665 0.023209 0.996695 8 1 0 -2.394292 -0.220336 0.168032 9 6 0 -1.278275 0.445913 4.273221 10 1 0 -0.682534 0.811881 5.092677 11 6 0 -1.780455 -0.768196 4.345700 12 1 0 -2.367202 -1.197980 3.558399 13 1 0 -1.606565 -1.391202 5.202553 14 6 0 -0.552892 -0.518837 1.052213 15 1 0 -0.212184 -1.193301 0.289640 16 1 0 0.128264 -0.331672 1.858521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087717 1.736431 0.000000 4 C 1.539472 2.158982 2.141947 0.000000 5 H 2.159176 3.049071 2.546223 1.086472 0.000000 6 H 2.141866 2.545934 2.335149 1.087737 1.736301 7 C 1.514805 2.134471 2.111633 2.596428 2.769736 8 H 2.186701 2.509183 2.467734 3.541000 3.772748 9 C 2.596620 2.769470 3.478546 1.514838 2.134550 10 H 3.540853 3.772390 4.300836 2.186259 2.508458 11 C 3.014258 2.833643 4.050189 2.536883 3.229760 12 H 2.712381 2.339721 3.772026 2.825214 3.573515 13 H 4.087419 3.846270 5.117856 3.504973 4.117331 14 C 2.535983 3.229003 3.207458 3.012361 2.832060 15 H 3.504411 4.117044 4.082768 4.085489 3.844398 16 H 2.823479 3.571429 3.575038 2.709143 2.337285 6 7 8 9 10 6 H 0.000000 7 C 3.478415 0.000000 8 H 4.301172 1.077150 0.000000 9 C 2.111357 3.337282 4.306037 0.000000 10 H 2.466924 4.305807 5.314858 1.077194 0.000000 11 C 3.207899 3.441372 4.257917 1.315864 2.063988 12 H 3.576109 2.904091 3.528613 2.097407 3.038364 13 H 4.082693 4.439657 5.228560 2.084807 2.391543 14 C 4.048437 1.315886 2.064372 3.439740 4.255933 15 H 5.116157 2.084886 2.392289 4.437622 5.226007 16 H 3.768909 2.097393 3.038657 2.900650 3.524894 11 12 13 14 15 11 C 0.000000 12 H 1.071835 0.000000 13 H 1.073578 1.821852 0.000000 14 C 3.523655 3.167637 4.369961 0.000000 15 H 4.369418 3.915216 5.110790 1.073547 0.000000 16 H 3.165411 3.141247 3.913411 1.071978 1.822003 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 0.574374 1.020076 -0.513395 2 1 0 0.160951 0.954290 -1.516042 3 1 0 1.075086 1.984114 -0.458208 4 6 0 -0.572638 1.020322 0.513413 5 1 0 -0.159600 0.954172 1.516132 6 1 0 -1.072679 1.984737 0.458321 7 6 0 1.633715 -0.048916 -0.341090 8 1 0 2.441296 0.016394 -1.050879 9 6 0 -1.633178 -0.047463 0.340717 10 1 0 -2.440276 0.019004 1.051015 11 6 0 -1.667154 -0.994327 -0.572404 12 1 0 -0.888377 -1.125435 -1.297074 13 1 0 -2.480969 -1.693014 -0.618362 14 6 0 1.665254 -0.995278 0.572671 15 1 0 2.477589 -1.695563 0.619730 16 1 0 0.884738 -1.125192 1.295895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023565 2.5871360 2.1613474 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 223.6793220056 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 0.000455 0.000167 Ang= -0.07 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=4723737. 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) = -231.687714221 A.U. after 9 cycles NFock= 9 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 -0.000104173 0.000035800 0.000049550 2 1 0.000004408 -0.000009933 -0.000003634 3 1 0.000054661 -0.000020960 0.000026855 4 6 -0.000117173 0.000073569 -0.000000908 5 1 0.000033196 -0.000037918 -0.000007610 6 1 -0.000027545 -0.000051510 -0.000037687 7 6 0.000127730 0.000001385 0.000086594 8 1 0.000019037 -0.000015678 0.000005125 9 6 0.000143570 -0.000029925 0.000021900 10 1 0.000004619 -0.000028029 -0.000009818 11 6 0.000034264 0.000116070 -0.000063411 12 1 -0.000033696 -0.000036480 -0.000133451 13 1 -0.000015341 0.000027735 -0.000001195 14 6 -0.000144232 -0.000082993 0.000108850 15 1 0.000012486 0.000025609 -0.000026616 16 1 0.000008189 0.000033257 -0.000014542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144232 RMS 0.000060411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372863 RMS 0.000100532 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.03D-06 DEPred=-1.89D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.0984D+00 6.6163D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00185 0.00225 0.01066 0.01297 0.01834 Eigenvalues --- 0.02688 0.02796 0.02915 0.03504 0.04497 Eigenvalues --- 0.05099 0.05264 0.05809 0.09896 0.10082 Eigenvalues --- 0.13067 0.13778 0.14580 0.15964 0.16009 Eigenvalues --- 0.16036 0.16085 0.16200 0.21472 0.22195 Eigenvalues --- 0.23204 0.26857 0.28138 0.30501 0.36353 Eigenvalues --- 0.36647 0.37187 0.37218 0.37229 0.37232 Eigenvalues --- 0.37236 0.37242 0.37310 0.37613 0.53863 Eigenvalues --- 0.58561 0.69975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.01877292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13750 -0.09150 -0.03771 -0.00943 0.00114 Iteration 1 RMS(Cart)= 0.00243836 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 0.00000 0.00004 0.00004 0.00007 2.05332 R2 2.05549 -0.00004 0.00002 -0.00020 -0.00018 2.05531 R3 2.90918 -0.00015 0.00009 -0.00008 0.00001 2.90919 R4 2.86257 -0.00007 -0.00005 -0.00005 -0.00010 2.86247 R5 2.05313 0.00002 0.00006 0.00012 0.00018 2.05331 R6 2.05553 -0.00005 0.00000 -0.00025 -0.00025 2.05528 R7 2.86263 -0.00015 -0.00005 0.00003 -0.00002 2.86261 R8 2.03552 -0.00001 0.00003 -0.00004 0.00000 2.03551 R9 2.48666 -0.00010 0.00001 -0.00018 -0.00017 2.48649 R10 2.03560 -0.00001 0.00001 -0.00007 -0.00006 2.03554 R11 2.48662 -0.00010 0.00003 -0.00017 -0.00014 2.48648 R12 2.02547 0.00013 -0.00002 0.00009 0.00007 2.02555 R13 2.02877 -0.00002 0.00000 -0.00005 -0.00005 2.02872 R14 2.02871 0.00001 0.00000 -0.00001 -0.00001 2.02870 R15 2.02574 0.00000 0.00003 -0.00001 0.00003 2.02577 A1 1.85005 -0.00002 -0.00006 0.00043 0.00037 1.85042 A2 1.90923 0.00011 -0.00002 0.00034 0.00032 1.90955 A3 1.90533 0.00002 -0.00009 0.00019 0.00010 1.90543 A4 1.88493 0.00003 0.00007 -0.00029 -0.00022 1.88471 A5 1.87314 0.00015 0.00008 -0.00011 -0.00003 1.87311 A6 2.03229 -0.00027 0.00001 -0.00049 -0.00048 2.03181 A7 1.90955 0.00013 -0.00007 0.00011 0.00004 1.90959 A8 1.88481 0.00004 0.00010 -0.00030 -0.00020 1.88460 A9 2.03250 -0.00035 -0.00005 -0.00034 -0.00039 2.03211 A10 1.84990 -0.00002 -0.00010 0.00038 0.00027 1.85017 A11 1.90546 0.00003 -0.00006 -0.00006 -0.00012 1.90534 A12 1.87271 0.00019 0.00018 0.00029 0.00047 1.87318 A13 1.98949 0.00005 -0.00012 0.00025 0.00013 1.98962 A14 2.21839 -0.00006 0.00010 -0.00020 -0.00010 2.21830 A15 2.07512 0.00001 0.00003 -0.00004 -0.00002 2.07510 A16 1.98875 0.00021 0.00002 0.00035 0.00037 1.98912 A17 2.21982 -0.00037 -0.00005 -0.00037 -0.00041 2.21940 A18 2.07445 0.00017 0.00003 0.00002 0.00005 2.07451 A19 2.13937 -0.00004 -0.00004 -0.00004 -0.00008 2.13929 A20 2.11482 0.00001 0.00015 -0.00019 -0.00004 2.11478 A21 2.02888 0.00003 -0.00010 0.00022 0.00012 2.02900 A22 2.11496 0.00000 0.00006 -0.00006 0.00000 2.11496 A23 2.13909 -0.00001 0.00004 -0.00011 -0.00008 2.13902 A24 2.02898 0.00001 -0.00009 0.00020 0.00010 2.02908 D1 3.01276 -0.00006 -0.00053 -0.00002 -0.00055 3.01221 D2 -1.26450 0.00001 -0.00063 0.00031 -0.00031 -1.26481 D3 0.84240 0.00006 -0.00035 0.00023 -0.00012 0.84229 D4 -1.26442 0.00000 -0.00057 0.00051 -0.00006 -1.26447 D5 0.74151 0.00007 -0.00067 0.00085 0.00018 0.74169 D6 2.84841 0.00011 -0.00039 0.00076 0.00037 2.84879 D7 0.84301 0.00003 -0.00040 -0.00019 -0.00059 0.84242 D8 2.84894 0.00010 -0.00050 0.00015 -0.00035 2.84858 D9 -1.32735 0.00015 -0.00022 0.00006 -0.00016 -1.32751 D10 1.01868 0.00004 0.00070 -0.00104 -0.00034 1.01834 D11 -2.14361 0.00007 0.00082 -0.00016 0.00065 -2.14296 D12 -0.97907 -0.00003 0.00077 -0.00158 -0.00081 -0.97988 D13 2.14182 0.00000 0.00089 -0.00071 0.00018 2.14200 D14 -3.09276 0.00000 0.00061 -0.00079 -0.00018 -3.09294 D15 0.02813 0.00003 0.00073 0.00008 0.00081 0.02894 D16 -3.09278 0.00000 0.00061 0.00332 0.00393 -3.08885 D17 0.02871 0.00002 0.00081 0.00372 0.00453 0.03324 D18 1.01796 0.00007 0.00079 0.00349 0.00428 1.02224 D19 -2.14374 0.00008 0.00099 0.00389 0.00488 -2.13886 D20 -0.97946 -0.00003 0.00085 0.00293 0.00377 -0.97568 D21 2.14203 -0.00001 0.00104 0.00333 0.00437 2.14640 D22 -3.11929 0.00002 -0.00019 0.00041 0.00022 -3.11907 D23 0.04145 -0.00005 -0.00003 -0.00111 -0.00115 0.04031 D24 0.00070 0.00005 -0.00006 0.00132 0.00126 0.00196 D25 -3.12174 -0.00002 0.00009 -0.00020 -0.00011 -3.12185 D26 0.03958 0.00003 -0.00034 0.00025 -0.00009 0.03949 D27 -3.11939 0.00001 -0.00031 0.00014 -0.00018 -3.11957 D28 -3.12299 0.00004 -0.00014 0.00068 0.00054 -3.12246 D29 0.00122 0.00003 -0.00011 0.00056 0.00045 0.00167 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.009909 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-7.702046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355626 1.006995 1.978214 2 1 0 -3.283384 0.597630 2.368489 3 1 0 -2.632763 1.895801 1.415948 4 6 0 -1.457631 1.445981 3.149062 5 1 0 -0.481328 1.732384 2.767707 6 1 0 -1.886668 2.346854 3.581777 7 6 0 -1.751392 0.023203 0.997636 8 1 0 -2.395027 -0.220779 0.169110 9 6 0 -1.278855 0.446516 4.273256 10 1 0 -0.685946 0.813060 5.094464 11 6 0 -1.778485 -0.768703 4.343344 12 1 0 -2.361958 -1.199154 3.553924 13 1 0 -1.605633 -1.391945 5.200204 14 6 0 -0.554188 -0.519785 1.054076 15 1 0 -0.213467 -1.194564 0.291794 16 1 0 0.126937 -0.332123 1.860313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086568 0.000000 3 H 1.087623 1.736632 0.000000 4 C 1.539477 2.159252 2.141718 0.000000 5 H 2.159278 3.049354 2.546100 1.086566 0.000000 6 H 2.141626 2.546109 2.334721 1.087607 1.736451 7 C 1.514753 2.134527 2.111497 2.596002 2.769028 8 H 2.186741 2.509231 2.468002 3.540750 3.772240 9 C 2.596303 2.769315 3.478175 1.514828 2.134522 10 H 3.540686 3.771477 4.300454 2.186476 2.510144 11 C 3.013309 2.834014 4.049570 2.536549 3.228109 12 H 2.711087 2.341519 3.771342 2.824616 3.570549 13 H 4.086394 3.846019 5.117114 3.504698 4.116131 14 C 2.535797 3.228748 3.207254 3.011546 2.830920 15 H 3.504242 4.116918 4.082532 4.084653 3.843035 16 H 2.823164 3.571131 3.574499 2.708021 2.335710 6 7 8 9 10 6 H 0.000000 7 C 3.477850 0.000000 8 H 4.300868 1.077148 0.000000 9 C 2.111602 3.336491 4.305245 0.000000 10 H 2.466269 4.306165 5.314969 1.077163 0.000000 11 C 3.209109 3.438257 4.254947 1.315788 2.063927 12 H 3.577828 2.898544 3.523531 2.097327 3.038303 13 H 4.083737 4.436831 5.225579 2.084695 2.391454 14 C 4.047518 1.315796 2.064281 3.438314 4.256592 15 H 5.115196 2.084798 2.392177 4.436241 5.226799 16 H 3.767620 2.097281 3.038563 2.899107 3.525898 11 12 13 14 15 11 C 0.000000 12 H 1.071874 0.000000 13 H 1.073553 1.821931 0.000000 14 C 3.518544 3.158926 4.365384 0.000000 15 H 4.364138 3.906088 5.105837 1.073540 0.000000 16 H 3.160171 3.132836 3.908950 1.071992 1.822068 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 0.574293 1.020697 -0.513371 2 1 0 0.161546 0.955174 -1.516355 3 1 0 1.075185 1.984483 -0.457262 4 6 0 -0.573103 1.020812 0.513017 5 1 0 -0.160468 0.953838 1.515948 6 1 0 -1.072642 1.985346 0.458029 7 6 0 1.633120 -0.048606 -0.340302 8 1 0 2.441164 0.016168 -1.049608 9 6 0 -1.633460 -0.046946 0.339127 10 1 0 -2.443077 0.021099 1.046354 11 6 0 -1.663928 -0.995982 -0.571753 12 1 0 -0.882216 -1.128904 -1.292982 13 1 0 -2.477614 -1.694684 -0.619164 14 6 0 1.663185 -0.995330 0.573005 15 1 0 2.475342 -1.695756 0.620918 16 1 0 0.882135 -1.124634 1.295784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3004507 2.5911050 2.1628583 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 223.7207160482 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000329 -0.000114 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715146 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000008180 0.000025293 0.000023932 2 1 0.000043734 0.000017498 0.000007248 3 1 -0.000004166 0.000016877 -0.000011409 4 6 -0.000090208 0.000005612 -0.000013912 5 1 -0.000035630 -0.000016000 0.000003988 6 1 -0.000024490 -0.000000028 0.000032091 7 6 -0.000042020 -0.000069879 0.000081893 8 1 0.000025329 0.000012590 -0.000015700 9 6 0.000153095 0.000050329 0.000002334 10 1 0.000008147 -0.000000987 -0.000000616 11 6 -0.000035508 0.000014383 -0.000041185 12 1 -0.000028296 -0.000020198 -0.000080983 13 1 -0.000007526 0.000001974 0.000007866 14 6 0.000024802 -0.000018853 0.000033362 15 1 0.000007063 -0.000008122 -0.000006284 16 1 -0.000002506 -0.000010489 -0.000022624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153095 RMS 0.000038156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249588 RMS 0.000057987 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -9.26D-07 DEPred=-7.70D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.09D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00212 0.00271 0.01063 0.01292 0.01958 Eigenvalues --- 0.02702 0.02790 0.02929 0.03497 0.04194 Eigenvalues --- 0.05184 0.05291 0.05524 0.09852 0.09995 Eigenvalues --- 0.12921 0.13883 0.14788 0.15847 0.15979 Eigenvalues --- 0.16059 0.16107 0.16244 0.21034 0.22626 Eigenvalues --- 0.23287 0.26000 0.28620 0.31127 0.35726 Eigenvalues --- 0.36474 0.37178 0.37215 0.37229 0.37231 Eigenvalues --- 0.37236 0.37294 0.37415 0.38137 0.43813 Eigenvalues --- 0.54396 0.60400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.19700107D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18671 0.00814 -0.14747 -0.03198 -0.01540 Iteration 1 RMS(Cart)= 0.00152431 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00004 0.00006 -0.00006 0.00001 2.05332 R2 2.05531 0.00002 0.00000 0.00002 