Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4088. 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 26-Nov-2013 ****************************************** %chk=H:\Computational Physical\Chair TS\chair_ts_C2.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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=1/1,2,3; 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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.77156 0.9102 2.18536 H 2.33028 -0.03308 2.25038 H 2.38269 1.78618 1.92974 C 0.43614 0.98699 2.40292 C -0.23841 2.12579 2.32439 H -0.04209 0.02958 2.64957 H -1.32064 2.18803 2.50072 H 0.23982 3.08321 2.07773 C -0.52334 2.20592 0.19077 H -1.10393 3.13684 0.24052 H -1.12471 1.28894 0.25144 C 0.82589 2.19002 0.06469 C 1.52683 1.06613 0.00458 H 1.2917 3.18344 0.01636 H 2.62026 1.05325 -0.09757 H 1.06103 0.07272 0.05291 Add virtual bond connecting atoms C9 and C5 Dist= 4.07D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.19D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.30D+00. Add virtual bond connecting atoms C12 and H8 Dist= 4.31D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 5 9 F B 1 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 Frozen ! ! R5 R(4,5) 1.3259 estimate D2E/DX2 ! ! R6 R(4,6) 1.0983 estimate D2E/DX2 ! ! R7 R(5,7) 1.0983 estimate D2E/DX2 ! ! R8 R(5,8) 1.0983 estimate D2E/DX2 ! ! R9 R(5,9) 2.154 Frozen ! ! R10 R(8,9) 2.2165 estimate D2E/DX2 ! ! R11 R(8,10) 2.2768 estimate D2E/DX2 ! ! R12 R(8,12) 2.2789 estimate D2E/DX2 ! ! R13 R(9,10) 1.0983 estimate D2E/DX2 ! ! R14 R(9,11) 1.0983 estimate D2E/DX2 ! ! R15 R(9,12) 1.3552 estimate D2E/DX2 ! ! R16 R(12,13) 1.3259 estimate D2E/DX2 ! ! R17 R(12,14) 1.0983 estimate D2E/DX2 ! ! R18 R(13,15) 1.0983 estimate D2E/DX2 ! ! R19 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(2,1,13) 100.1457 estimate D2E/DX2 ! ! A4 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A5 A(3,1,13) 76.9762 estimate D2E/DX2 ! ! A6 A(4,1,13) 92.6081 estimate D2E/DX2 ! ! A7 A(1,4,5) 122.7159 estimate D2E/DX2 ! ! A8 A(1,4,6) 114.5661 estimate D2E/DX2 ! ! A9 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A10 A(4,5,7) 122.7159 estimate D2E/DX2 ! ! A11 A(4,5,8) 122.718 estimate D2E/DX2 ! ! A12 A(4,5,9) 99.0858 estimate D2E/DX2 ! ! A13 A(7,5,8) 114.5661 estimate D2E/DX2 ! ! A14 A(7,5,9) 91.5231 estimate D2E/DX2 ! ! A15 A(5,8,10) 86.8338 estimate D2E/DX2 ! ! A16 A(5,8,12) 88.2063 estimate D2E/DX2 ! ! A17 A(10,8,12) 56.5122 estimate D2E/DX2 ! ! A18 A(5,9,10) 93.2438 estimate D2E/DX2 ! ! A19 A(5,9,11) 89.2353 estimate D2E/DX2 ! ! A20 A(5,9,12) 87.7087 estimate D2E/DX2 ! ! A21 A(8,9,11) 118.1628 estimate D2E/DX2 ! ! A22 A(10,9,11) 114.5661 estimate D2E/DX2 ! ! A23 A(10,9,12) 122.7159 estimate D2E/DX2 ! ! A24 A(11,9,12) 122.718 estimate D2E/DX2 ! ! A25 A(8,12,13) 120.5444 estimate D2E/DX2 ! ! A26 A(8,12,14) 78.0785 estimate D2E/DX2 ! ! A27 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A28 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A29 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A30 A(1,13,12) 94.2407 estimate D2E/DX2 ! ! A31 A(1,13,15) 88.8895 estimate D2E/DX2 ! ! A32 A(1,13,16) 86.5287 estimate D2E/DX2 ! ! A33 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A34 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A35 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9978 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0035 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0008 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9979 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -76.1795 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 103.8218 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 178.3257 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -58.9483 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 55.745 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -68.5888 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 54.1373 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 168.8306 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 54.4232 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.1492 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -68.1575 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.9988 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.0016 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 82.2586 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -0.0002 estimate D2E/DX2 ! ! D20 D(6,4,5,8) -179.9998 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -97.7428 estimate D2E/DX2 ! ! D22 D(4,5,8,10) 118.2904 estimate D2E/DX2 ! ! D23 D(4,5,8,12) 61.7358 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -61.7092 estimate D2E/DX2 ! ! D25 D(7,5,8,12) -118.2638 estimate D2E/DX2 ! ! D26 D(4,5,9,10) 178.1186 estimate D2E/DX2 ! ! D27 D(4,5,9,11) 63.5558 estimate D2E/DX2 ! ! D28 D(4,5,9,12) -59.2313 estimate D2E/DX2 ! ! D29 D(7,5,9,10) 54.6289 estimate D2E/DX2 ! ! D30 D(7,5,9,11) -59.9339 estimate D2E/DX2 ! ! D31 D(7,5,9,12) 177.279 estimate D2E/DX2 ! ! D32 D(5,8,12,13) -55.897 estimate D2E/DX2 ! ! D33 D(5,8,12,14) -177.0178 estimate D2E/DX2 ! ! D34 D(10,8,12,13) -143.2869 estimate D2E/DX2 ! ! D35 D(10,8,12,14) 95.5924 estimate D2E/DX2 ! ! D36 D(5,9,12,13) 87.6178 estimate D2E/DX2 ! ! D37 D(5,9,12,14) -92.381 estimate D2E/DX2 ! ! D38 D(10,9,12,13) -179.9978 estimate D2E/DX2 ! ! D39 D(10,9,12,14) 0.0035 estimate D2E/DX2 ! ! D40 D(11,9,12,13) 0.0008 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -179.9979 estimate D2E/DX2 ! ! D42 D(8,12,13,1) -3.9885 estimate D2E/DX2 ! ! D43 D(8,12,13,15) -95.3944 estimate D2E/DX2 ! ! D44 D(8,12,13,16) 84.6061 estimate D2E/DX2 ! ! D45 D(9,12,13,1) -88.5929 estimate D2E/DX2 ! ! D46 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D47 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D48 D(14,12,13,1) 91.4057 estimate D2E/DX2 ! ! D49 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D50 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771555 0.910200 2.185362 2 1 0 2.330283 -0.033084 2.250381 3 1 0 2.382693 1.786184 1.929735 4 6 0 0.436139 0.986993 2.402923 5 6 0 -0.238410 2.125794 2.324385 6 1 0 -0.042092 0.029579 2.649574 7 1 0 -1.320641 2.188030 2.500717 8 1 0 0.239820 3.083207 2.077730 9 6 0 -0.523337 2.205918 0.190766 10 1 0 -1.103932 3.136844 0.240519 11 1 0 -1.124714 1.288941 0.251437 12 6 0 0.825892 2.190022 0.064692 13 6 0 1.526829 1.066132 0.004584 14 1 0 1.291696 3.183437 0.016364 15 1 0 2.620259 1.053250 -0.097569 16 1 0 1.061025 0.072717 0.052908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 C 2.353074 3.356251 2.672314 1.325916 0.000000 6 H 2.068889 2.406543 3.079514 1.098263 2.130353 7 H 3.360651 4.280802 3.768578 2.130336 1.098267 8 H 2.660781 3.756476 2.509198 2.130353 1.098263 9 C 3.305121 4.171126 3.412506 2.701853 2.154050 10 H 4.124171 5.087418 4.102960 3.416090 2.472620 11 H 3.503126 4.204823 3.919928 2.675131 2.404781 12 C 2.651314 3.461593 2.462742 2.658291 2.498615 13 C 2.200000 2.626294 2.226474 2.635887 3.101682 14 H 3.178431 4.051605 2.608367 3.354401 2.964253 15 H 2.439782 2.603282 2.168777 3.320728 3.897204 16 H 2.398665 2.539901 2.864482 2.597875 3.326149 6 7 8 9 10 6 H 0.000000 7 H 2.513117 0.000000 8 H 3.119474 1.848052 0.000000 9 C 3.318702 2.443744 2.216456 0.000000 10 H 4.072609 2.460834 2.276816 1.098267 0.000000 11 H 2.917040 2.430228 2.901153 1.098263 1.848052 12 C 3.478868 3.246818 2.278944 1.355200 2.156759 13 C 3.245293 3.949357 3.165899 2.353074 3.356251 14 H 4.319676 3.739939 2.316402 2.068889 2.406543 15 H 3.960152 4.854844 3.810399 3.360651 4.280802 16 H 2.821596 4.017294 3.719856 2.660781 3.756476 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 C 2.672314 1.325916 0.000000 14 H 3.079514 1.098263 2.130353 0.000000 15 H 3.768578 2.130336 1.098267 2.513117 0.000000 16 H 2.509198 2.130353 1.098263 3.119474 1.848052 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 -1.587609 0.381891 -0.249466 2 1 0 -2.357993 0.990551 0.242704 3 1 0 -1.250551 0.769559 -1.220180 4 6 0 -1.092962 -0.755409 0.296831 5 6 0 -0.162862 -1.490210 -0.297336 6 1 0 -1.524907 -1.019157 1.271533 7 1 0 0.237991 -2.411898 0.145379 8 1 0 0.269085 -1.226460 -1.272036 9 6 0 1.582238 -0.376843 0.298461 10 1 0 2.271984 -1.070672 -0.200580 11 1 0 1.364316 -0.624236 1.346072 12 6 0 1.043679 0.697577 -0.327753 13 6 0 0.210995 1.535247 0.274741 14 1 0 1.352781 0.818237 -1.374691 15 1 0 -0.225472 2.405957 -0.232753 16 1 0 -0.098104 1.414590 1.321681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7685725 4.0295033 2.5473359 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 234.4193205780 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= 8.55D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724673. 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) = -231.559840341 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0007 ********************************************************************** 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 -- -11.17703 -11.17117 -11.16611 -11.16417 -11.15193 Alpha occ. eigenvalues -- -11.14744 -1.12077 -1.04891 -0.95511 -0.87148 Alpha occ. eigenvalues -- -0.75796 -0.74897 -0.65905 -0.63938 -0.61734 Alpha occ. eigenvalues -- -0.59390 -0.52444 -0.51621 -0.50366 -0.49769 Alpha occ. eigenvalues -- -0.47865 -0.31338 -0.27838 Alpha virt. eigenvalues -- 0.13840 0.19824 0.26057 0.27844 0.28660 Alpha virt. eigenvalues -- 0.28956 0.31874 0.35010 0.36802 0.37426 Alpha virt. eigenvalues -- 0.37873 0.39044 0.42649 0.53901 0.56903 Alpha virt. eigenvalues -- 0.60022 0.63007 0.88796 0.89482 0.92159 Alpha virt. eigenvalues -- 0.94002 0.96563 1.01062 1.04715 1.07966 Alpha virt. eigenvalues -- 1.08552 1.08961 1.12084 1.17327 1.20498 Alpha virt. eigenvalues -- 1.23134 1.29849 1.30426 1.31661 1.33196 Alpha virt. eigenvalues -- 1.34119 1.35092 1.39763 1.41030 1.43588 Alpha virt. eigenvalues -- 1.46765 1.58451 1.59948 1.65572 1.72226 Alpha virt. eigenvalues -- 1.75308 1.87107 2.13250 2.20373 2.25102 Alpha virt. eigenvalues -- 2.78831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.368320 0.392511 0.406094 0.447014 -0.118080 -0.042277 2 H 0.392511 0.464773 -0.022614 -0.046631 0.002781 -0.001951 3 H 0.406094 -0.022614 0.470603 -0.053139 0.003256 0.001965 4 C 0.447014 -0.046631 -0.053139 5.348610 0.429796 0.404855 5 C -0.118080 0.002781 0.003256 0.429796 5.406686 -0.030035 6 H -0.042277 -0.001951 0.001965 0.404855 -0.030035 0.446453 7 H 0.003119 -0.000053 0.000003 -0.047819 0.393671 -0.002092 8 H 0.001498 0.000035 0.001654 -0.055899 0.414043 0.001749 9 C -0.013789 0.000017 0.000463 -0.044009 0.054852 0.000002 10 H 0.000059 0.000000 -0.000004 0.001072 -0.008293 -0.000003 11 H 0.000430 0.000003 0.000017 -0.003550 -0.013821 0.000396 12 C -0.048556 0.000986 -0.010026 -0.068882 -0.075065 0.000238 13 C 0.039822 -0.002269 -0.023579 -0.049959 -0.024249 0.000341 14 H 0.000164 -0.000002 0.000633 0.000741 -0.000666 0.000003 15 H -0.008547 -0.000361 -0.001912 0.000753 0.000220 -0.000017 16 H -0.013228 -0.000483 0.001249 -0.005326 0.000790 0.000367 7 8 9 10 11 12 1 C 0.003119 0.001498 -0.013789 0.000059 0.000430 -0.048556 2 H -0.000053 0.000035 0.000017 0.000000 0.000003 0.000986 3 H 0.000003 0.001654 0.000463 -0.000004 0.000017 -0.010026 4 C -0.047819 -0.055899 -0.044009 0.001072 -0.003550 -0.068882 5 C 0.393671 0.414043 0.054852 -0.008293 -0.013821 -0.075065 6 H -0.002092 0.001749 0.000002 -0.000003 0.000396 0.000238 7 H 0.462098 -0.021285 -0.006092 -0.000739 -0.000834 0.000979 8 H -0.021285 0.471030 -0.029285 -0.000777 0.001489 -0.016429 9 C -0.006092 -0.029285 5.387575 0.393210 0.398133 0.429501 10 H -0.000739 -0.000777 0.393210 0.464115 -0.021294 -0.048340 11 H -0.000834 0.001489 0.398133 -0.021294 0.455742 -0.051269 12 C 0.000979 -0.016429 0.429501 -0.048340 -0.051269 5.409034 13 C 0.000184 0.000931 -0.118597 0.002831 0.002601 0.452557 14 H -0.000002 0.000943 -0.044648 -0.001750 0.001970 0.404145 15 H 0.000000 -0.000021 0.003167 -0.000056 0.000001 -0.050706 16 H -0.000004 0.000042 0.000926 0.000029 0.001675 -0.055528 13 14 15 16 1 C 0.039822 0.000164 -0.008547 -0.013228 2 H -0.002269 -0.000002 -0.000361 -0.000483 3 H -0.023579 0.000633 -0.001912 0.001249 4 C -0.049959 0.000741 0.000753 -0.005326 5 C -0.024249 -0.000666 0.000220 0.000790 6 H 0.000341 0.000003 -0.000017 0.000367 7 H 0.000184 -0.000002 0.000000 -0.000004 8 H 0.000931 0.000943 -0.000021 0.000042 9 C -0.118597 -0.044648 0.003167 0.000926 10 H 0.002831 -0.001750 -0.000056 0.000029 11 H 0.002601 0.001970 0.000001 0.001675 12 C 0.452557 0.404145 -0.050706 -0.055528 13 C 5.372186 -0.029307 0.396763 0.406806 14 H -0.029307 0.446692 -0.002117 0.001744 15 H 0.396763 -0.002117 0.468646 -0.021063 16 H 0.406806 0.001744 -0.021063 0.455510 Mulliken charges: 1 1 C -0.414555 2 H 0.213256 3 H 0.225338 4 C -0.257626 5 C -0.435888 6 H 0.220006 7 H 0.218867 8 H 0.230283 9 C -0.411426 10 H 0.219939 11 H 0.228310 12 C -0.272640 13 C -0.427063 14 H 0.221456 15 H 0.215249 16 H 0.226493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024039 4 C -0.037620 5 C 0.013262 9 C 0.036823 12 C -0.051184 13 C 0.014679 Electronic spatial extent (au): = 558.2186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1287 Y= -0.0493 Z= 0.0896 Tot= 0.1644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7822 YY= -39.5628 ZZ= -37.1746 XY= -5.2510 XZ= -2.8131 YZ= -1.9833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2757 YY= -0.0563 ZZ= 2.3319 XY= -5.2510 XZ= -2.8131 YZ= -1.9833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0049 YYY= -0.5888 ZZZ= 0.6955 XYY= -0.4082 XXY= -0.8648 XXZ= 1.0834 XZZ= 0.8859 YZZ= 0.5919 YYZ= 0.5505 XYZ= 0.6007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.5674 YYYY= -315.4952 ZZZZ= -91.4892 XXXY= -22.6128 XXXZ= -15.3301 YYYX= -20.7145 YYYZ= -10.5625 ZZZX= -6.1599 ZZZY= -4.2270 XXYY= -115.6083 XXZZ= -75.0021 YYZZ= -68.8218 XXYZ= -2.1668 YYXZ= -3.8182 ZZXY= -2.3703 N-N= 2.344193205780D+02 E-N=-1.007160938763D+03 KE= 2.314088753432D+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 0.036530673 -0.000277445 -0.036172655 2 1 -0.010443909 0.014612267 0.002472419 3 1 -0.008120666 -0.012360112 0.030581940 4 6 0.021506235 -0.058730772 0.061684061 5 6 -0.057862554 0.062740370 -0.033732900 6 1 -0.002134647 0.017122739 -0.004598314 7 1 0.018840959 -0.000526339 0.007701927 8 1 -0.004527861 -0.015175423 0.034019495 9 6 -0.042661036 -0.004588524 0.042038646 10 1 0.010587221 -0.014179190 -0.009316225 11 1 0.010750841 0.014174074 -0.017863163 12 6 -0.008492505 0.051541601 -0.073608883 13 6 0.047922825 -0.056997711 0.021736937 14 1 0.002373784 -0.017281934 0.001304111 15 1 -0.018870652 0.001051513 -0.008644673 16 1 0.004601291 0.018874885 -0.017602725 ------------------------------------------------------------------- Cartesian Forces: Max 0.073608883 RMS 0.029804970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054724858 RMS 0.011457537 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01366 0.02488 0.02887 0.03234 0.03480 Eigenvalues --- 0.03790 0.03856 0.04352 0.04889 0.05086 Eigenvalues --- 0.05304 0.05886 0.06410 0.07004 0.07892 Eigenvalues --- 0.08096 0.08240 0.08409 0.09193 0.09542 Eigenvalues --- 0.09863 0.10990 0.12200 0.14480 0.16000 Eigenvalues --- 0.16333 0.29100 0.30834 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.44382 0.49768 0.53777 0.60434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83783219D-02 EMin= 1.36649903D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.03644741 RMS(Int)= 0.00167470 Iteration 2 RMS(Cart)= 0.00128153 RMS(Int)= 0.00116874 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00116874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116874 Iteration 1 RMS(Cart)= 0.00005152 RMS(Int)= 0.00003038 Iteration 2 RMS(Cart)= 0.00001637 RMS(Int)= 0.00003374 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00003699 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00003871 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00003954 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01772 0.00000 -0.03859 -0.03859 2.03683 R2 2.07542 -0.02150 0.00000 -0.04682 -0.04682 2.02860 R3 2.56096 0.02176 0.00000 0.03398 0.03390 2.59486 R4 4.15740 0.02618 0.00000 0.00000 0.00000 4.15740 R5 2.50562 0.05472 0.00000 0.07305 0.07330 2.57892 R6 2.07542 -0.01503 0.00000 -0.03274 -0.03274 2.04268 R7 2.07542 -0.01736 0.00000 -0.03781 -0.03781 2.03761 R8 2.07542 -0.01944 0.00000 -0.05014 -0.05025 2.02517 R9 4.07056 0.00863 0.00000 0.00000 0.00000 4.07057 R10 4.18849 0.00245 0.00000 0.02837 0.02730 4.21579 R11 4.30256 0.00371 0.00000 0.04125 0.04146 4.34402 R12 4.30658 0.02204 0.00000 0.16665 0.16650 4.47308 R13 2.07542 -0.01715 0.00000 -0.03637 -0.03637 2.03905 R14 2.07542 -0.01871 0.00000 -0.04075 -0.04075 2.03467 R15 2.56096 0.02242 0.00000 0.03894 0.03925 2.60021 R16 2.50562 0.04818 0.00000 0.05931 0.05905 2.56467 R17 2.07542 -0.01468 0.00000 -0.03198 -0.03198 2.04344 R18 2.07542 -0.01800 0.00000 -0.03920 -0.03920 2.03622 R19 2.07542 -0.01980 0.00000 -0.04313 -0.04313 2.03229 A1 1.99956 0.00071 0.00000 0.00722 0.00410 2.00365 A2 2.14180 -0.00177 0.00000 -0.00833 -0.01059 2.13120 A3 1.74787 0.00051 0.00000 0.00220 0.00219 1.75006 A4 2.14183 0.00107 0.00000 0.00112 -0.00639 2.13545 A5 1.34349 0.01052 0.00000 0.08894 0.08994 1.43343 A6 1.61632 0.00634 0.00000 0.05643 0.05617 1.67249 A7 2.14180 -0.00396 0.00000 -0.00165 -0.00354 2.13826 A8 1.99956 0.01177 0.00000 0.04046 0.03998 2.03954 A9 2.14183 -0.00781 0.00000 -0.03881 -0.03896 2.10287 A10 2.14180 0.00068 0.00000 0.00441 0.00359 2.14539 A11 2.14183 -0.00574 0.00000 -0.01515 -0.01603 2.12580 A12 1.72937 0.00230 0.00000 0.00696 0.00722 1.73659 A13 1.99956 0.00507 0.00000 0.01074 0.00972 2.00928 A14 1.59738 0.00321 0.00000 0.03929 0.03945 1.63683 A15 1.51554 0.00105 0.00000 -0.01059 -0.01072 1.50481 A16 1.53949 0.01070 0.00000 0.00790 0.00707 1.54656 A17 0.98632 -0.00236 0.00000 -0.02747 -0.02751 0.95881 A18 1.62741 -0.00088 0.00000 0.00831 0.00876 1.63617 A19 1.55745 0.00702 0.00000 0.03777 0.03822 1.59567 A20 1.53080 0.00608 0.00000 0.05633 0.05606 1.58686 A21 2.06233 0.00189 0.00000 0.02383 0.02426 2.08659 A22 1.99956 0.00261 0.00000 0.01446 0.01288 2.01244 A23 2.14180 -0.00223 0.00000 -0.00906 -0.01084 2.13095 A24 2.14183 -0.00037 0.00000 -0.00541 -0.00842 2.13341 A25 2.10390 -0.00364 0.00000 -0.03831 -0.03808 2.06582 A26 1.36273 0.00773 0.00000 0.02988 0.02947 1.39220 A27 2.14180 0.00411 0.00000 0.00996 0.00739 2.14919 A28 1.99956 0.00386 0.00000 0.02462 0.02432 2.02387 A29 2.14183 -0.00797 0.00000 -0.03459 -0.03475 2.10708 A30 1.64481 -0.00199 0.00000 0.01379 0.01383 1.65864 A31 1.55141 0.00625 0.00000 0.04153 0.04165 1.59306 A32 1.51021 0.00638 0.00000 0.03756 0.03765 1.54786 A33 2.14180 0.00032 0.00000 0.00286 0.00179 2.14359 A34 2.14183 -0.00174 0.00000 -0.01004 -0.01181 2.13002 A35 1.99956 0.00142 0.00000 0.00717 0.00514 2.00470 D1 -3.14155 0.00098 0.00000 0.00883 0.00981 -3.13175 D2 0.00006 -0.00626 0.00000 -0.06548 -0.06620 -0.06614 D3 0.00001 0.02206 0.00000 0.19049 0.19062 0.19064 D4 -3.14156 0.01482 0.00000 0.11618 0.11462 -3.02694 D5 -1.32958 0.00549 0.00000 0.04774 0.04788 -1.28170 D6 1.81203 -0.00175 0.00000 -0.02657 -0.02813 1.78391 D7 3.11237 -0.00145 0.00000 -0.00970 -0.01027 3.10210 D8 -1.02884 -0.00070 0.00000 -0.00334 -0.00366 -1.03250 D9 0.97293 -0.00007 0.00000 -0.00114 -0.00107 0.97187 D10 -1.19710 0.00020 0.00000 0.00589 0.00411 -1.19299 D11 0.94487 0.00095 0.00000 0.01224 0.01072 0.95560 D12 2.94665 0.00158 0.00000 0.01445 0.01332 2.95997 D13 0.94986 -0.00127 0.00000 -0.01539 -0.01474 0.93512 D14 3.09184 -0.00052 0.00000 -0.00903 -0.00813 3.08371 D15 -1.18957 0.00011 0.00000 -0.00683 -0.00553 -1.19511 D16 -3.14157 -0.00034 0.00000 -0.01551 -0.01489 3.12672 D17 0.00003 -0.00746 0.00000 -0.09847 -0.09794 -0.09791 D18 1.43568 -0.00595 0.00000 -0.06898 -0.06893 1.36675 D19 0.00000 0.00749 0.00000 0.06482 0.06380 0.06379 D20 -3.14159 0.00037 0.00000 -0.01815 -0.01925 3.12235 D21 -1.70593 0.00188 0.00000 0.01135 0.00976 -1.69618 D22 2.06456 0.00070 0.00000 0.01178 0.01179 2.07635 D23 1.07749 0.00355 0.00000 0.03964 0.03982 1.11731 D24 -1.07703 -0.00588 0.00000 -0.06497 -0.06519 -1.14222 D25 -2.06409 -0.00303 0.00000 -0.03712 -0.03716 -2.10125 D26 3.10876 0.00255 0.00000 0.01694 0.01698 3.12574 D27 1.10926 -0.00045 0.00000 0.00024 0.00108 1.11034 D28 -1.03378 0.00058 0.00000 0.01012 0.00996 -1.02382 D29 0.95345 0.00087 0.00000 0.00325 0.00309 0.95655 D30 -1.04604 -0.00213 0.00000 -0.01345 -0.01281 -1.05885 D31 3.09410 -0.00110 0.00000 -0.00357 -0.00393 3.09017 D32 -0.97559 -0.00604 0.00000 -0.02445 -0.02481 -1.00040 D33 -3.08954 -0.00070 0.00000 0.00331 0.00329 -3.08625 D34 -2.50083 -0.00023 0.00000 -0.00657 -0.00676 -2.50759 D35 1.66840 0.00511 0.00000 0.02119 0.02134 1.68975 D36 1.52922 -0.00243 0.00000 -0.05096 -0.05174 1.47747 D37 -1.61235 0.00543 0.00000 0.03083 0.03156 -1.58079 D38 -3.14155 0.00046 0.00000 -0.00484 -0.00605 3.13558 D39 0.00006 0.00832 0.00000 0.07695 0.07725 0.07731 D40 0.00001 -0.01472 0.00000 -0.13260 -0.13289 -0.13287 D41 -3.14156 -0.00686 0.00000 -0.05081 -0.04958 3.09205 D42 -0.06961 -0.00274 0.00000 0.00144 0.00162 -0.06800 D43 -1.66495 -0.00894 0.00000 -0.05720 -0.05734 -1.72228 D44 1.47665 0.00348 0.00000 0.05439 0.05412 1.53077 D45 -1.54624 0.00849 0.00000 0.08092 0.08075 -1.46549 D46 -3.14157 0.00229 0.00000 0.02227 0.02179 -3.11978 D47 0.00003 0.01471 0.00000 0.13387 0.13325 0.13328 D48 1.59533 -0.00001 0.00000 -0.00749 -0.00639 1.58894 D49 0.00000 -0.00621 0.00000 -0.06614 -0.06535 -0.06535 D50 -3.14159 0.00621 0.00000 0.04545 0.04611 -3.09548 Item Value Threshold Converged? Maximum Force 0.054728 0.000450 NO RMS Force 0.011201 0.000300 NO Maximum Displacement 0.165414 0.001800 NO RMS Displacement 0.036189 0.001200 NO Predicted change in Energy=-2.939673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778635 0.902924 2.166802 2 1 0 2.328500 -0.021027 2.242398 3 1 0 2.384380 1.776472 2.017269 4 6 0 0.436545 0.978582 2.447121 5 6 0 -0.270067 2.141489 2.343335 6 1 0 -0.064834 0.051960 2.688827 7 1 0 -1.326609 2.205568 2.548887 8 1 0 0.207813 3.074812 2.121931 9 6 0 -0.536755 2.205956 0.206828 10 1 0 -1.102942 3.124089 0.234138 11 1 0 -1.122980 1.303036 0.225759 12 6 0 0.825586 2.192615 0.014086 13 6 0 1.559341 1.051334 -0.017204 14 1 0 1.306302 3.160023 -0.034191 15 1 0 2.628773 1.048045 -0.148975 16 1 0 1.101375 0.078287 -0.012501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077845 0.000000 3 H 1.073487 1.812404 0.000000 4 C 1.373139 2.149563 2.148363 0.000000 5 C 2.400497 3.382190 2.699193 1.364706 0.000000 6 H 2.096432 2.435708 3.069785 1.080939 2.127819 7 H 3.389014 4.290860 3.773352 2.150480 1.078258 8 H 2.680783 3.754470 2.536550 2.133600 1.071672 9 C 3.301579 4.160851 3.463406 2.733619 2.154052 10 H 4.119739 5.069482 4.142106 3.445361 2.471416 11 H 3.513845 4.211019 3.966765 2.733466 2.431993 12 C 2.684361 3.482001 2.572111 2.746796 2.574581 13 C 2.200000 2.616747 2.312055 2.709034 3.179200 14 H 3.187783 4.043120 2.699065 3.416441 3.029022 15 H 2.471156 2.636615 2.298466 3.398588 3.976241 16 H 2.426534 2.569099 2.941072 2.702272 3.418716 6 7 8 9 10 6 H 0.000000 7 H 2.499937 0.000000 8 H 3.087611 1.814477 0.000000 9 C 3.320049 2.471661 2.230900 0.000000 10 H 4.067080 2.500354 2.298754 1.079019 0.000000 11 H 2.958304 2.500591 2.916448 1.076700 1.821183 12 C 3.539702 3.325256 2.367050 1.375973 2.152972 13 C 3.310483 4.030607 3.239907 2.403531 3.383377 14 H 4.353721 3.809920 2.421322 2.089304 2.424406 15 H 4.037427 4.925785 3.889196 3.389383 4.287473 16 H 2.942433 4.120818 3.785951 2.694170 3.767858 11 12 13 14 15 11 H 0.000000 12 C 2.152456 0.000000 13 C 2.705038 1.357166 0.000000 14 H 3.068775 1.081339 2.123884 0.000000 15 H 3.779033 2.141988 1.077524 2.494505 0.000000 16 H 2.550398 2.132405 1.075442 3.088618 1.814387 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 -1.516857 0.600421 -0.242408 2 1 0 -2.196916 1.287539 0.234182 3 1 0 -1.220828 0.876652 -1.236610 4 6 0 -1.221361 -0.626839 0.297984 5 6 0 -0.353089 -1.498511 -0.292538 6 1 0 -1.654473 -0.852926 1.262208 7 1 0 -0.106110 -2.458087 0.132732 8 1 0 0.075102 -1.303783 -1.255458 9 6 0 1.512097 -0.597099 0.297784 10 1 0 2.111727 -1.349689 -0.190412 11 1 0 1.301950 -0.779440 1.337915 12 6 0 1.166137 0.579789 -0.325551 13 6 0 0.407682 1.537426 0.265698 14 1 0 1.467817 0.674167 -1.359658 15 1 0 0.123460 2.448640 -0.234267 16 1 0 0.130616 1.485804 1.303555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6050352 3.9525363 2.4632987 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 231.8411068964 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= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997853 0.001855 -0.000010 0.065475 Ang= 7.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724631. 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) = -231.590155566 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0012 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 0.001523312 0.001072246 -0.022063811 2 1 -0.003633928 0.001929901 0.002224833 3 1 -0.000982141 -0.000275239 0.017129905 4 6 0.014240998 -0.013906270 0.037444202 5 6 -0.021563045 0.012361838 -0.031262310 6 1 -0.002203489 0.005356270 -0.002088916 7 1 0.005437421 -0.001581427 0.008212877 8 1 0.003313218 0.000846939 0.025924601 9 6 -0.004443317 -0.005346378 0.032281062 10 1 0.003565837 -0.003098602 -0.007509002 11 1 0.002837730 0.002430493 -0.012835849 12 6 -0.009763698 0.014213092 -0.051998291 13 6 0.014860625 -0.015522436 0.024188232 14 1 0.003260427 -0.005703089 0.000213676 15 1 -0.004620958 0.002779688 -0.007556303 16 1 -0.001828991 0.004442975 -0.012304908 ------------------------------------------------------------------- Cartesian Forces: Max 0.051998291 RMS 0.014944983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013964521 RMS 0.004452639 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.03D-02 DEPred=-2.94D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 5.0454D-01 1.4750D+00 Trust test= 1.03D+00 RLast= 4.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.02473 0.02879 0.03121 0.03306 Eigenvalues --- 0.03829 0.03882 0.04080 0.04932 0.05162 Eigenvalues --- 0.05494 0.05995 0.06302 0.06994 0.07909 Eigenvalues --- 0.08127 0.08323 0.08434 0.09122 0.09533 Eigenvalues --- 0.09902 0.10786 0.12438 0.13880 0.15865 Eigenvalues --- 0.16524 0.29151 0.31148 0.33824 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.35646 0.45010 0.51258 0.54158 0.63069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74167394D-02 EMin= 1.35591482D-02 Quartic linear search produced a step of 1.02638. Iteration 1 RMS(Cart)= 0.05261003 RMS(Int)= 0.01629881 Iteration 2 RMS(Cart)= 0.01238294 RMS(Int)= 0.00509779 Iteration 3 RMS(Cart)= 0.00020755 RMS(Int)= 0.00509294 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00509294 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00509294 Iteration 1 RMS(Cart)= 0.00023171 RMS(Int)= 0.00012674 Iteration 2 RMS(Cart)= 0.00006773 RMS(Int)= 0.00014045 Iteration 3 RMS(Cart)= 0.00002902 RMS(Int)= 0.00015354 Iteration 4 RMS(Cart)= 0.00001297 RMS(Int)= 0.00016044 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00016372 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00016522 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00016590 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00016621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03683 -0.00335 -0.03961 0.02410 -0.01551 2.02132 R2 2.02860 -0.00316 -0.04806 0.03402 -0.01404 2.01456 R3 2.59486 0.00123 0.03479 -0.02980 0.00469 2.59955 R4 4.15740 0.01389 0.00000 0.00000 0.00000 4.15740 R5 2.57892 0.01186 0.07524 -0.03850 0.03770 2.61662 R6 2.04268 -0.00404 -0.03360 0.01414 -0.01947 2.02321 R7 2.03761 -0.00386 -0.03881 0.02059 -0.01822 2.01939 R8 2.02517 -0.00370 -0.05158 0.02643 -0.02480 2.00037 R9 4.07057 0.00255 0.00000 0.00000 0.00000 4.07057 R10 4.21579 0.00277 0.02802 0.06990 0.09322 4.30901 R11 4.34402 0.00333 0.04255 0.09439 0.13785 4.48186 R12 4.47308 0.01331 0.17089 0.14635 0.31662 4.78970 R13 2.03905 -0.00387 -0.03733 0.02033 -0.01776 2.02129 R14 2.03467 -0.00381 -0.04182 0.02402 -0.01780 2.01687 R15 2.60021 0.00084 0.04029 -0.03033 0.01127 2.61148 R16 2.56467 0.01023 0.06061 -0.03430 0.02529 2.58997 R17 2.04344 -0.00366 -0.03282 0.01530 -0.01753 2.02591 R18 2.03622 -0.00367 -0.04023 0.02307 -0.01716 2.01907 R19 2.03229 -0.00329 -0.04426 0.02932 -0.01494 2.01735 A1 2.00365 0.00118 0.00420 0.02222 0.01272 2.01637 A2 2.13120 -0.00239 -0.01087 -0.01579 -0.03510 2.09611 A3 1.75006 0.00024 0.00225 0.00384 0.00654 1.75660 A4 2.13545 -0.00068 -0.00656 -0.02284 -0.05732 2.07813 A5 1.43343 0.00711 0.09232 0.05340 0.15250 1.58593 A6 1.67249 