0.00001 2.05532 R3 2.90919 -0.00009 0.00010 -0.00017 -0.00007 2.90911 R4 2.86247 0.00002 -0.00011 0.00001 -0.00011 2.86236 R5 2.05331 -0.00004 0.00011 0.00001 0.00012 2.05343 R6 2.05528 0.00002 -0.00004 -0.00001 -0.00005 2.05523 R7 2.86261 -0.00010 -0.00006 -0.00013 -0.00019 2.86242 R8 2.03551 -0.00001 0.00005 0.00001 0.00005 2.03557 R9 2.48649 0.00004 -0.00003 -0.00002 -0.00005 2.48645 R10 2.03554 0.00000 0.00000 -0.00001 0.00000 2.03554 R11 2.48648 0.00002 0.00001 -0.00002 -0.00001 2.48647 R12 2.02555 0.00008 -0.00001 0.00012 0.00011 2.02566 R13 2.02872 0.00000 0.00000 0.00001 0.00001 2.02873 R14 2.02870 0.00001 0.00000 0.00003 0.00003 2.02872 R15 2.02577 -0.00002 0.00005 -0.00003 0.00002 2.02579 A1 1.85042 0.00000 -0.00001 0.00010 0.00010 1.85052 A2 1.90955 0.00001 0.00004 -0.00023 -0.00019 1.90936 A3 1.90543 0.00000 -0.00010 0.00001 -0.00010 1.90534 A4 1.88471 0.00002 0.00007 0.00008 0.00015 1.88486 A5 1.87311 0.00007 0.00010 0.00002 0.00012 1.87323 A6 2.03181 -0.00008 -0.00009 0.00004 -0.00005 2.03176 A7 1.90959 0.00005 -0.00012 -0.00016 -0.00028 1.90930 A8 1.88460 0.00006 0.00008 0.00012 0.00020 1.88481 A9 2.03211 -0.00020 -0.00010 -0.00020 -0.00030 2.03181 A10 1.85017 -0.00001 -0.00008 0.00015 0.00007 1.85024 A11 1.90534 0.00004 -0.00010 0.00001 -0.00009 1.90524 A12 1.87318 0.00008 0.00033 0.00013 0.00046 1.87364 A13 1.98962 0.00001 -0.00015 -0.00003 -0.00019 1.98943 A14 2.21830 0.00002 0.00011 0.00020 0.00031 2.21860 A15 2.07510 -0.00003 0.00005 -0.00017 -0.00012 2.07499 A16 1.98912 0.00012 0.00008 0.00026 0.00033 1.98945 A17 2.21940 -0.00025 -0.00011 -0.00044 -0.00055 2.21885 A18 2.07451 0.00013 0.00004 0.00018 0.00022 2.07472 A19 2.13929 -0.00003 -0.00006 0.00000 -0.00007 2.13922 A20 2.11478 0.00001 0.00018 0.00001 0.00019 2.11497 A21 2.02900 0.00002 -0.00011 -0.00001 -0.00012 2.02887 A22 2.11496 0.00000 0.00007 -0.00001 0.00006 2.11502 A23 2.13902 0.00002 0.00003 0.00014 0.00017 2.13918 A24 2.02908 -0.00001 -0.00009 -0.00014 -0.00023 2.02885 D1 3.01221 -0.00002 -0.00086 0.00138 0.00053 3.01274 D2 -1.26481 0.00002 -0.00096 0.00153 0.00057 -1.26424 D3 0.84229 0.00004 -0.00054 0.00166 0.00112 0.84341 D4 -1.26447 -0.00001 -0.00081 0.00143 0.00062 -1.26385 D5 0.74169 0.00003 -0.00091 0.00158 0.00067 0.74236 D6 2.84879 0.00005 -0.00049 0.00170 0.00122 2.85000 D7 0.84242 0.00003 -0.00069 0.00154 0.00085 0.84327 D8 2.84858 0.00008 -0.00079 0.00169 0.00090 2.84948 D9 -1.32751 0.00010 -0.00037 0.00181 0.00145 -1.32606 D10 1.01834 0.00004 0.00141 0.00037 0.00177 1.02012 D11 -2.14296 0.00004 0.00167 0.00013 0.00180 -2.14116 D12 -0.97988 0.00001 0.00142 0.00023 0.00165 -0.97823 D13 2.14200 0.00001 0.00168 0.00000 0.00168 2.14368 D14 -3.09294 -0.00001 0.00131 0.00009 0.00140 -3.09154 D15 0.02894 -0.00001 0.00157 -0.00014 0.00143 0.03037 D16 -3.08885 -0.00002 0.00142 -0.00261 -0.00119 -3.09003 D17 0.03324 -0.00002 0.00174 -0.00308 -0.00134 0.03189 D18 1.02224 0.00004 0.00175 -0.00224 -0.00050 1.02174 D19 -2.13886 0.00003 0.00207 -0.00272 -0.00065 -2.13952 D20 -0.97568 -0.00001 0.00172 -0.00249 -0.00077 -0.97645 D21 2.14640 -0.00001 0.00204 -0.00296 -0.00093 2.14548 D22 -3.11907 0.00000 -0.00002 -0.00009 -0.00011 -3.11918 D23 0.04031 0.00000 -0.00031 0.00042 0.00011 0.04042 D24 0.00196 0.00000 0.00025 -0.00033 -0.00008 0.00187 D25 -3.12185 0.00000 -0.00004 0.00018 0.00014 -3.12171 D26 0.03949 0.00002 -0.00041 0.00063 0.00022 0.03971 D27 -3.11957 0.00001 -0.00033 0.00050 0.00016 -3.11941 D28 -3.12246 0.00001 -0.00007 0.00013 0.00006 -3.12240 D29 0.00167 0.00001 0.00000 0.00000 0.00000 0.00167 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004447 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-5.096962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355855 1.007258 1.978387 2 1 0 -3.283409 0.597588 2.368834 3 1 0 -2.633330 1.895771 1.415811 4 6 0 -1.458167 1.446782 3.149217 5 1 0 -0.482165 1.734008 2.767535 6 1 0 -1.887772 2.347188 3.582275 7 6 0 -1.751231 0.023284 0.998320 8 1 0 -2.394261 -0.219955 0.169071 9 6 0 -1.278125 0.446747 4.272567 10 1 0 -0.684608 0.812632 5.093629 11 6 0 -1.777823 -0.768488 4.341798 12 1 0 -2.361840 -1.198091 3.552239 13 1 0 -1.604577 -1.392735 5.197850 14 6 0 -0.554580 -0.520769 1.055668 15 1 0 -0.213735 -1.195690 0.293548 16 1 0 0.126063 -0.334159 1.862570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086571 0.000000 3 H 1.087630 1.736702 0.000000 4 C 1.539437 2.159082 2.141797 0.000000 5 H 2.159081 3.049161 2.545749 1.086628 0.000000 6 H 2.141721 2.545848 2.335209 1.087580 1.736526 7 C 1.514697 2.134410 2.111540 2.595880 2.768976 8 H 2.186585 2.509566 2.467349 3.540559 3.771750 9 C 2.595946 2.769137 3.478119 1.514728 2.134413 10 H 3.540576 3.771541 4.300821 2.186614 2.510106 11 C 3.012159 2.832938 4.048650 2.536109 3.227929 12 H 2.709356 2.339701 3.769617 2.823899 3.570174 13 H 4.085257 3.844892 5.116290 3.504453 4.116159 14 C 2.535915 3.228256 3.207892 3.011756 2.831917 15 H 3.504331 4.116498 4.083018 4.084864 3.843930 16 H 2.823602 3.570568 3.575812 2.708689 2.337995 6 7 8 9 10 6 H 0.000000 7 C 3.477930 0.000000 8 H 4.300781 1.077175 0.000000 9 C 2.111836 3.335243 4.304525 0.000000 10 H 2.467116 4.304918 5.314172 1.077161 0.000000 11 C 3.208801 3.436052 4.253532 1.315784 2.064052 12 H 3.576961 2.896050 3.521878 2.097332 3.038420 13 H 4.083786 4.434262 5.223757 2.084805 2.391830 14 C 4.048002 1.315772 2.064211 3.436284 4.254409 15 H 5.115673 2.084825 2.392121 4.434312 5.224544 16 H 3.768626 2.097362 3.038588 2.896488 3.523075 11 12 13 14 15 11 C 0.000000 12 H 1.071932 0.000000 13 H 1.073557 1.821914 0.000000 14 C 3.515158 3.155601 4.361249 0.000000 15 H 4.360871 3.903002 5.101515 1.073555 0.000000 16 H 3.155946 3.129061 3.903818 1.072003 1.821957 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 0.574079 1.021303 -0.512952 2 1 0 0.161690 0.955599 -1.516075 3 1 0 1.074965 1.985093 -0.456732 4 6 0 -0.573836 1.021368 0.512795 5 1 0 -0.161396 0.955100 1.515921 6 1 0 -1.073981 1.985521 0.457176 7 6 0 1.632661 -0.048084 -0.339398 8 1 0 2.441738 0.017668 -1.047478 9 6 0 -1.632858 -0.047591 0.339007 10 1 0 -2.442626 0.019168 1.046182 11 6 0 -1.661750 -0.996284 -0.572275 12 1 0 -0.879584 -1.127751 -1.293364 13 1 0 -2.474327 -1.696236 -0.620321 14 6 0 1.661692 -0.995931 0.572743 15 1 0 2.473888 -1.696316 0.620895 16 1 0 0.879703 -1.126537 1.294285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979987 2.5941833 2.1641984 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 223.7498106699 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000203 -0.000122 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715732 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000010272 0.000032120 0.000064982 2 1 0.000022230 0.000029570 -0.000014101 3 1 0.000003651 0.000007536 -0.000001709 4 6 0.000037334 0.000019367 -0.000115163 5 1 -0.000061845 -0.000010690 0.000023384 6 1 -0.000035623 -0.000002605 0.000054137 7 6 -0.000085765 -0.000063431 -0.000008007 8 1 0.000035166 0.000008247 -0.000005626 9 6 0.000089507 0.000033130 0.000039182 10 1 0.000001512 -0.000002527 -0.000005219 11 6 -0.000056166 -0.000041509 -0.000019425 12 1 -0.000001533 -0.000000670 -0.000033411 13 1 0.000006216 0.000013582 0.000012228 14 6 0.000091619 -0.000038839 0.000048899 15 1 -0.000013077 0.000002150 -0.000014948 16 1 -0.000022956 0.000014569 -0.000025203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115163 RMS 0.000039528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088726 RMS 0.000026704 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -5.86D-07 DEPred=-5.10D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.53D-03 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00239 0.00256 0.00845 0.01284 0.01932 Eigenvalues --- 0.02687 0.02798 0.02913 0.03607 0.04535 Eigenvalues --- 0.05131 0.05305 0.05375 0.09894 0.10171 Eigenvalues --- 0.13361 0.14404 0.15010 0.15787 0.15965 Eigenvalues --- 0.16046 0.16137 0.16321 0.20824 0.22306 Eigenvalues --- 0.23961 0.24763 0.28712 0.31318 0.35079 Eigenvalues --- 0.36771 0.37192 0.37212 0.37231 0.37231 Eigenvalues --- 0.37266 0.37290 0.37455 0.38904 0.39867 Eigenvalues --- 0.54246 0.61832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15358949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62040 -0.56113 -0.27737 0.16667 0.05143 Iteration 1 RMS(Cart)= 0.00154013 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00004 -0.00006 -0.00002 -0.00008 2.05324 R2 2.05532 0.00001 -0.00003 0.00002 0.00000 2.05532 R3 2.90911 -0.00004 -0.00015 0.00004 -0.00010 2.90901 R4 2.86236 0.00006 0.00002 0.00009 0.00012 2.86248 R5 2.05343 -0.00007 -0.00003 -0.00007 -0.00010 2.05333 R6 2.05523 0.00003 -0.00003 0.00007 0.00004 2.05526 R7 2.86242 0.00000 -0.00002 0.00014 0.00012 2.86254 R8 2.03557 -0.00002 -0.00002 -0.00001 -0.00003 2.03554 R9 2.48645 0.00006 -0.00001 0.00010 0.00008 2.48653 R10 2.03554 0.00000 -0.00001 -0.00001 -0.00003 2.03551 R11 2.48647 0.00004 -0.00002 0.00012 0.00010 2.48657 R12 2.02566 0.00003 0.00010 -0.00008 0.00002 2.02568 R13 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R14 2.02872 0.00001 0.00002 0.00000 0.00002 2.02874 R15 2.02579 -0.00003 -0.00004 -0.00002 -0.00006 2.02573 A1 1.85052 -0.00001 0.00016 -0.00015 0.00001 1.85053 A2 1.90936 0.00001 -0.00018 0.00026 0.00008 1.90944 A3 1.90534 0.00000 0.00003 0.00000 0.00003 1.90536 A4 1.88486 0.00000 0.00009 -0.00015 -0.00006 1.88480 A5 1.87323 0.00003 0.00003 -0.00001 0.00002 1.87325 A6 2.03176 -0.00004 -0.00009 0.00003 -0.00007 2.03170 A7 1.90930 0.00002 -0.00017 0.00021 0.00004 1.90935 A8 1.88481 0.00003 0.00006 -0.00011 -0.00005 1.88476 A9 2.03181 -0.00006 -0.00017 0.00011 -0.00006 2.03176 A10 1.85024 0.00000 0.00024 -0.00005 0.00019 1.85043 A11 1.90524 0.00001 -0.00001 0.00012 0.00011 1.90536 A12 1.87364 0.00000 0.00010 -0.00032 -0.00022 1.87342 A13 1.98943 0.00003 0.00008 0.00004 0.00012 1.98955 A14 2.21860 -0.00002 0.00001 -0.00005 -0.00004 2.21857 A15 2.07499 -0.00001 -0.00010 0.00000 -0.00009 2.07489 A16 1.98945 0.00004 0.00024 -0.00008 0.00015 1.98961 A17 2.21885 -0.00009 -0.00036 0.00011 -0.00024 2.21861 A18 2.07472 0.00004 0.00011 -0.00003 0.00008 2.07481 A19 2.13922 -0.00001 -0.00002 -0.00001 -0.00002 2.13919 A20 2.11497 -0.00001 -0.00008 0.00000 -0.00007 2.11489 A21 2.02887 0.00002 0.00010 0.00000 0.00009 2.02897 A22 2.11502 -0.00002 -0.00005 -0.00005 -0.00009 2.11493 A23 2.13918 -0.00001 0.00002 -0.00001 0.00001 2.13920 A24 2.02885 0.00002 0.00003 0.00005 0.00009 2.02893 D1 3.01274 0.00000 0.00078 0.00212 0.00290 3.01564 D2 -1.26424 0.00003 0.00101 0.00212 0.00312 -1.26111 D3 0.84341 0.00001 0.00107 0.00169 0.00276 0.84616 D4 -1.26385 0.00000 0.00093 0.00199 0.00292 -1.26093 D5 0.74236 0.00003 0.00115 0.00199 0.00314 0.74550 D6 2.85000 0.00001 0.00121 0.00156 0.00277 2.85278 D7 0.84327 0.00002 0.00097 0.00188 0.00285 0.84612 D8 2.84948 0.00005 0.00119 0.00188 0.00307 2.85255 D9 -1.32606 0.00003 0.00126 0.00145 0.00271 -1.32336 D10 1.02012 0.00001 -0.00013 -0.00078 -0.00091 1.01920 D11 -2.14116 0.00000 -0.00040 -0.00122 -0.00161 -2.14277 D12 -0.97823 0.00001 -0.00034 -0.00060 -0.00094 -0.97918 D13 2.14368 0.00000 -0.00061 -0.00103 -0.00164 2.14203 D14 -3.09154 0.00000 -0.00042 -0.00041 -0.00083 -3.09237 D15 0.03037 -0.00001 -0.00069 -0.00085 -0.00153 0.02884 D16 -3.09003 0.00000 -0.00120 -0.00035 -0.00155 -3.09159 D17 0.03189 -0.00001 -0.00159 -0.00034 -0.00193 0.02996 D18 1.02174 0.00001 -0.00083 -0.00083 -0.00166 1.02008 D19 -2.13952 0.00000 -0.00123 -0.00082 -0.00204 -2.14156 D20 -0.97645 0.00000 -0.00116 -0.00067 -0.00182 -0.97828 D21 2.14548 -0.00001 -0.00155 -0.00065 -0.00220 2.14327 D22 -3.11918 0.00001 0.00034 0.00023 0.00057 -3.11862 D23 0.04042 -0.00001 -0.00011 0.00030 0.00019 0.04061 D24 0.00187 0.00000 0.00006 -0.00022 -0.00016 0.00171 D25 -3.12171 -0.00002 -0.00039 -0.00015 -0.00054 -3.12225 D26 0.03971 0.00001 0.00062 -0.00003 0.00059 0.04030 D27 -3.11941 0.00001 0.00061 -0.00029 0.00031 -3.11909 D28 -3.12240 0.00001 0.00021 -0.00001 0.00020 -3.12220 D29 0.00167 0.00000 0.00020 -0.00028 -0.00008 0.00159 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003998 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-2.616071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355922 1.007865 1.978253 2 1 0 -3.284126 0.599399 2.368300 3 1 0 -2.632103 1.896273 1.414878 4 6 0 -1.458595 1.447349 3.149303 5 1 0 -0.483046 1.736124 2.767787 6 1 0 -1.889391 2.346701 3.583414 7 6 0 -1.751498 0.022586 0.999279 8 1 0 -2.394400 -0.221367 0.170160 9 6 0 -1.277335 0.446436 4.271762 10 1 0 -0.682886 0.811529 5.092483 11 6 0 -1.777523 -0.768677 4.340570 12 1 0 -2.362323 -1.197490 3.551145 13 1 0 -1.603643 -1.393603 5.196006 14 6 0 -0.554737 -0.521289 1.057030 15 1 0 -0.213926 -1.196801 0.295406 16 1 0 0.126037 -0.333665 1.863543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086528 0.000000 3 H 1.087628 1.736672 0.000000 4 C 1.539383 2.159061 2.141701 0.000000 5 H 2.159025 3.049226 2.544495 1.086573 0.000000 6 H 2.141652 2.544572 2.336034 1.087599 1.736622 7 C 1.514759 2.134451 2.111608 2.595832 2.769983 8 H 2.186708 2.509400 2.467838 