0.00384 0.05766 0.03773 0.09520 1.76769 A7 2.13826 -0.00247 -0.00363 -0.01775 -0.03026 2.10800 A8 2.03954 0.00569 0.04104 0.00981 0.04745 2.08698 A9 2.10287 -0.00356 -0.03999 0.00340 -0.03646 2.06641 A10 2.14539 -0.00156 0.00368 -0.02425 -0.02622 2.11917 A11 2.12580 -0.00243 -0.01645 0.00229 -0.02035 2.10546 A12 1.73659 0.00103 0.00741 0.01879 0.02869 1.76529 A13 2.00928 0.00355 0.00998 0.01436 0.01679 2.02607 A14 1.63683 0.00392 0.04049 0.04889 0.08988 1.72671 A15 1.50481 -0.00079 -0.01100 -0.02628 -0.03779 1.46702 A16 1.54656 0.00270 0.00726 -0.02787 -0.02332 1.52324 A17 0.95881 -0.00341 -0.02823 -0.03739 -0.06478 0.89404 A18 1.63617 -0.00015 0.00899 0.02003 0.03055 1.66671 A19 1.59567 0.00369 0.03923 0.02931 0.07101 1.66668 A20 1.58686 0.00600 0.05754 0.04976 0.10855 1.69541 A21 2.08659 0.00261 0.02490 0.03106 0.05819 2.14479 A22 2.01244 0.00234 0.01322 0.02032 0.02446 2.03690 A23 2.13095 -0.00263 -0.01113 -0.02128 -0.04132 2.08963 A24 2.13341 -0.00089 -0.00864 -0.01123 -0.03432 2.09910 A25 2.06582 -0.00323 -0.03909 -0.05075 -0.09165 1.97416 A26 1.39220 0.00370 0.03025 0.01588 0.04556 1.43776 A27 2.14919 -0.00131 0.00759 -0.02925 -0.03380 2.11539 A28 2.02387 0.00413 0.02496 0.02121 0.04406 2.06793 A29 2.10708 -0.00324 -0.03567 0.00280 -0.03286 2.07422 A30 1.65864 -0.00074 0.01420 0.02549 0.04310 1.70175 A31 1.59306 0.00531 0.04275 0.03812 0.08175 1.67481 A32 1.54786 0.00365 0.03865 0.03503 0.07349 1.62136 A33 2.14359 -0.00209 0.00184 -0.02902 -0.03362 2.10997 A34 2.13002 -0.00062 -0.01212 -0.00665 -0.02879 2.10123 A35 2.00470 0.00188 0.00528 0.02543 0.01986 2.02456 D1 -3.13175 0.00094 0.01006 0.01788 0.03231 -3.09944 D2 -0.06614 -0.00434 -0.06795 -0.05014 -0.11805 -0.18419 D3 0.19064 0.01396 0.19565 0.12973 0.32028 0.51092 D4 -3.02694 0.00869 0.11764 0.06171 0.16992 -2.85702 D5 -1.28170 0.00316 0.04914 0.04377 0.09293 -1.18877 D6 1.78391 -0.00212 -0.02887 -0.02426 -0.05744 1.72647 D7 3.10210 -0.00027 -0.01054 0.01111 -0.00237 3.09973 D8 -1.03250 -0.00180 -0.00376 -0.01142 -0.01634 -1.04884 D9 0.97187 0.00005 -0.00109 0.01394 0.01303 0.98489 D10 -1.19299 0.00189 0.00422 0.04079 0.03751 -1.15548 D11 0.95560 0.00036 0.01101 0.01826 0.02354 0.97914 D12 2.95997 0.00221 0.01367 0.04362 0.05290 3.01287 D13 0.93512 0.00107 -0.01513 0.01580 0.00206 0.93718 D14 3.08371 -0.00046 -0.00834 -0.00673 -0.01191 3.07180 D15 -1.19511 0.00139 -0.00568 0.01863 0.01745 -1.17765 D16 3.12672 0.00044 -0.01529 0.00612 -0.00854 3.11817 D17 -0.09791 -0.00603 -0.10052 -0.10920 -0.20721 -0.30511 D18 1.36675 -0.00463 -0.07075 -0.05973 -0.13014 1.23661 D19 0.06379 0.00551 0.06548 0.07631 0.13653 0.20032 D20 3.12235 -0.00096 -0.01975 -0.03900 -0.06213 3.06022 D21 -1.69618 0.00045 0.01001 0.01047 0.01493 -1.68125 D22 2.07635 0.00125 0.01210 0.03381 0.04768 2.12403 D23 1.11731 0.00485 0.04087 0.06995 0.11158 1.22889 D24 -1.14222 -0.00495 -0.06691 -0.07478 -0.14265 -1.28487 D25 -2.10125 -0.00135 -0.03814 -0.03864 -0.07875 -2.18000 D26 3.12574 0.00113 0.01743 0.00674 0.02475 -3.13270 D27 1.11034 -0.00152 0.00111 -0.01731 -0.01182 1.09852 D28 -1.02382 -0.00099 0.01022 -0.00906 0.00188 -1.02194 D29 0.95655 0.00157 0.00318 0.01602 0.01809 0.97464 D30 -1.05885 -0.00108 -0.01314 -0.00802 -0.01848 -1.07733 D31 3.09017 -0.00055 -0.00404 0.00023 -0.00477 3.08540 D32 -1.00040 -0.00259 -0.02547 -0.00809 -0.03432 -1.03472 D33 -3.08625 -0.00050 0.00338 -0.01453 -0.01093 -3.09718 D34 -2.50759 0.00035 -0.00694 0.00523 -0.00299 -2.51058 D35 1.68975 0.00244 0.02191 -0.00121 0.02040 1.71015 D36 1.47747 -0.00300 -0.05311 -0.06022 -0.11395 1.36352 D37 -1.58079 0.00281 0.03239 0.01110 0.04689 -1.53390 D38 3.13558 0.00043 -0.00621 -0.00665 -0.01756 3.11802 D39 0.07731 0.00624 0.07929 0.06466 0.14328 0.22060 D40 -0.13287 -0.01112 -0.13639 -0.12587 -0.26030 -0.39317 D41 3.09205 -0.00531 -0.05089 -0.05455 -0.09946 2.99259 D42 -0.06800 -0.00003 0.00166 0.00277 0.00536 -0.06264 D43 -1.72228 -0.00562 -0.05885 -0.05546 -0.11336 -1.83564 D44 1.53077 0.00376 0.05554 0.05958 0.11416 1.64493 D45 -1.46549 0.00654 0.08288 0.06638 0.14754 -1.31795 D46 -3.11978 0.00095 0.02237 0.00815 0.02883 -3.09095 D47 0.13328 0.01034 0.13676 0.12319 0.25634 0.38961 D48 1.58894 0.00080 -0.00656 -0.00748 -0.01032 1.57862 D49 -0.06535 -0.00479 -0.06707 -0.06571 -0.12904 -0.19439 D50 -3.09548 0.00460 0.04732 0.04933 0.09848 -2.99701 Item Value Threshold Converged? Maximum Force 0.014099 0.000450 NO RMS Force 0.004244 0.000300 NO Maximum Displacement 0.286946 0.001800 NO RMS Displacement 0.062283 0.001200 NO Predicted change in Energy=-1.892210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.757126 0.909103 2.146453 2 1 0 2.299737 -0.007762 2.241628 3 1 0 2.347201 1.796671 2.169114 4 6 0 0.438200 0.973364 2.531993 5 6 0 -0.291696 2.138678 2.369009 6 1 0 -0.088619 0.071062 2.765616 7 1 0 -1.322512 2.193594 2.645315 8 1 0 0.197585 3.063858 2.210346 9 6 0 -0.516084 2.193262 0.227372 10 1 0 -1.068862 3.108713 0.205588 11 1 0 -1.080953 1.290171 0.160765 12 6 0 0.829778 2.197812 -0.086278 13 6 0 1.573176 1.047263 -0.041485 14 1 0 1.337951 3.139971 -0.144737 15 1 0 2.622839 1.064281 -0.240204 16 1 0 1.098196 0.094124 -0.115987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069639 0.000000 3 H 1.066057 1.806513 0.000000 4 C 1.375621 2.124203 2.110402 0.000000 5 C 2.399804 3.367337 2.668465 1.384656 0.000000 6 H 2.119540 2.446430 3.044135 1.070638 2.115083 7 H 3.373862 4.257889 3.721708 2.145207 1.068617 8 H 2.660680 3.722213 2.495658 2.128737 1.058550 9 C 3.240281 4.102510 3.482247 2.776705 2.154052 10 H 4.073261 5.020492 4.152876 3.499016 2.495064 11 H 3.484661 4.176564 4.005277 2.833887 2.493838 12 C 2.739678 3.527674 2.747777 2.916839 2.699933 13 C 2.200000 2.617933 2.459161 2.813613 3.237192 14 H 3.225218 4.065464 2.859537 3.559301 3.158680 15 H 2.543556 2.722713 2.533217 3.530721 4.056703 16 H 2.493395 2.648099 3.111329 2.867134 3.505311 6 7 8 9 10 6 H 0.000000 7 H 2.458070 0.000000 8 H 3.057297 1.804786 0.000000 9 C 3.336037 2.548877 2.280229 0.000000 10 H 4.091692 2.618024 2.371699 1.069621 0.000000 11 H 3.042400 2.654715 2.996899 1.067281 1.819135 12 C 3.674210 3.477639 2.534597 1.381934 2.125973 13 C 3.405047 4.113146 3.321091 2.398042 3.360206 14 H 4.463570 3.969645 2.617755 2.114750 2.432376 15 H 4.168147 5.016709 3.985645 3.368392 4.243477 16 H 3.116520 4.229940 3.878433 2.670239 3.726567 11 12 13 14 15 11 H 0.000000 12 C 2.129727 0.000000 13 C 2.672884 1.370551 0.000000 14 H 3.060423 1.072063 2.108416 0.000000 15 H 3.732276 2.126888 1.068444 2.443060 0.000000 16 H 2.501162 2.120952 1.067535 3.055404 1.811400 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 -1.096748 1.169320 -0.234886 2 1 0 -1.433546 2.071065 0.231536 3 1 0 -0.877757 1.244377 -1.275505 4 6 0 -1.454901 -0.052324 0.286311 5 6 0 -0.986498 -1.227591 -0.276378 6 1 0 -1.924479 -0.099697 1.247309 7 1 0 -1.241060 -2.181327 0.132921 8 1 0 -0.583069 -1.233737 -1.255018 9 6 0 1.090041 -1.162874 0.292602 10 1 0 1.355745 -2.082481 -0.184697 11 1 0 0.909272 -1.202766 1.343705 12 6 0 1.397569 0.039009 -0.316204 13 6 0 1.047010 1.234487 0.255067 14 1 0 1.709125 0.027586 -1.341934 15 1 0 1.246277 2.159201 -0.241693 16 1 0 0.860654 1.297613 1.304312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6215831 3.7527033 2.3803872 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 229.6220317623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975791 0.002501 0.000875 0.218689 Ang= 25.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724547. 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) = -231.610571297 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0014 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 -0.001746807 -0.001065556 -0.006142656 2 1 0.002522753 -0.002722787 -0.000007703 3 1 0.004070414 0.002601960 0.000847271 4 6 -0.001538918 0.007765473 0.002961146 5 6 -0.004109744 -0.008175503 -0.022326082 6 1 -0.001344498 -0.003309505 -0.000562245 7 1 -0.002749858 0.000300124 0.004112728 8 1 0.006064225 0.009724255 0.015832201 9 6 0.005375991 0.001310123 0.016213273 10 1 -0.004006611 0.001254651 -0.003639578 11 1 -0.002897557 -0.002068559 -0.004137607 12 6 -0.006609720 -0.003925765 -0.012690481 13 6 0.003943410 -0.000735382 0.017793553 14 1 0.001275598 0.002272549 -0.000767342 15 1 0.003223164 -0.000336464 -0.003850490 16 1 -0.001471842 -0.002889613 -0.003635987 ------------------------------------------------------------------- Cartesian Forces: Max 0.022326082 RMS 0.006640256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007589231 RMS 0.002140049 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.04D-02 DEPred=-1.89D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-01 DXNew= 8.4853D-01 2.6705D+00 Trust test= 1.08D+00 RLast= 8.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01302 0.02379 0.02523 0.02916 0.03255 Eigenvalues --- 0.03891 0.03989 0.04397 0.05152 0.05308 Eigenvalues --- 0.05968 0.06332 0.06394 0.06877 0.07806 Eigenvalues --- 0.08088 0.08117 0.08568 0.09269 0.09496 Eigenvalues --- 0.09971 0.10669 0.12822 0.13939 0.15494 Eigenvalues --- 0.16971 0.29199 0.31253 0.33860 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33883 Eigenvalues --- 0.36803 0.45737 0.51586 0.54590 0.62823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41368147D-03 EMin= 1.30156428D-02 Quartic linear search produced a step of 0.21728. Iteration 1 RMS(Cart)= 0.02303097 RMS(Int)= 0.00136445 Iteration 2 RMS(Cart)= 0.00057046 RMS(Int)= 0.00123994 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00123994 Iteration 1 RMS(Cart)= 0.00005893 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00002472 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00002548 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02132 0.00361 -0.00337 0.01304 0.00967 2.03100 R2 2.01456 0.00444 -0.00305 0.01559 0.01254 2.02710 R3 2.59955 0.00478 0.00102 0.01148 0.01255 2.61209 R4 4.15740 -0.00504 0.00000 0.00000 0.00000 4.15740 R5 2.61662 -0.00040 0.00819 -0.00290 0.00530 2.62192 R6 2.02321 0.00333 -0.00423 0.01255 0.00832 2.03153 R7 2.01939 0.00373 -0.00396 0.01372 0.00976 2.02915 R8 2.00037 0.00554 -0.00539 0.01725 0.01204 2.01241 R9 4.07057 -0.00759 0.00000 0.00000 -0.00001 4.07056 R10 4.30901 0.00168 0.02025 0.07761 0.09735 4.40635 R11 4.48186 0.00273 0.02995 0.09854 0.12949 4.61136 R12 4.78970 0.00464 0.06880 0.10357 0.17196 4.96166 R13 2.02129 0.00284 -0.00386 0.01319 0.00876 2.03006 R14 2.01687 0.00354 -0.00387 0.01293 0.00906 2.02593 R15 2.61148 0.00058 0.00245 0.00476 0.00692 2.61840 R16 2.58997 0.00552 0.00550 0.01130 0.01675 2.60672 R17 2.02591 0.00264 -0.00381 0.00998 0.00617 2.03208 R18 2.01907 0.00388 -0.00373 0.01410 0.01037 2.02944 R19 2.01735 0.00349 -0.00325 0.01242 0.00918 2.02653 A1 2.01637 -0.00111 0.00276 -0.01155 -0.01132 2.00505 A2 2.09611 0.00103 -0.00763 0.00565 -0.00341 2.09270 A3 1.75660 -0.00024 0.00142 -0.00673 -0.00504 1.75156 A4 2.07813 0.00030 -0.01245 0.01795 0.00074 2.07887 A5 1.58593 0.00217 0.03314 -0.00038 0.03398 1.61991 A6 1.76769 -0.00238 0.02069 -0.01903 0.00186 1.76955 A7 2.10800 0.00261 -0.00658 0.01905 0.01015 2.11814 A8 2.08698 -0.00206 0.01031 -0.01771 -0.00789 2.07910 A9 2.06641 -0.00057 -0.00792 -0.00191 -0.00971 2.05670 A10 2.11917 0.00035 -0.00570 0.00141 -0.00636 2.11281 A11 2.10546 -0.00059 -0.00442 -0.01447 -0.02159 2.08387 A12 1.76529 -0.00043 0.00623 0.00015 0.00711 1.77240 A13 2.02607 -0.00063 0.00365 -0.00131 -0.00125 2.02482 A14 1.72671 0.00021 0.01953 0.01461 0.03418 1.76089 A15 1.46702 -0.00410 -0.00821 -0.03140 -0.04007 1.42695 A16 1.52324 -0.00490 -0.00507 -0.04542 -0.05072 1.47253 A17 0.89404 0.00005 -0.01407 -0.01522 -0.02867 0.86536 A18 1.66671 0.00112 0.00664 0.01659 0.02315 1.68987 A19 1.66668 0.00034 0.01543 0.01083 0.02719 1.69387 A20 1.69541 0.00154 0.02359 0.00638 0.03002 1.72543 A21 2.14479 0.00178 0.01264 0.00788 0.02089 2.16568 A22 2.03690 -0.00062 0.00532 -0.01519 -0.01266 2.02424 A23 2.08963 0.00058 -0.00898 0.00781 -0.00380 2.08583 A24 2.09910 -0.00104 -0.00746 -0.00480 -0.01603 2.08307 A25 1.97416 -0.00002 -0.01991 -0.01578 -0.03625 1.93792 A26 1.43776 0.00023 0.00990 0.00593 0.01581 1.45357 A27 2.11539 -0.00001 -0.00734 0.01766 0.00748 2.12287 A28 2.06793 0.00033 0.00957 -0.01350 -0.00445 2.06348 A29 2.07422 -0.00055 -0.00714 -0.00648 -0.01371 2.06051 A30 1.70175 0.00067 0.00937 0.01055 0.02055 1.72229 A31 1.67481 0.00116 0.01776 0.01656 0.03466 1.70947 A32 1.62136 0.00094 0.01597 0.01009 0.02646 1.64782 A33 2.10997 0.00036 -0.00731 0.00137 -0.00839 2.10158 A34 2.10123 -0.00106 -0.00626 -0.00513 -0.01430 2.08693 A35 2.02456 -0.00022 0.00432 -0.00849 -0.00763 2.01693 D1 -3.09944 0.00014 0.00702 0.00397 0.01189 -3.08755 D2 -0.18419 -0.00002 -0.02565 0.00075 -0.02479 -0.20898 D3 0.51092 -0.00011 0.06959 -0.02169 0.04695 0.55787 D4 -2.85702 -0.00027 0.03692 -0.02491 0.01027 -2.84675 D5 -1.18877 -0.00136 0.02019 -0.01499 0.00556 -1.18322 D6 1.72647 -0.00151 -0.01248 -0.01821 -0.03112 1.69535 D7 3.09973 -0.00066 -0.00051 -0.00848 -0.00962 3.09011 D8 -1.04884 0.00011 -0.00355 -0.00122 -0.00497 -1.05381 D9 0.98489 0.00015 0.00283 -0.00658 -0.00368 0.98121 D10 -1.15548 -0.00135 0.00815 -0.02112 -0.01431 -1.16979 D11 0.97914 -0.00058 0.00511 -0.01386 -0.00967 0.96947 D12 3.01287 -0.00054 0.01149 -0.01922 -0.00838 3.00450 D13 0.93718 -0.00084 0.00045 -0.00526 -0.00476 0.93242 D14 3.07180 -0.00006 -0.00259 0.00200 -0.00011 3.07169 D15 -1.17765 -0.00003 0.00379 -0.00336 0.00118 -1.17647 D16 3.11817 0.00101 -0.00186 0.02797 0.02559 -3.13942 D17 -0.30511 -0.00279 -0.04502 -0.03320 -0.07747 -0.38258 D18 1.23661 0.00092 -0.02828 0.00919 -0.01928 1.21732 D19 0.20032 0.00136 0.02967 0.03320 0.06163 0.26195 D20 3.06022 -0.00244 -0.01350 -0.02797 -0.04143 3.01878 D21 -1.68125 0.00127 0.00324 0.01443 0.01675 -1.66450 D22 2.12403 0.00193 0.01036 0.01488 0.02524 2.14926 D23 1.22889 0.00150 0.02424 0.02656 0.04933 1.27822 D24 -1.28487 -0.00153 -0.03100 -0.04260 -0.07335 -1.35822 D25 -2.18000 -0.00196 -0.01711 -0.03092 -0.04927 -2.22927 D26 -3.13270 0.00035 0.00538 0.01730 0.02277 -3.10992 D27 1.09852 0.00075 -0.00257 0.02840 0.02669 1.12520 D28 -1.02194 0.00145 0.00041 0.02989 0.03050 -0.99144 D29 0.97464 0.00004 0.00393 0.01066 0.01460 0.98923 D30 -1.07733 0.00045 -0.00402 0.02175 0.01851 -1.05882 D31 3.08540 0.00115 -0.00104 0.02324 0.02233 3.10772 D32 -1.03472 -0.00145 -0.00746 -0.02792 -0.03546 -1.07019 D33 -3.09718 -0.00095 -0.00238 -0.02209 -0.02422 -3.12140 D34 -2.51058 -0.00013 -0.00065 -0.02364 -0.02497 -2.53555 D35 1.71015 0.00037 0.00443 -0.01781 -0.01372 1.69642 D36 1.36352 -0.00200 -0.02476 -0.03040 -0.05538 1.30814 D37 -1.53390 -0.00084 0.01019 -0.01849 -0.00762 -1.54153 D38 3.11802 0.00037 -0.00382 -0.00522 -0.01074 3.10729 D39 0.22060 0.00153 0.03113 0.00668 0.03702 0.25762 D40 -0.39317 -0.00311 -0.05656 -0.04601 -0.10177 -0.49494 D41 2.99259 -0.00195 -0.02161 -0.03410 -0.05401 2.93858 D42 -0.06264 0.00000 0.00116 0.00416 0.00510 -0.05754 D43 -1.83564 -0.00190 -0.02463 -0.02268 -0.04718 -1.88282 D44 1.64493 0.00130 0.02480 0.02139 0.04538 1.69030 D45 -1.31795 0.00106 0.03206 0.01216 0.04407 -1.27387 D46 -3.09095 -0.00084 0.00626 -0.01468 -0.00820 -3.09916 D47 0.38961 0.00236 0.05570 0.02939 0.08435 0.47397 D48 1.57862 0.00002 -0.00224 -0.00073 -0.00235 1.57627 D49 -0.19439 -0.00188 -0.02804 -0.02758 -0.05463 -0.24901 D50 -2.99701 0.00131 0.02140 0.01649 0.03793 -2.95907 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.120706 0.001800 NO RMS Displacement 0.022961 0.001200 NO Predicted change in Energy=-2.614378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764651 0.916272 2.154914 2 1 0 2.307799 -0.006012 2.252304 3 1 0 2.367021 1.802376 2.206298 4 6 0 0.439879 0.980214 2.544187 5 6 0 -0.307937 2.136330 2.373278 6 1 0 -0.087613 0.067922 2.756762 7 1 0 -1.336212 2.181211 2.679291 8 1 0 0.191143 3.071831 2.274221 9 6 0 -0.517761 2.201466 0.230463 10 1 0 -1.067018 3.123523 0.183993 11 1 0 -1.096069 1.304630 0.127525 12 6 0 0.823797 2.188004 -0.115831 13 6 0 1.580556 1.037607 -0.034011 14 1 0 1.339682 3.128668 -0.188958 15 1 0 2.628004 1.057989 -0.270173 16 1 0 1.103142 0.082133 -0.129752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074757 0.000000 3 H 1.072693 1.809942 0.000000 4 C 1.382260 2.132361 2.122262 0.000000 5 C 2.414922 3.383244 2.700890 1.387459 0.000000 6 H 2.124335 2.449070 3.055580 1.075041 2.115163 7 H 3.389749 4.271426 3.752489 2.148289 1.073782 8 H 2.671441 3.735482 2.520034 2.123584 1.064919 9 C 3.250329 4.116380 3.519256 2.786009 2.154048 10 H 4.095710 5.045918 4.198544 3.526333 2.518674 11 H 3.527725 4.221230 4.069648 2.881776 2.521167 12 C 2.767452 3.553031 2.814700 2.946497 2.734804 13 C 2.200001 2.616344 2.494470 2.819848 3.250944 14 H 3.251005 4.089405 2.924334 3.591042 3.203816 15 H 2.578082 2.756360 2.599064 3.565749 4.095168 16 H 2.520532 2.670798 3.164452 2.897657 3.532142 6 7 8 9 10 6 H 0.000000 7 H 2.455808 0.000000 8 H 3.055162 1.813862 0.000000 9 C 3.334550 2.582059 2.331743 0.000000 10 H 4.112794 2.680845 2.440224 1.074259 0.000000 11 H 3.075600 2.708796 3.064019 1.072078 1.820001 12 C 3.684726 3.532477 2.625595 1.385597 2.130791 13 C 3.392859 4.144560 3.375865 2.414011 3.377606 14 H 4.481362 4.035460 2.718386 2.117951 2.435432 15 H 4.185349 5.067147 4.058053 3.384378 4.257451 16 H 3.122510 4.271686 3.943237 2.692332 3.749411 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 C 2.694757 1.379417 0.000000 14 H 3.059438 1.075331 2.110584 0.000000 15 H 3.753360 2.134460 1.073934 2.440099 0.000000 16 H 2.529272 2.124363 1.072391 3.056278 1.815825 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 -1.080060 1.194356 -0.237976 2 1 0 -1.399166 2.104789 0.235716 3 1 0 -0.894169 1.274806 -1.291372 4 6 0 -1.463202 -0.026017 0.285985 5 6 0 -1.017134 -1.219616 -0.263003 6 1 0 -1.909706 -0.058826 1.263364 7 1 0 -1.319468 -2.164967 0.146770 8 1 0 -0.675001 -1.235599 -1.271340 9 6 0 1.067940 -1.190097 0.276920 10 1 0 1.337642 -2.111469 -0.205125 11 1 0 0.929594 -1.238651 1.338925 12 6 0 1.422638 0.015170 -0.307372 13 6 0 1.064329 1.223789 0.252669 14 1 0 1.741300 0.008242 -1.334379 15 1 0 1.316031 2.145807 -0.237090 16 1 0 0.905872 1.290358 1.311198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780374 3.7055599 2.3469672 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 228.3431217659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000271 -0.001682 0.009349 Ang= -1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724492. 