3.540570 3.772627 9 C 2.595908 2.770158 3.478392 1.514792 2.134509 10 H 3.540625 3.772614 4.301266 2.186764 2.509785 11 C 3.011841 2.833960 4.048695 2.536060 3.228520 12 H 2.708804 2.340438 3.769321 2.823716 3.570913 13 H 4.084961 3.846037 5.116438 3.504431 4.116695 14 C 2.535988 3.228767 3.207508 3.011661 2.833327 15 H 3.504380 4.116960 4.082634 4.084784 3.845406 16 H 2.823648 3.571358 3.575088 2.708551 2.339374 6 7 8 9 10 6 H 0.000000 7 C 3.478258 0.000000 8 H 4.301199 1.077160 0.000000 9 C 2.111739 3.333711 4.303131 0.000000 10 H 2.467730 4.303334 5.312760 1.077146 0.000000 11 C 3.208017 3.433802 4.251164 1.315835 2.064135 12 H 3.575750 2.893737 3.519219 2.097375 3.038485 13 H 4.083133 4.431701 5.220973 2.084814 2.391886 14 C 4.048368 1.315817 2.064183 3.434115 4.251789 15 H 5.116111 2.084820 2.391992 4.431984 5.221615 16 H 3.768855 2.097381 3.038546 2.894397 3.520210 11 12 13 14 15 11 C 0.000000 12 H 1.071944 0.000000 13 H 1.073563 1.821984 0.000000 14 C 3.512555 3.153605 4.358011 0.000000 15 H 4.357921 3.900699 5.097639 1.073564 0.000000 16 H 3.154114 3.128279 3.901355 1.071969 1.821986 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 0.574301 1.022036 -0.512532 2 1 0 0.162589 0.957728 -1.515976 3 1 0 1.075950 1.985346 -0.454938 4 6 0 -0.574224 1.022036 0.512451 5 1 0 -0.162415 0.957347 1.515880 6 1 0 -1.075481 1.985539 0.455225 7 6 0 1.631879 -0.048482 -0.339282 8 1 0 2.441124 0.016654 -1.047203 9 6 0 -1.632099 -0.048205 0.339010 10 1 0 -2.441704 0.017399 1.046456 11 6 0 -1.660185 -0.996535 -0.572747 12 1 0 -0.877957 -1.126891 -1.293990 13 1 0 -2.472006 -1.697376 -0.620802 14 6 0 1.660250 -0.996271 0.573004 15 1 0 2.472021 -1.697161 0.621183 16 1 0 0.878348 -1.126059 1.294740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945331 2.5968478 2.1654659 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 223.7679119343 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000154 -0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716109 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022509 -0.000005435 0.000034611 2 1 0.000004095 0.000010277 0.000006316 3 1 -0.000002464 0.000010724 -0.000006859 4 6 0.000008991 -0.000013334 -0.000044827 5 1 -0.000030363 -0.000006451 0.000012685 6 1 -0.000015963 0.000014206 0.000027618 7 6 -0.000007793 -0.000020309 -0.000024664 8 1 0.000009650 -0.000001973 0.000003540 9 6 0.000015821 -0.000024284 0.000003354 10 1 0.000001729 0.000005131 -0.000001336 11 6 -0.000008405 0.000011515 -0.000002947 12 1 -0.000000024 0.000007286 -0.000007174 13 1 -0.000001337 0.000008777 0.000006693 14 6 0.000032903 0.000004873 0.000002560 15 1 -0.000012086 -0.000003301 -0.000001657 16 1 -0.000017265 0.000002298 -0.000007913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044827 RMS 0.000015020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033428 RMS 0.000010700 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -3.76D-07 DEPred=-2.62D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.05D-02 DXMaxT set to 1.25D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00189 0.00242 0.00856 0.01346 0.01956 Eigenvalues --- 0.02738 0.02803 0.02924 0.03577 0.04459 Eigenvalues --- 0.05164 0.05272 0.05448 0.09912 0.10169 Eigenvalues --- 0.13328 0.14313 0.15101 0.15668 0.15988 Eigenvalues --- 0.16022 0.16130 0.16208 0.20452 0.21979 Eigenvalues --- 0.23722 0.25704 0.28371 0.30998 0.34870 Eigenvalues --- 0.36604 0.37195 0.37218 0.37231 0.37232 Eigenvalues --- 0.37272 0.37316 0.37481 0.37658 0.41087 Eigenvalues --- 0.54167 0.62749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.86910320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14077 0.02360 -0.34045 0.07042 0.10566 Iteration 1 RMS(Cart)= 0.00102022 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 -0.00001 -0.00005 0.00003 -0.00002 2.05322 R2 2.05532 0.00001 0.00001 0.00003 0.00004 2.05536 R3 2.90901 -0.00002 -0.00005 -0.00007 -0.00012 2.90890 R4 2.86248 0.00003 0.00010 -0.00002 0.00008 2.86256 R5 2.05333 -0.00003 -0.00008 -0.00002 -0.00010 2.05322 R6 2.05526 0.00003 0.00004 0.00006 0.00010 2.05536 R7 2.86254 -0.00001 0.00003 -0.00004 0.00000 2.86254 R8 2.03554 -0.00001 -0.00002 0.00000 -0.00002 2.03552 R9 2.48653 0.00000 0.00007 -0.00008 -0.00001 2.48653 R10 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.48657 -0.00002 0.00005 -0.00010 -0.00004 2.48653 R12 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 R13 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R14 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R15 2.02573 -0.00002 -0.00004 -0.00001 -0.00004 2.02569 A1 1.85053 0.00000 -0.00002 -0.00003 -0.00005 1.85048 A2 1.90944 -0.00002 -0.00012 0.00009 -0.00004 1.90941 A3 1.90536 0.00000 0.00001 0.00005 0.00006 1.90542 A4 1.88480 0.00000 0.00006 -0.00009 -0.00003 1.88477 A5 1.87325 -0.00001 0.00003 -0.00005 -0.00002 1.87323 A6 2.03170 0.00002 0.00004 0.00002 0.00007 2.03176 A7 1.90935 0.00000 -0.00003 0.00009 0.00006 1.90941 A8 1.88476 0.00001 0.00007 -0.00004 0.00003 1.88479 A9 2.03176 0.00000 -0.00002 0.00000 -0.00002 2.03174 A10 1.85043 0.00000 0.00008 -0.00004 0.00004 1.85048 A11 1.90536 0.00000 0.00006 -0.00002 0.00004 1.90540 A12 1.87342 -0.00001 -0.00015 -0.00001 -0.00015 1.87326 A13 1.98955 0.00001 0.00006 -0.00002 0.00004 1.98959 A14 2.21857 0.00000 -0.00003 0.00001 -0.00001 2.21856 A15 2.07489 -0.00001 -0.00004 0.00002 -0.00003 2.07487 A16 1.98961 0.00000 0.00004 -0.00003 0.00001 1.98961 A17 2.21861 -0.00002 -0.00009 0.00000 -0.00009 2.21852 A18 2.07481 0.00001 0.00004 0.00003 0.00007 2.07488 A19 2.13919 -0.00001 -0.00001 -0.00004 -0.00004 2.13915 A20 2.11489 0.00000 -0.00006 0.00004 -0.00002 2.11487 A21 2.02897 0.00001 0.00007 0.00000 0.00007 2.02904 A22 2.11493 -0.00001 -0.00005 -0.00001 -0.00006 2.11487 A23 2.13920 -0.00001 -0.00001 -0.00001 -0.00003 2.13917 A24 2.02893 0.00001 0.00005 0.00003 0.00008 2.02902 D1 3.01564 0.00000 0.00073 0.00039 0.00111 3.01676 D2 -1.26111 0.00001 0.00084 0.00037 0.00121 -1.25990 D3 0.84616 0.00000 0.00069 0.00033 0.00102 0.84719 D4 -1.26093 0.00000 0.00068 0.00034 0.00102 -1.25991 D5 0.74550 0.00000 0.00079 0.00033 0.00112 0.74662 D6 2.85278 -0.00001 0.00064 0.00029 0.00093 2.85371 D7 0.84612 0.00000 0.00079 0.00023 0.00102 0.84714 D8 2.85255 0.00000 0.00091 0.00021 0.00112 2.85367 D9 -1.32336 -0.00001 0.00075 0.00017 0.00093 -1.32243 D10 1.01920 0.00000 -0.00061 -0.00042 -0.00103 1.01817 D11 -2.14277 0.00000 -0.00090 -0.00009 -0.00100 -2.14376 D12 -0.97918 0.00000 -0.00061 -0.00038 -0.00099 -0.98017 D13 2.14203 0.00000 -0.00090 -0.00006 -0.00096 2.14108 D14 -3.09237 0.00000 -0.00074 -0.00024 -0.00098 -3.09335 D15 0.02884 -0.00001 -0.00103 0.00008 -0.00095 0.02789 D16 -3.09159 0.00000 -0.00124 -0.00054 -0.00178 -3.09336 D17 0.02996 -0.00001 -0.00152 -0.00087 -0.00239 0.02757 D18 1.02008 0.00000 -0.00123 -0.00065 -0.00188 1.01820 D19 -2.14156 -0.00001 -0.00151 -0.00098 -0.00249 -2.14405 D20 -0.97828 0.00000 -0.00128 -0.00059 -0.00187 -0.98014 D21 2.14327 -0.00001 -0.00156 -0.00092 -0.00248 2.14079 D22 -3.11862 0.00000 -0.00005 -0.00002 -0.00008 -3.11869 D23 0.04061 0.00000 0.00020 -0.00020 0.00000 0.04061 D24 0.00171 -0.00001 -0.00035 0.00032 -0.00004 0.00167 D25 -3.12225 0.00000 -0.00010 0.00014 0.00004 -3.12221 D26 0.04030 0.00000 0.00029 0.00016 0.00045 0.04075 D27 -3.11909 0.00001 0.00021 0.00040 0.00061 -3.11848 D28 -3.12220 0.00000 -0.00001 -0.00018 -0.00019 -3.12239 D29 0.00159 0.00000 -0.00009 0.00006 -0.00003 0.00156 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004056 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-5.611043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355797 1.007750 1.978224 2 1 0 -3.284122 0.599491 2.368171 3 1 0 -2.631798 1.896139 1.414687 4 6 0 -1.458710 1.447306 3.149351 5 1 0 -0.483432 1.736953 2.767956 6 1 0 -1.890158 2.346135 3.584029 7 6 0 -1.751309 0.022285 0.999414 8 1 0 -2.394449 -0.222446 0.170724 9 6 0 -1.276745 0.446030 4.271369 10 1 0 -0.681035 0.810535 5.091436 11 6 0 -1.778240 -0.768489 4.340720 12 1 0 -2.364470 -1.196555 3.551950 13 1 0 -1.604171 -1.393583 5.195997 14 6 0 -0.554241 -0.520937 1.056877 15 1 0 -0.213509 -1.196687 0.295430 16 1 0 0.126771 -0.332558 1.862982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.158973 3.049182 2.544042 1.086519 0.000000 6 H 2.141659 2.544054 2.336358 1.087652 1.736650 7 C 1.514799 2.134521 2.111644 2.595867 2.770440 8 H 2.186763 2.509158 2.468235 3.540606 3.773174 9 C 2.595842 2.770429 3.478450 1.514790 2.134497 10 H 3.540595 3.773165 4.301452 2.186767 2.509154 11 C 3.011642 2.833726 4.048515 2.535983 3.229141 12 H 2.708440 2.339417 3.768834 2.823559 3.571893 13 H 4.084777 3.845930 5.116306 3.504364 4.117243 14 C 2.536014 3.229102 3.207261 3.011725 2.833879 15 H 3.504388 4.117181 4.082454 4.084861 3.846101 16 H 2.823624 3.571852 3.574599 2.708581 2.339702 6 7 8 9 10 6 H 0.000000 7 C 3.478476 0.000000 8 H 4.301461 1.077148 0.000000 9 C 2.111661 3.333236 4.302489 0.000000 10 H 2.468263 4.302496 5.311896 1.077146 0.000000 11 C 3.207178 3.433712 4.250499 1.315813 2.064158 12 H 3.574444 2.894301 3.518874 2.097330 3.038483 13 H 4.082367 4.431438 5.220102 2.084783 2.391914 14 C 4.048613 1.315812 2.064153 3.433656 4.250478 15 H 5.116407 2.084782 2.391902 4.431375 5.220077 16 H 3.769006 2.097343 3.038488 2.894198 3.518825 11 12 13 14 15 11 C 0.000000 12 H 1.071944 0.000000 13 H 1.073564 1.822022 0.000000 14 C 3.513272 3.155752 4.358460 0.000000 15 H 4.358453 3.902762 5.097868 1.073564 0.000000 16 H 3.155676 3.131355 3.902681 1.071946 1.822012 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 0.574176 1.022012 -0.512508 2 1 0 0.162344 0.958043 -1.515915 3 1 0 1.075978 1.985259 -0.454756 4 6 0 -0.574233 1.022016 0.512514 5 1 0 -0.162398 0.958131 1.515925 6 1 0 -1.076100 1.985226 0.454710 7 6 0 1.631671 -0.048699 -0.339594 8 1 0 2.440371 0.015875 -1.048171 9 6 0 -1.631617 -0.048805 0.339681 10 1 0 -2.440337 0.015732 1.048237 11 6 0 -1.660497 -0.996043 -0.573155 12 1 0 -0.879173 -1.125122 -1.295605 13 1 0 -2.472128 -1.697117 -0.621010 14 6 0 1.660523 -0.996073 0.573101 15 1 0 2.472158 -1.697148 0.620881 16 1 0 0.879150 -1.125323 1.295472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966210 2.1657663 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 223.7686967766 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000076 -0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716166 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006359 0.000008972 -0.000000624 2 1 0.000000310 -0.000000457 -0.000002141 3 1 -0.000001838 0.000001420 0.000000197 4 6 0.000006345 -0.000003774 -0.000010060 5 1 -0.000001599 0.000001416 -0.000001464 6 1 -0.000000784 -0.000000715 0.000001593 7 6 -0.000013680 -0.000011942 0.000005347 8 1 0.000001155 0.000004575 -0.000001478 9 6 -0.000009709 0.000007441 0.000011385 10 1 0.000005250 -0.000000760 -0.000002904 11 6 -0.000008451 -0.000004998 0.000007072 12 1 0.000003944 -0.000002968 -0.000002078 13 1 0.000003919 -0.000000946 -0.000003192 14 6 0.000013366 0.000002828 -0.000003748 15 1 -0.000001968 0.000000009 0.000000537 16 1 -0.000002618 -0.000000101 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013680 RMS 0.000005424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009849 RMS 0.000003094 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -5.75D-08 DEPred=-5.61D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 1.25D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00172 0.00247 0.00820 0.01473 0.01939 Eigenvalues --- 0.02800 0.02835 0.02929 0.03556 0.04519 Eigenvalues --- 0.05146 0.05257 0.05413 0.09931 0.10061 Eigenvalues --- 0.13173 0.14227 0.14848 0.15842 0.15991 Eigenvalues --- 0.16065 0.16097 0.16325 0.20780 0.22066 Eigenvalues --- 0.24154 0.25482 0.28051 0.31364 0.35321 Eigenvalues --- 0.36523 0.37160 0.37210 0.37230 0.37232 Eigenvalues --- 0.37268 0.37369 0.37419 0.37637 0.39910 Eigenvalues --- 0.54225 0.62843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.92231599D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77722 0.31795 -0.12965 -0.01752 0.05199 Iteration 1 RMS(Cart)= 0.00005845 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R2 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R3 2.90890 0.00000 0.00002 -0.00003 -0.00001 2.90888 R4 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R5 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05322 R6 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R7 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R8 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R9 2.48653 0.00001 0.00002 -0.00001 0.00001 2.48653 R10 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.48653 0.00001 0.00003 -0.00002 0.00001 2.48653 R12 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 R13 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 A1 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A2 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90940 A3 1.90542 0.00000 -0.00001 0.00000 -0.00001 1.90541 A4 1.88477 0.00000 0.00001 0.00000 0.00000 1.88477 A5 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A6 