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) = -231.613795399 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002264751 0.000574981 -0.004605587 2 1 -0.000009343 0.000143613 -0.000307375 3 1 0.000518272 -0.000398002 -0.001559956 4 6 -0.001431046 0.002781447 -0.002373515 5 6 0.000861770 -0.003786340 -0.018062793 6 1 0.000648659 -0.001026394 -0.000717447 7 1 0.000384351 -0.000196262 0.000416049 8 1 0.002099132 0.005834575 0.011411645 9 6 0.002971910 -0.000882013 0.010772072 10 1 -0.001543944 -0.001099634 -0.002077134 11 1 -0.001411144 0.000225248 -0.000024326 12 6 -0.000210864 -0.003377500 -0.002161471 13 6 -0.000725659 0.001384133 0.011022124 14 1 -0.000089095 0.000661853 -0.000719781 15 1 -0.000317582 -0.000189623 -0.000890965 16 1 0.000519334 -0.000650080 -0.000121539 ------------------------------------------------------------------- Cartesian Forces: Max 0.018062793 RMS 0.004172539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009495483 RMS 0.001731194 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.22D-03 DEPred=-2.61D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 1.4270D+00 1.1346D+00 Trust test= 1.23D+00 RLast= 3.78D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01294 0.01606 0.02368 0.02926 0.03271 Eigenvalues --- 0.03924 0.04086 0.04643 0.05210 0.05422 Eigenvalues --- 0.06057 0.06389 0.06504 0.06909 0.07724 Eigenvalues --- 0.08018 0.08044 0.08519 0.09223 0.09406 Eigenvalues --- 0.10058 0.10548 0.12982 0.13752 0.15326 Eigenvalues --- 0.17016 0.29150 0.31124 0.33840 0.33874 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33909 Eigenvalues --- 0.37796 0.45939 0.51660 0.55088 0.64170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32452426D-03 EMin= 1.29395805D-02 Quartic linear search produced a step of 0.54449. Iteration 1 RMS(Cart)= 0.01981167 RMS(Int)= 0.00080338 Iteration 2 RMS(Cart)= 0.00047646 RMS(Int)= 0.00060566 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00060565 Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00002512 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00003059 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00003197 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003262 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 -0.00016 0.00527 -0.00471 0.00055 2.03155 R2 2.02710 -0.00011 0.00683 -0.00545 0.00138 2.02848 R3 2.61209 -0.00192 0.00683 -0.00780 -0.00090 2.61119 R4 4.15740 -0.00905 0.00000 0.00000 0.00000 4.15740 R5 2.62192 -0.00213 0.00288 -0.00514 -0.00230 2.61961 R6 2.03153 0.00041 0.00453 -0.00176 0.00277 2.03430 R7 2.02915 -0.00026 0.00532 -0.00525 0.00007 2.02922 R8 2.01241 0.00246 0.00655 0.00258 0.00964 2.02204 R9 4.07056 -0.00950 0.00000 0.00000 0.00000 4.07056 R10 4.40635 0.00081 0.05300 0.07286 0.12578 4.53213 R11 4.61136 0.00107 0.07051 0.07710 0.14875 4.76011 R12 4.96166 0.00162 0.09363 0.07359 0.16694 5.12859 R13 2.03006 0.00028 0.00477 -0.00258 0.00135 2.03140 R14 2.02593 0.00058 0.00494 -0.00140 0.00353 2.02947 R15 2.61840 -0.00108 0.00377 -0.00166 0.00123 2.61963 R16 2.60672 -0.00172 0.00912 -0.00492 0.00424 2.61096 R17 2.03208 0.00059 0.00336 -0.00036 0.00300 2.03508 R18 2.02944 -0.00012 0.00565 -0.00478 0.00086 2.03031 R19 2.02653 0.00036 0.00500 -0.00239 0.00261 2.02913 A1 2.00505 -0.00038 -0.00616 0.00079 -0.00540 1.99965 A2 2.09270 0.00045 -0.00186 -0.00071 -0.00266 2.09004 A3 1.75156 -0.00038 -0.00275 -0.00455 -0.00734 1.74422 A4 2.07887 0.00073 0.00040 0.01375 0.01388 2.09275 A5 1.61991 0.00066 0.01850 -0.00920 0.00913 1.62903 A6 1.76955 -0.00186 0.00101 -0.01413 -0.01290 1.75666 A7 2.11814 0.00124 0.00552 0.00026 0.00501 2.12315 A8 2.07910 -0.00196 -0.00429 -0.00957 -0.01365 2.06545 A9 2.05670 0.00083 -0.00529 0.01027 0.00513 2.06183 A10 2.11281 0.00017 -0.00346 -0.00890 -0.01330 2.09951 A11 2.08387 0.00078 -0.01175 0.00699 -0.00672 2.07715 A12 1.77240 -0.00110 0.00387 -0.00674 -0.00287 1.76953 A13 2.02482 -0.00170 -0.00068 -0.00634 -0.00965 2.01517 A14 1.76089 -0.00118 0.01861 -0.00662 0.01199 1.77288 A15 1.42695 -0.00427 -0.02182 -0.02980 -0.05216 1.37480 A16 1.47253 -0.00544 -0.02761 -0.03935 -0.06638 1.40615 A17 0.86536 -0.00045 -0.01561 -0.01554 -0.03024 0.83512 A18 1.68987 0.00110 0.01261 0.00848 0.02059 1.71046 A19 1.69387 -0.00063 0.01481 -0.00220 0.01317 1.70704 A20 1.72543 0.00033 0.01634 -0.00295 0.01307 1.73849 A21 2.16568 0.00000 0.01138 -0.00926 0.00158 2.16726 A22 2.02424 -0.00071 -0.00689 -0.01033 -0.01803 2.00621 A23 2.08583 -0.00004 -0.00207 -0.00074 -0.00393 2.08190 A24 2.08307 0.00039 -0.00873 0.00954 -0.00021 2.08286 A25 1.93792 -0.00001 -0.01974 -0.00705 -0.02684 1.91108 A26 1.45357 0.00014 0.00861 0.00565 0.01459 1.46816 A27 2.12287 -0.00063 0.00407 -0.00114 0.00243 2.12530 A28 2.06348 0.00029 -0.00242 -0.00179 -0.00445 2.05903 A29 2.06051 0.00032 -0.00747 0.00444 -0.00303 2.05748 A30 1.72229 0.00094 0.01119 0.00302 0.01397 1.73626 A31 1.70947 0.00024 0.01887 0.00329 0.02228 1.73175 A32 1.64782 -0.00067 0.01441 -0.00592 0.00890 1.65671 A33 2.10158 -0.00011 -0.00457 -0.00351 -0.00907 2.09250 A34 2.08693 0.00011 -0.00779 0.00851 -0.00025 2.08668 A35 2.01693 -0.00023 -0.00415 -0.00523 -0.01057 2.00636 D1 -3.08755 -0.00027 0.00647 -0.00555 0.00095 -3.08660 D2 -0.20898 0.00037 -0.01350 0.00021 -0.01332 -0.22230 D3 0.55787 -0.00193 0.02556 -0.03623 -0.01060 0.54727 D4 -2.84675 -0.00129 0.00559 -0.03048 -0.02487 -2.87161 D5 -1.18322 -0.00181 0.00302 -0.02100 -0.01770 -1.20092 D6 1.69535 -0.00117 -0.01695 -0.01525 -0.03197 1.66338 D7 3.09011 -0.00022 -0.00524 0.00001 -0.00536 3.08475 D8 -1.05381 -0.00002 -0.00271 -0.00197 -0.00459 -1.05840 D9 0.98121 -0.00035 -0.00200 -0.00795 -0.00986 0.97135 D10 -1.16979 -0.00052 -0.00779 -0.00191 -0.00993 -1.17972 D11 0.96947 -0.00032 -0.00526 -0.00390 -0.00916 0.96031 D12 3.00450 -0.00065 -0.00456 -0.00988 -0.01443 2.99007 D13 0.93242 0.00009 -0.00259 0.00742 0.00448 0.93691 D14 3.07169 0.00028 -0.00006 0.00544 0.00525 3.07695 D15 -1.17647 -0.00005 0.00064 -0.00054 -0.00002 -1.17649 D16 -3.13942 0.00006 0.01393 0.00560 0.01911 -3.12031 D17 -0.38258 -0.00255 -0.04218 -0.02037 -0.06232 -0.44490 D18 1.21732 0.00223 -0.01050 0.02264 0.01209 1.22941 D19 0.26195 -0.00017 0.03356 0.00278 0.03607 0.29802 D20 3.01878 -0.00278 -0.02256 -0.02320 -0.04535 2.97343 D21 -1.66450 0.00201 0.00912 0.01981 0.02906 -1.63544 D22 2.14926 0.00111 0.01374 0.00527 0.01953 2.16879 D23 1.27822 0.00096 0.02686 0.01658 0.04137 1.31958 D24 -1.35822 -0.00100 -0.03994 -0.02018 -0.05891 -1.41713 D25 -2.22927 -0.00115 -0.02683 -0.00887 -0.03707 -2.26634 D26 -3.10992 -0.00030 0.01240 -0.00259 0.00971 -3.10022 D27 1.12520 0.00034 0.01453 0.00675 0.02111 1.14631 D28 -0.99144 0.00001 0.01661 -0.00189 0.01447 -0.97697 D29 0.98923 0.00038 0.00795 0.01220 0.02069 1.00992 D30 -1.05882 0.00102 0.01008 0.02154 0.03209 -1.02673 D31 3.10772 0.00069 0.01216 0.01290 0.02545 3.13317 D32 -1.07019 -0.00048 -0.01931 -0.00661 -0.02566 -1.09585 D33 -3.12140 -0.00088 -0.01319 -0.01301 -0.02583 3.13595 D34 -2.53555 0.00052 -0.01359 -0.00090 -0.01495 -2.55050 D35 1.69642 0.00012 -0.00747 -0.00729 -0.01513 1.68130 D36 1.30814 -0.00080 -0.03015 -0.00342 -0.03350 1.27464 D37 -1.54153 -0.00077 -0.00415 -0.01009 -0.01380 -1.55533 D38 3.10729 0.00069 -0.00585 0.00459 -0.00212 3.10516 D39 0.25762 0.00072 0.02016 -0.00208 0.01757 0.27519 D40 -0.49494 -0.00037 -0.05541 -0.00180 -0.05717 -0.55212 D41 2.93858 -0.00034 -0.02941 -0.00847 -0.03748 2.90110 D42 -0.05754 0.00018 0.00277 -0.00114 0.00083 -0.05671 D43 -1.88282 -0.00069 -0.02569 -0.00595 -0.03202 -1.91484 D44 1.69030 -0.00001 0.02471 -0.00411 0.01976 1.71006 D45 -1.27387 0.00052 0.02400 -0.00205 0.02214 -1.25173 D46 -3.09916 -0.00034 -0.00447 -0.00685 -0.01071 -3.10986 D47 0.47397 0.00033 0.04593 -0.00502 0.04107 0.51504 D48 1.57627 0.00049 -0.00128 0.00361 0.00224 1.57851 D49 -0.24901 -0.00038 -0.02974 -0.00120 -0.03062 -0.27963 D50 -2.95907 0.00029 0.02065 0.00064 0.02116 -2.93791 Item Value Threshold Converged? Maximum Force 0.003651 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.138755 0.001800 NO RMS Displacement 0.019786 0.001200 NO Predicted change in Energy=-1.112054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769132 0.925934 2.166312 2 1 0 2.309428 0.001471 2.262111 3 1 0 2.379708 1.807249 2.218457 4 6 0 0.440237 0.985383 2.540247 5 6 0 -0.311350 2.138225 2.373715 6 1 0 -0.081183 0.061401 2.722562 7 1 0 -1.337155 2.166457 2.689960 8 1 0 0.188167 3.084133 2.347646 9 6 0 -0.517612 2.205537 0.230621 10 1 0 -1.062669 3.129511 0.161688 11 1 0 -1.112291 1.318982 0.113399 12 6 0 0.820223 2.178835 -0.131542 13 6 0 1.580449 1.030234 -0.023099 14 1 0 1.337921 3.118814 -0.222013 15 1 0 2.622248 1.050973 -0.284906 16 1 0 1.107810 0.071028 -0.120650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075048 0.000000 3 H 1.073423 1.807673 0.000000 4 C 1.381783 2.130568 2.130859 0.000000 5 C 2.416831 3.383290 2.715777 1.386239 0.000000 6 H 2.116719 2.435288 3.059100 1.076504 2.118459 7 H 3.385576 4.262369 3.763830 2.139269 1.073817 8 H 2.681447 3.742976 2.539680 2.122590 1.070019 9 C 3.257834 4.120317 3.536182 2.782197 2.154049 10 H 4.110154 5.056426 4.222397 3.537450 2.537753 11 H 3.559710 4.249818 4.106547 2.900210 2.534106 12 C 2.783940 3.562052 2.844743 2.950792 2.749258 13 C 2.200000 2.609971 2.503426 2.805858 3.248271 14 H 3.270896 4.102746 2.959969 3.603809 3.227918 15 H 2.598444 2.772473 2.626330 3.570289 4.105652 16 H 2.529508 2.669508 3.178618 2.891724 3.536831 6 7 8 9 10 6 H 0.000000 7 H 2.451488 0.000000 8 H 3.057781 1.812710 0.000000 9 C 3.316257 2.592590 2.398302 0.000000 10 H 4.115178 2.719370 2.518941 1.074973 0.000000 11 H 3.074480 2.721662 3.130305 1.073948 1.811852 12 C 3.666330 3.551804 2.713933 1.386246 2.129566 13 C 3.352360 4.142959 3.431819 2.418175 3.380412 14 H 4.475729 4.067260 2.815366 2.117063 2.431085 15 H 4.163251 5.076515 4.121750 3.384894 4.254219 16 H 3.081826 4.274132 4.002129 2.705830 3.760985 11 12 13 14 15 11 H 0.000000 12 C 2.129308 0.000000 13 C 2.711615 1.381661 0.000000 14 H 3.058665 1.076920 2.112002 0.000000 15 H 3.765270 2.131405 1.074392 2.435040 0.000000 16 H 2.557541 2.127364 1.073770 3.058141 1.811297 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 -1.097915 1.185437 -0.242867 2 1 0 -1.419087 2.092271 0.236954 3 1 0 -0.921279 1.276967 -1.297694 4 6 0 -1.455763 -0.037265 0.292174 5 6 0 -1.010344 -1.229768 -0.256641 6 1 0 -1.869302 -0.058953 1.285842 7 1 0 -1.317730 -2.168285 0.165003 8 1 0 -0.742662 -1.256418 -1.292294 9 6 0 1.078790 -1.184429 0.266224 10 1 0 1.373803 -2.098357 -0.216756 11 1 0 0.963940 -1.251868 1.331881 12 6 0 1.433572 0.028611 -0.303286 13 6 0 1.045506 1.233466 0.250533 14 1 0 1.762232 0.028282 -1.328829 15 1 0 1.312682 2.155396 -0.232148 16 1 0 0.894322 1.304641 1.311221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662780 3.6921705 2.3390571 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 227.9973183055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000027 -0.001981 -0.004145 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724492. 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) = -231.615281622 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0022 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 -0.002177633 0.000001155 -0.005454720 2 1 -0.000216450 0.000141685 -0.000367910 3 1 -0.000854472 -0.000019400 -0.001431465 4 6 0.001799567 -0.001129038 -0.003096120 5 6 0.000840911 0.000476101 -0.015592219 6 1 0.000264661 0.000411781 -0.000284304 7 1 -0.000475205 0.000008009 -0.001111721 8 1 0.000113149 0.002355043 0.006310167 9 6 -0.000167074 -0.000572364 0.010442035 10 1 -0.000684032 -0.000658657 -0.000920144 11 1 0.000072067 0.000110665 0.002170956 12 6 0.003611040 -0.003049240 0.002311932 13 6 -0.002186387 0.002258109 0.005252218 14 1 -0.000437826 -0.000376446 -0.000628805 15 1 0.000152085 -0.000102327 0.000768698 16 1 0.000345599 0.000144925 0.001631402 ------------------------------------------------------------------- Cartesian Forces: Max 0.015592219 RMS 0.003316502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010358651 RMS 0.001750549 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.49D-03 DEPred=-1.11D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.9081D+00 1.0071D+00 Trust test= 1.34D+00 RLast= 3.36D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.01068 0.01308 0.02354 0.02933 0.03296 Eigenvalues --- 0.03961 0.04213 0.04678 0.05218 0.05640 Eigenvalues --- 0.06005 0.06119 0.06424 0.06956 0.07679 Eigenvalues --- 0.08022 0.08056 0.08567 0.09172 0.09355 Eigenvalues --- 0.10052 0.10439 0.12450 0.13811 0.15314 Eigenvalues --- 0.17004 0.28997 0.31027 0.33852 0.33874 Eigenvalues --- 0.33875 0.33875 0.33875 0.33886 0.34024 Eigenvalues --- 0.37830 0.46223 0.51745 0.55956 0.63649 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.03250500D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55991 -0.55991 Iteration 1 RMS(Cart)= 0.01704569 RMS(Int)= 0.00055467 Iteration 2 RMS(Cart)= 0.00035389 RMS(Int)= 0.00040569 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040569 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001367 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001432 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 -0.00026 0.00031 0.00013 0.00044 2.03198 R2 2.02848 -0.00057 0.00077 -0.00116 -0.00038 2.02809 R3 2.61119 -0.00300 -0.00051 -0.00602 -0.00660 2.60459 R4 4.15740 -0.00953 0.00000 0.00000 0.00000 4.15740 R5 2.61961 0.00048 -0.00129 0.00191 0.00075 2.62036 R6 2.03430 -0.00053 0.00155 -0.00172 -0.00017 2.03413 R7 2.02922 0.00013 0.00004 0.00214 0.00217 2.03139 R8 2.02204 0.00096 0.00540 0.00117 0.00732 2.02936 R9 4.07056 -0.01036 0.00000 0.00000 0.00001 4.07057 R10 4.53213 -0.00093 0.07042 0.04282 0.11276 4.64489 R11 4.76011 -0.00027 0.08329 0.04850 0.13243 4.89254 R12 5.12859 0.00039 0.09347 0.04298 0.13647 5.26506 R13 2.03140 0.00034 0.00076 0.00096 0.00093 2.03233 R14 2.02947 -0.00037 0.00198 -0.00119 0.00079 2.03026 R15 2.61963 0.00067 0.00069 0.00329 0.00327 2.62290 R16 2.61096 -0.00375 0.00237 -0.00703 -0.00478 2.60618 R17 2.03508 -0.00049 0.00168 -0.00198 -0.00030 2.03479 R18 2.03031 -0.00004 0.00048 0.00122 0.00170 2.03201 R19 2.02913 -0.00043 0.00146 -0.00132 0.00014 2.02927 A1 1.99965 0.00016 -0.00303 0.00589 0.00278 2.00243 A2 2.09004 0.00038 -0.00149 0.00477 0.00319 2.09323 A3 1.74422 -0.00042 -0.00411 -0.00461 -0.00886 1.73536 A4 2.09275 0.00012 0.00777 -0.00115 0.00631 2.09905 A5 1.62903 0.00039 0.00511 -0.00823 -0.00306 1.62597 A6 1.75666 -0.00131 -0.00722 -0.00736 -0.01441 1.74224 A7 2.12315 0.00083 0.00281 0.00198 0.00441 2.12757 A8 2.06545 -0.00067 -0.00764 0.00052 -0.00694 2.05851 A9 2.06183 -0.00005 0.00287 -0.00116 0.00186 2.06369 A10 2.09951 0.00058 -0.00745 0.00055 -0.00736 2.09215 A11 2.07715 0.00050 -0.00376 0.00461 -0.00017 2.07698 A12 1.76953 -0.00144 -0.00161 -0.00865 -0.01052 1.75900 A13 2.01517 -0.00156 -0.00540 -0.00387 -0.01036 2.00481 A14 1.77288 -0.00169 0.00671 -0.01597 -0.00932 1.76356 A15 1.37480 -0.00385 -0.02920 -0.01854 -0.04805 1.32674 A16 1.40615 -0.00458 -0.03717 -0.02294 -0.05947 1.34668 A17 0.83512 0.00012 -0.01693 -0.00626 -0.02242 0.81270 A18 1.71046 0.00095 0.01153 0.00434 0.01550 1.72596 A19 1.70704 -0.00117 0.00737 -0.01291 -0.00511 1.70193 A20 1.73849 0.00006 0.00732 -0.00360 0.00364 1.74213 A21 2.16726 -0.00088 0.00089 -0.01748 -0.01716 2.15010 A22 2.00621 -0.00009 -0.01009 0.00013 -0.00997 1.99625 A23 2.08190 -0.00022 -0.00220 0.00401 0.00124 2.08313 A24 2.08286 0.00039 -0.00012 0.00186 0.00157 2.08443 A25 1.91108 0.00052 -0.01503 0.00270 -0.01238 1.89870 A26 1.46816 0.00032 0.00817 0.00564 0.01437 1.48253 A27 2.12530 -0.00033 0.00136 0.00189 0.00325 2.12855 A28 2.05903 0.00020 -0.00249 -0.00101 -0.00372 2.05531 A29 2.05748 0.00022 -0.00170 0.00289 0.00126 2.05874 A30 1.73626 0.00090 0.00782 -0.00288 0.00469 1.74095 A31 1.73175 -0.00033 0.01247 -0.00750 0.00493 1.73667 A32 1.65671 -0.00145 0.00498 -0.01394 -0.00868 1.64804 A33 2.09250 0.00003 -0.00508 0.00554 0.00041 2.09291 A34 2.08668 0.00028 -0.00014 0.00402 0.00355 2.09022 A35 2.00636 0.00007 -0.00592 0.00154 -0.00460 2.00176 D1 -3.08660 -0.00016 0.00053 -0.00629 -0.00586 -3.09246 D2 -0.22230 0.00031 -0.00746 -0.00095 -0.00839 -0.23069 D3 0.54727 -0.00171 -0.00593 -0.02962 -0.03567 0.51160 D4 -2.87161 -0.00124 -0.01392 -0.02427 -0.03820 -2.90982 D5 -1.20092 -0.00139 -0.00991 -0.01494 -0.02489 -1.22581 D6 1.66338 -0.00092 -0.01790 -0.00959 -0.02742 1.63596 D7 3.08475 -0.00014 -0.00300 0.00426 0.00111 3.08586 D8 -1.05840 0.00006 -0.00257 0.00698 0.00448 -1.05392 D9 0.97135 -0.00025 -0.00552 0.00413 -0.00134 0.97002 D10 -1.17972 0.00005 -0.00556 0.00779 0.00201 -1.17771 D11 0.96031 0.00025 -0.00513 0.01051 0.00538 0.96570 D12 2.99007 -0.00006 -0.00808 0.00766 -0.00044 2.98963 D13 0.93691 0.00003 0.00251 0.00316 0.00522 0.94213 D14 3.07695 0.00023 0.00294 0.00588 0.00859 3.08554 D15 -1.17649 -0.00008 -0.00001 0.00303 0.00277 -1.17372 D16 -3.12031 -0.00059 0.01070 -0.01041 0.00032 -3.11999 D17 -0.44490 -0.00215 -0.03489 -0.00832 -0.04323 -0.48813 D18 1.22941 0.00226 0.00677 0.01519 0.02214 1.25155 D19 0.29802 -0.00096 0.02020 -0.01600 0.00421 0.30223 D20 2.97343 -0.00252 -0.02539 -0.01391 -0.03935 2.93408 D21 -1.63544 0.00189 0.01627 0.00961 0.02602 -1.60942 D22 2.16879 0.00092 0.01093 0.00027 0.01251 2.18130 D23 1.31958 0.00008 0.02316 0.00309 0.02506 1.34465 D24 -1.41713 -0.00004 -0.03298 0.00327 -0.02833 -1.44546 D25 -2.26634 -0.00088 -0.02076 0.00609 -0.01578 -2.28212 D26 -3.10022 -0.00017 0.00544 -0.00530 0.00017 -3.10005 D27 1.14631 -0.00002 0.01182 -0.00349 0.00820 1.15452 D28 -0.97697 -0.00011 0.00810 -0.00082 0.00705 -0.96992 D29 1.00992 0.00041 0.01158 0.00360 0.01556 1.02548 D30 -1.02673 0.00055 0.01797 0.00541 0.02359 -1.00314 D31 3.13317 0.00046 0.01425 0.00808 0.02244 -3.12758 D32 -1.09585 -0.00065 -0.01437 -0.00245 -0.01656 -1.11241 D33 3.13595 -0.00103 -0.01446 -0.00766 -0.02190 3.11405 D34 -2.55050 0.00047 -0.00837 0.00174 -0.00690 -2.55740 D35 1.68130 0.00009 -0.00847 -0.00347 -0.01224 1.66906 D36 1.27464 -0.00005 -0.01876 0.00580 -0.01260 1.26204 D37 -1.55533 -0.00044 -0.00773 -0.00850 -0.01571 -1.57104 D38 3.10516 0.00105 -0.00119 0.01002 0.00863 3.11379 D39 0.27519 0.00066 0.00984 -0.00428 0.00552 0.28071 D40 -0.55212 0.00119 -0.03201 0.02284 -0.00929 -0.56141 D41 2.90110 0.00079 -0.02098 0.00854 -0.01240 2.88870 D42 -0.05671 0.00020 0.00047 -0.00102 -0.00130 -0.05801 D43 -1.91484 0.00000 -0.01793 0.00798 -0.01044 -1.92529 D44 1.71006 -0.00089 0.01106 -0.01815 -0.00771 1.70235 D45 -1.25173 0.00056 0.01240 -0.00527 0.00722 -1.24451 D46 -3.10986 0.00037 -0.00600 0.00373 -0.00191 -3.11178 D47 0.51504 -0.00053 0.02300 -0.02241 0.00082 0.51586 D48 1.57851 0.00095 0.00125 0.00835 0.00949 1.58799 D49 -0.27963 0.00076 -0.01714 0.01735 0.00035 -0.27928 D50 -2.93791 -0.00014 0.01185 -0.00878 0.00309 -2.93483 Item Value Threshold Converged? Maximum Force 0.003449 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.125351 0.001800 NO RMS Displacement 0.017066 0.001200 NO Predicted change in Energy=-5.535895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772207 0.932231 2.171970 2 1 0 2.313229 0.007327 2.261817 3 1 0 2.381372 1.814751 2.215306 4 6 0 0.441872 0.988206 2.528005 5 6 0 -0.309641 2.143443 2.375009 6 1 0 -0.078604 0.058671 2.682080 7 1 0 -1.339740 2.156628 2.682055 8 1 0 0.185419 3.095620 2.413979 9 6 0 -0.516971 2.208494 0.231946 10 1 0 -1.062133 3.131517 0.145644 11 1 0 -1.119447 1.325743 0.122238 12 6 0 0.820706 2.171333 -0.136461 13 6 0 1.579027 1.025550 -0.017544 14 1 0 1.337512 3.109807 -0.244148 15 1 0 2.619866 1.040957 -0.287122 16 1 0 1.108391 0.063885 -0.100264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075279 0.000000 3 H 1.073220 1.809307 0.000000 4 C 1.378290 2.129544 2.131341 0.000000 5 C 2.417096 3.384561 2.715713 1.386634 0.000000 6 H 2.109224 2.429017 