2.03176 0.00000 0.00001 0.00000 0.00000 2.03177 A7 1.90941 0.00000 0.00000 0.00000 -0.00001 1.90940 A8 1.88479 0.00000 -0.00001 0.00000 -0.00001 1.88478 A9 2.03174 0.00001 0.00003 0.00000 0.00003 2.03177 A10 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A11 1.90540 0.00000 0.00001 0.00000 0.00001 1.90541 A12 1.87326 0.00000 -0.00003 0.00000 -0.00003 1.87323 A13 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A14 2.21856 0.00000 -0.00001 -0.00001 -0.00002 2.21854 A15 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A16 1.98961 0.00000 -0.00002 0.00000 -0.00001 1.98960 A17 2.21852 0.00001 0.00004 -0.00002 0.00001 2.21853 A18 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07488 A19 2.13915 0.00000 0.00001 -0.00001 0.00000 2.13915 A20 2.11487 0.00000 -0.00001 0.00000 -0.00001 2.11487 A21 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 A22 2.11487 0.00000 0.00000 -0.00001 0.00000 2.11487 A23 2.13917 0.00000 0.00001 -0.00002 -0.00002 2.13915 A24 2.02902 0.00000 -0.00001 0.00003 0.00002 2.02904 D1 3.01676 0.00000 0.00004 -0.00002 0.00001 3.01677 D2 -1.25990 0.00000 0.00002 -0.00002 0.00001 -1.25990 D3 0.84719 0.00000 0.00000 -0.00002 -0.00002 0.84717 D4 -1.25991 0.00000 0.00003 -0.00002 0.00001 -1.25990 D5 0.74662 0.00000 0.00002 -0.00001 0.00000 0.74662 D6 2.85371 0.00000 -0.00001 -0.00002 -0.00002 2.85368 D7 0.84714 0.00000 0.00005 -0.00001 0.00003 0.84717 D8 2.85367 0.00000 0.00003 0.00000 0.00003 2.85369 D9 -1.32243 0.00000 0.00001 -0.00001 0.00000 -1.32243 D10 1.01817 0.00000 0.00010 -0.00004 0.00006 1.01823 D11 -2.14376 0.00000 -0.00003 -0.00011 -0.00014 -2.14390 D12 -0.98017 0.00000 0.00012 -0.00006 0.00006 -0.98011 D13 2.14108 0.00000 -0.00001 -0.00013 -0.00014 2.14094 D14 -3.09335 0.00000 0.00010 -0.00006 0.00004 -3.09331 D15 0.02789 0.00000 -0.00003 -0.00013 -0.00015 0.02774 D16 -3.09336 0.00000 0.00008 -0.00016 -0.00008 -3.09344 D17 0.02757 0.00000 0.00016 0.00000 0.00015 0.02773 D18 1.01820 0.00000 0.00005 -0.00016 -0.00010 1.01810 D19 -2.14405 0.00000 0.00013 0.00000 0.00013 -2.14392 D20 -0.98014 0.00000 0.00007 -0.00017 -0.00010 -0.98024 D21 2.14079 0.00000 0.00015 -0.00001 0.00014 2.14093 D22 -3.11869 0.00000 0.00006 0.00001 0.00007 -3.11862 D23 0.04061 0.00000 0.00007 0.00008 0.00015 0.04077 D24 0.00167 0.00000 -0.00007 -0.00006 -0.00013 0.00154 D25 -3.12221 0.00000 -0.00006 0.00001 -0.00005 -3.12226 D26 0.04075 0.00000 -0.00005 0.00005 0.00000 0.04075 D27 -3.11848 -0.00001 -0.00010 -0.00012 -0.00022 -3.11870 D28 -3.12239 0.00001 0.00003 0.00022 0.00025 -3.12215 D29 0.00156 0.00000 -0.00003 0.00005 0.00003 0.00159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.666766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9893 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.3281 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.4114 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4009 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.9904 -DE/DX = 0.0 ! ! A9 A(1,4,9) 116.4101 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0245 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.1711 -DE/DX = 0.0 ! ! A12 A(6,4,9) 107.33 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9952 -DE/DX = 0.0 ! ! A14 A(1,7,14) 127.1139 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.881 -DE/DX = 0.0 ! ! A16 A(4,9,10) 113.9964 -DE/DX = 0.0 ! ! A17 A(4,9,11) 127.1117 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8817 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.5642 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1734 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2552 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.1733 -DE/DX = 0.0 ! ! A23 A(7,14,16) 122.5654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2541 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 172.8474 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -72.1871 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 48.5403 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -72.1875 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 42.7781 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 163.5054 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 48.5374 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 163.503 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -75.7697 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 58.3371 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -122.8286 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -56.1595 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) 122.6747 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -177.2361 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 1.5982 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -177.2366 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 1.5798 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 58.3387 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -122.8448 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -56.158 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 122.6584 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -178.6879 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 2.3269 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.0959 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -178.8894 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 2.3349 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -178.6757 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -178.9 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.0894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355797 1.007750 1.978224 2 1 0 -3.284122 0.599491 2.368171 3 1 0 -2.631798 1.896139 1.414687 4 6 0 -1.458710 1.447306 3.149351 5 1 0 -0.483432 1.736953 2.767956 6 1 0 -1.890158 2.346135 3.584029 7 6 0 -1.751309 0.022285 0.999414 8 1 0 -2.394449 -0.222446 0.170724 9 6 0 -1.276745 0.446030 4.271369 10 1 0 -0.681035 0.810535 5.091436 11 6 0 -1.778240 -0.768489 4.340720 12 1 0 -2.364470 -1.196555 3.551950 13 1 0 -1.604171 -1.393583 5.195997 14 6 0 -0.554241 -0.520937 1.056877 15 1 0 -0.213509 -1.196687 0.295430 16 1 0 0.126771 -0.332558 1.862982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.158973 3.049182 2.544042 1.086519 0.000000 6 H 2.141659 2.544054 2.336358 1.087652 1.736650 7 C 1.514799 2.134521 2.111644 2.595867 2.770440 8 H 2.186763 2.509158 2.468235 3.540606 3.773174 9 C 2.595842 2.770429 3.478450 1.514790 2.134497 10 H 3.540595 3.773165 4.301452 2.186767 2.509154 11 C 3.011642 2.833726 4.048515 2.535983 3.229141 12 H 2.708440 2.339417 3.768834 2.823559 3.571893 13 H 4.084777 3.845930 5.116306 3.504364 4.117243 14 C 2.536014 3.229102 3.207261 3.011725 2.833879 15 H 3.504388 4.117181 4.082454 4.084861 3.846101 16 H 2.823624 3.571852 3.574599 2.708581 2.339702 6 7 8 9 10 6 H 0.000000 7 C 3.478476 0.000000 8 H 4.301461 1.077148 0.000000 9 C 2.111661 3.333236 4.302489 0.000000 10 H 2.468263 4.302496 5.311896 1.077146 0.000000 11 C 3.207178 3.433712 4.250499 1.315813 2.064158 12 H 3.574444 2.894301 3.518874 2.097330 3.038483 13 H 4.082367 4.431438 5.220102 2.084783 2.391914 14 C 4.048613 1.315812 2.064153 3.433656 4.250478 15 H 5.116407 2.084782 2.391902 4.431375 5.220077 16 H 3.769006 2.097343 3.038488 2.894198 3.518825 11 12 13 14 15 11 C 0.000000 12 H 1.071944 0.000000 13 H 1.073564 1.822022 0.000000 14 C 3.513272 3.155752 4.358460 0.000000 15 H 4.358453 3.902762 5.097868 1.073564 0.000000 16 H 3.155676 3.131355 3.902681 1.071946 1.822012 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 0.574176 1.022012 -0.512508 2 1 0 0.162344 0.958043 -1.515915 3 1 0 1.075978 1.985259 -0.454756 4 6 0 -0.574233 1.022016 0.512514 5 1 0 -0.162398 0.958131 1.515925 6 1 0 -1.076100 1.985226 0.454710 7 6 0 1.631671 -0.048699 -0.339594 8 1 0 2.440371 0.015875 -1.048171 9 6 0 -1.631617 -0.048805 0.339681 10 1 0 -2.440337 0.015732 1.048237 11 6 0 -1.660497 -0.996043 -0.573155 12 1 0 -0.879173 -1.125122 -1.295605 13 1 0 -2.472128 -1.697117 -0.621010 14 6 0 1.660523 -0.996073 0.573101 15 1 0 2.472158 -1.697148 0.620881 16 1 0 0.879150 -1.125323 1.295472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966210 2.1657663 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429629 0.382910 0.390267 0.257389 -0.042173 -0.041960 2 H 0.382910 0.509663 -0.028477 -0.042172 0.003378 -0.001062 3 H 0.390267 -0.028477 0.506699 -0.041962 -0.001063 -0.003292 4 C 0.257389 -0.042172 -0.041962 5.429631 0.382909 0.390268 5 H -0.042173 0.003378 -0.001063 0.382909 0.509666 -0.028476 6 H -0.041960 -0.001062 -0.003292 0.390268 -0.028476 0.506691 7 C 0.268258 -0.048610 -0.050670 -0.072131 -0.002277 0.003273 8 H -0.042424 -0.000360 -0.000823 0.002273 0.000023 -0.000028 9 C -0.072134 -0.002278 0.003273 0.268253 -0.048613 -0.050667 10 H 0.002273 0.000023 -0.000028 -0.042422 -0.000361 -0.000822 11 C -0.003164 0.002151 -0.000034 -0.069820 0.000876 0.001055 12 H -0.001318 0.000036 0.000093 -0.002900 0.000042 0.000025 13 H 0.000014 -0.000044 0.000000 0.002538 -0.000053 -0.000058 14 C -0.069813 0.000874 0.001057 -0.003162 0.002151 -0.000034 15 H 0.002537 -0.000053 -0.000058 0.000014 -0.000044 0.000000 16 H -0.002900 0.000042 0.000025 -0.001317 0.000036 0.000093 7 8 9 10 11 12 1 C 0.268258 -0.042424 -0.072134 0.002273 -0.003164 -0.001318 2 H -0.048610 -0.000360 -0.002278 0.000023 0.002151 0.000036 3 H -0.050670 -0.000823 0.003273 -0.000028 -0.000034 0.000093 4 C -0.072131 0.002273 0.268253 -0.042422 -0.069820 -0.002900 5 H -0.002277 0.000023 -0.048613 -0.000361 0.000876 0.000042 6 H 0.003273 -0.000028 -0.050667 -0.000822 0.001055 0.000025 7 C 5.255884 0.403814 0.003950 -0.000068 -0.001533 0.001306 8 H 0.403814 0.465896 -0.000068 0.000000 0.000024 0.000027 9 C 0.003950 -0.000068 5.255904 0.403814 0.548277 -0.049627 10 H -0.000068 0.000000 0.403814 0.465889 -0.044976 0.002265 11 C -0.001533 0.000024 0.548277 -0.044976 5.202864 0.396642 12 H 0.001306 0.000027 -0.049627 0.002265 0.396642 0.455056 13 H 0.000007 0.000000 -0.052360 -0.002728 0.397006 -0.021468 14 C 0.548281 -0.044979 -0.001533 0.000024 -0.002601 0.001270 15 H -0.052361 -0.002728 0.000007 0.000000 0.000034 0.000010 16 H -0.049624 0.002265 0.001306 0.000027 0.001271 0.000022 13 14 15 16 1 C 0.000014 -0.069813 0.002537 -0.002900 2 H -0.000044 0.000874 -0.000053 0.000042 3 H 0.000000 0.001057 -0.000058 0.000025 4 C 0.002538 -0.003162 0.000014 -0.001317 5 H -0.000053 0.002151 -0.000044 0.000036 6 H -0.000058 -0.000034 0.000000 0.000093 7 C 0.000007 0.548281 -0.052361 -0.049624 8 H 0.000000 -0.044979 -0.002728 0.002265 9 C -0.052360 -0.001533 0.000007 0.001306 10 H -0.002728 0.000024 0.000000 0.000027 11 C 0.397006 -0.002601 0.000034 0.001271 12 H -0.021468 0.001270 0.000010 0.000022 13 H 0.468722 0.000034 0.000000 0.000010 14 C 0.000034 5.202859 0.397006 0.396638 15 H 0.000000 0.397006 0.468726 -0.021469 16 H 0.000010 0.396638 -0.021469 0.455052 Mulliken charges: 1 1 C -0.457391 2 H 0.223979 3 H 0.224993 4 C -0.457389 5 H 0.223979 6 H 0.224995 7 C -0.207498 8 H 0.217088 9 C -0.207503 10 H 0.217090 11 C -0.428069 12 H 0.218520 13 H 0.208379 14 C -0.428072 15 H 0.208378 16 H 0.218523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 4 C -0.008415 7 C 0.009589 9 C 0.009586 11 C -0.001170 14 C -0.001171 Electronic spatial extent (au): = 654.9622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.4557 Z= -0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4500 ZZ= -38.4981 XY= -0.0001 XZ= -2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= -0.0001 XZ= -2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 2.3617 ZZZ= -0.0008 XYY= 0.0001 XXY= -4.9994 XXZ= -0.0006 XZZ= -0.0008 YZZ= -0.5494 YYZ= 0.0001 XYZ= -3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6605 YYYY= -243.2238 ZZZZ= -130.5605 XXXY= -0.0001 XXXZ= -19.6738 YYYX= -0.0015 YYYZ= -0.0005 ZZZX= -5.0547 ZZZY= 0.0005 XXYY= -117.4512 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= 0.0004 YYXZ= 4.3247 ZZXY= 0.0006 N-N= 2.237686967766D+02 E-N=-9.857953102453D+02 KE= 2.312701636744D+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,-2.3557972905,1.0077498512,1.978224094|H,-3.28412218 89,0.5994911157,2.3681712999|H,-2.6317977834,1.8961390654,1.4146874191 |C,-1.4587103753,1.44730591,3.149350618|H,-0.4834324436,1.7369534035,2 .767956427|H,-1.8901581033,2.3461351678,3.5840288703|C,-1.751308687,0. 0222854417,0.9994136035|H,-2.3944487106,-0.22244645,0.1707243703|C,-1. 2767449021,0.4460301542,4.2713689694|H,-0.6810354048,0.8105354716,5.09 14363481|C,-1.77823981,-0.7684890167,4.340720484|H,-2.3644697458,-1.19 65546419,3.5519499803|H,-1.6041713186,-1.3935830742,5.1959965494|C,-0. 5542414074,-0.5209365931,1.056877359|H,-0.2135090515,-1.1966872742,0.2 954300127|H,0.1267709228,-0.3325581212,1.8629820649||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6877162|RMSD=5.489e-009|RMSF=5.424e-006|Dipo le=-0.0658829,0.1662984,-0.0119358|Quadrupole=-0.101445,0.1298827,-0.0 284377,0.038632,1.4908111,0.582883|PG=C01 [X(C6H10)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:33:21 2015.