3.058297 1.076416 2.119893 7 H 3.382832 4.259141 3.765821 2.136138 1.074967 8 H 2.693829 3.753436 2.549962 2.126021 1.073893 9 C 3.260810 4.120139 3.533998 2.771348 2.154051 10 H 4.120236 5.062788 4.227895 3.539980 2.551980 11 H 3.566219 4.254325 4.108016 2.887795 2.529702 12 C 2.787397 3.558410 2.844932 2.939844 2.754259 13 C 2.200000 2.602175 2.500443 2.788249 3.246700 14 H 3.281528 4.105760 2.969129 3.603913 3.241444 15 H 2.603359 2.767581 2.630168 3.559687 4.109066 16 H 2.521453 2.652218 3.169839 2.864683 3.530205 6 7 8 9 10 6 H 0.000000 7 H 2.447834 0.000000 8 H 3.060171 1.810989 0.000000 9 C 3.288931 2.585087 2.457970 0.000000 10 H 4.104050 2.731457 2.589019 1.075463 0.000000 11 H 3.040003 2.700289 3.176038 1.074366 1.806835 12 C 3.635419 3.551306 2.786151 1.387979 2.132280 13 C 3.312184 4.133566 3.484198 2.419671 3.381930 14 H 4.458434 4.079080 2.897095 2.116161 2.431194 15 H 4.130712 5.073383 4.176616 3.387081 4.256153 16 H 3.024966 4.256080 4.045332 2.711367 3.765901 11 12 13 14 15 11 H 0.000000 12 C 2.132168 0.000000 13 C 2.718716 1.379134 0.000000 14 H 3.058393 1.076763 2.110404 0.000000 15 H 3.772418 2.130123 1.075293 2.434424 0.000000 16 H 2.570030 2.127301 1.073844 3.057914 1.809459 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 -1.105271 1.182016 -0.246329 2 1 0 -1.419974 2.090417 0.235329 3 1 0 -0.924844 1.271978 -1.300443 4 6 0 -1.442258 -0.038053 0.299156 5 6 0 -1.010038 -1.233186 -0.255458 6 1 0 -1.825177 -0.052388 1.305058 7 1 0 -1.308853 -2.166981 0.185327 8 1 0 -0.808572 -1.275316 -1.309442 9 6 0 1.080827 -1.183866 0.260088 10 1 0 1.391610 -2.095355 -0.218683 11 1 0 0.964657 -1.259876 1.325447 12 6 0 1.434512 0.034859 -0.302140 13 6 0 1.037683 1.235393 0.248546 14 1 0 1.774711 0.036022 -1.323747 15 1 0 1.307373 2.159950 -0.229697 16 1 0 0.876340 1.308574 1.307675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5587293 3.7015667 2.3424268 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 228.0321867968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000319 -0.001599 -0.001145 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.616029746 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0022 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 -0.001556881 -0.000098064 -0.005658678 2 1 -0.000395644 0.000415361 -0.000284372 3 1 -0.000870813 0.000088450 -0.000523560 4 6 0.002951955 -0.002729654 -0.001133688 5 6 -0.001189192 0.002706902 -0.015211189 6 1 -0.000314033 0.000601080 0.000086033 7 1 0.000053243 -0.000102674 -0.001265729 8 1 -0.000737948 -0.000176217 0.002196586 9 6 -0.000733173 0.000041925 0.012888768 10 1 0.000152538 -0.000404455 -0.000396958 11 1 0.000715299 -0.000200907 0.002333427 12 6 0.003712006 -0.001638061 0.002245709 13 6 -0.001383288 0.001290548 0.002333249 14 1 -0.000173727 -0.000386298 -0.000536744 15 1 -0.000280570 0.000190428 0.001293137 16 1 0.000050228 0.000401633 0.001634009 ------------------------------------------------------------------- Cartesian Forces: Max 0.015211189 RMS 0.003258251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010203991 RMS 0.001578854 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -7.48D-04 DEPred=-5.54D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.9081D+00 8.0289D-01 Trust test= 1.35D+00 RLast= 2.68D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00844 0.01321 0.02358 0.02934 0.03315 Eigenvalues --- 0.03984 0.04260 0.04457 0.05266 0.05617 Eigenvalues --- 0.05775 0.06147 0.06439 0.06948 0.07697 Eigenvalues --- 0.08047 0.08111 0.08758 0.09171 0.09317 Eigenvalues --- 0.09979 0.10251 0.12132 0.14178 0.15467 Eigenvalues --- 0.16944 0.28931 0.30930 0.33860 0.33874 Eigenvalues --- 0.33875 0.33875 0.33880 0.33893 0.34027 Eigenvalues --- 0.37831 0.46304 0.51891 0.56015 0.63316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.01182267D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16941 -1.71090 0.54149 Iteration 1 RMS(Cart)= 0.01397994 RMS(Int)= 0.00031577 Iteration 2 RMS(Cart)= 0.00019027 RMS(Int)= 0.00024537 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024537 Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00002416 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00002956 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00003093 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003158 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03198 -0.00058 0.00021 -0.00241 -0.00220 2.02978 R2 2.02809 -0.00044 -0.00120 0.00013 -0.00107 2.02702 R3 2.60459 -0.00226 -0.00723 -0.00125 -0.00858 2.59601 R4 4.15740 -0.00750 0.00000 0.00000 0.00000 4.15740 R5 2.62036 0.00190 0.00212 0.00351 0.00574 2.62610 R6 2.03413 -0.00035 -0.00169 0.00127 -0.00043 2.03370 R7 2.03139 -0.00041 0.00250 -0.00344 -0.00093 2.03046 R8 2.02936 0.00030 0.00334 -0.00138 0.00199 2.03135 R9 4.07057 -0.01020 0.00001 0.00000 0.00000 4.07057 R10 4.64489 -0.00253 0.06375 0.00847 0.07209 4.71698 R11 4.89254 -0.00134 0.07431 0.01735 0.09119 4.98373 R12 5.26506 -0.00032 0.06920 0.02225 0.09165 5.35672 R13 2.03233 0.00032 0.00035 -0.00153 -0.00100 2.03133 R14 2.03026 -0.00047 -0.00099 0.00006 -0.00093 2.02933 R15 2.62290 0.00127 0.00316 0.00137 0.00478 2.62768 R16 2.60618 -0.00322 -0.00788 -0.00189 -0.00988 2.59631 R17 2.03479 -0.00037 -0.00197 0.00123 -0.00075 2.03404 R18 2.03201 -0.00059 0.00152 -0.00347 -0.00195 2.03006 R19 2.02927 -0.00051 -0.00125 -0.00024 -0.00148 2.02779 A1 2.00243 0.00022 0.00617 0.00023 0.00624 2.00866 A2 2.09323 0.00014 0.00516 -0.00062 0.00454 2.09777 A3 1.73536 -0.00028 -0.00638 -0.00248 -0.00879 1.72657 A4 2.09905 -0.00006 -0.00014 -0.00185 -0.00220 2.09686 A5 1.62597 0.00052 -0.00852 0.00336 -0.00505 1.62092 A6 1.74224 -0.00088 -0.00987 0.00405 -0.00604 1.73620 A7 2.12757 0.00029 0.00245 -0.00428 -0.00160 2.12597 A8 2.05851 0.00025 -0.00073 0.00523 0.00440 2.06291 A9 2.06369 -0.00049 -0.00061 -0.00253 -0.00318 2.06051 A10 2.09215 0.00040 -0.00140 -0.00355 -0.00503 2.08711 A11 2.07698 0.00000 0.00344 0.00025 0.00456 2.08154 A12 1.75900 -0.00115 -0.01075 0.00027 -0.01066 1.74834 A13 2.00481 -0.00088 -0.00689 0.00111 -0.00437 2.00043 A14 1.76356 -0.00142 -0.01739 -0.00053 -0.01811 1.74545 A15 1.32674 -0.00321 -0.02795 -0.00404 -0.03181 1.29493 A16 1.34668 -0.00336 -0.03360 -0.00427 -0.03807 1.30861 A17 0.81270 0.00026 -0.00984 -0.00386 -0.01398 0.79872 A18 1.72596 0.00090 0.00698 0.00495 0.01209 1.73805 A19 1.70193 -0.00122 -0.01311 -0.00661 -0.01985 1.68208 A20 1.74213 0.00054 -0.00282 0.00541 0.00277 1.74490 A21 2.15010 -0.00100 -0.02092 -0.00775 -0.02849 2.12162 A22 1.99625 0.00036 -0.00190 0.00367 0.00207 1.99832 A23 2.08313 -0.00065 0.00358 -0.00165 0.00208 2.08522 A24 2.08443 0.00017 0.00195 -0.00401 -0.00181 2.08262 A25 1.89870 0.00058 0.00006 -0.00284 -0.00279 1.89591 A26 1.48253 0.00057 0.00891 0.00668 0.01555 1.49808 A27 2.12855 -0.00044 0.00249 -0.00466 -0.00205 2.12650 A28 2.05531 0.00038 -0.00194 0.00238 0.00041 2.05573 A29 2.05874 0.00011 0.00312 0.00224 0.00526 2.06400 A30 1.74095 0.00060 -0.00208 0.00037 -0.00170 1.73926 A31 1.73667 -0.00028 -0.00630 -0.00266 -0.00899 1.72769 A32 1.64804 -0.00136 -0.01497 -0.00361 -0.01855 1.62948 A33 2.09291 -0.00009 0.00539 -0.00158 0.00405 2.09696 A34 2.09022 0.00030 0.00428 0.00067 0.00494 2.09516 A35 2.00176 0.00025 0.00035 0.00368 0.00396 2.00573 D1 -3.09246 0.00002 -0.00736 0.00174 -0.00560 -3.09805 D2 -0.23069 0.00011 -0.00260 -0.00507 -0.00760 -0.23829 D3 0.51160 -0.00078 -0.03597 0.00718 -0.02890 0.48270 D4 -2.90982 -0.00070 -0.03121 0.00037 -0.03090 -2.94072 D5 -1.22581 -0.00084 -0.01952 0.00117 -0.01858 -1.24439 D6 1.63596 -0.00076 -0.01476 -0.00563 -0.02058 1.61537 D7 3.08586 -0.00001 0.00420 0.00582 0.01002 3.09588 D8 -1.05392 -0.00001 0.00773 0.00342 0.01102 -1.04290 D9 0.97002 -0.00010 0.00378 0.00595 0.00972 0.97973 D10 -1.17771 0.00029 0.00772 0.00641 0.01416 -1.16355 D11 0.96570 0.00029 0.01125 0.00402 0.01516 0.98085 D12 2.98963 0.00020 0.00730 0.00655 0.01386 3.00348 D13 0.94213 0.00020 0.00367 0.00600 0.00974 0.95186 D14 3.08554 0.00020 0.00720 0.00361 0.01073 3.09627 D15 -1.17372 0.00011 0.00325 0.00613 0.00943 -1.16428 D16 -3.11999 -0.00067 -0.00997 -0.00736 -0.01706 -3.13705 D17 -0.48813 -0.00195 -0.01681 -0.01177 -0.02868 -0.51681 D18 1.25155 0.00168 0.01934 -0.00546 0.01398 1.26553 D19 0.30223 -0.00087 -0.01462 -0.00173 -0.01623 0.28600 D20 2.93408 -0.00215 -0.02145 -0.00613 -0.02785 2.90623 D21 -1.60942 0.00148 0.01470 0.00017 0.01482 -1.59460 D22 2.18130 0.00105 0.00406 0.00179 0.00623 2.18753 D23 1.34465 0.00008 0.00691 0.00489 0.01268 1.35732 D24 -1.44546 0.00018 -0.00123 -0.00371 -0.00519 -1.45066 D25 -2.28212 -0.00079 0.00162 -0.00061 0.00126 -2.28086 D26 -3.10005 -0.00003 -0.00506 -0.00144 -0.00626 -3.10631 D27 1.15452 -0.00032 -0.00184 -0.00478 -0.00623 1.14828 D28 -0.96992 -0.00029 0.00041 -0.00011 0.00051 -0.96941 D29 1.02548 0.00046 0.00699 0.00248 0.00900 1.03448 D30 -1.00314 0.00017 0.01022 -0.00085 0.00903 -0.99411 D31 -3.12758 0.00020 0.01246 0.00382 0.01578 -3.11180 D32 -1.11241 -0.00089 -0.00547 0.00250 -0.00305 -1.11546 D33 3.11405 -0.00125 -0.01162 -0.00190 -0.01368 3.10038 D34 -2.55740 0.00047 0.00003 0.00370 0.00385 -2.55355 D35 1.66906 0.00011 -0.00612 -0.00070 -0.00678 1.66228 D36 1.26204 0.00015 0.00341 -0.00280 0.00061 1.26265 D37 -1.57104 -0.00008 -0.01089 -0.00306 -0.01403 -1.58506 D38 3.11379 0.00134 0.01124 0.00600 0.01762 3.13141 D39 0.28071 0.00112 -0.00306 0.00574 0.00298 0.28370 D40 -0.56141 0.00121 0.02010 0.00300 0.02310 -0.53831 D41 2.88870 0.00099 0.00579 0.00274 0.00846 2.89716 D42 -0.05801 0.00004 -0.00198 -0.00383 -0.00565 -0.06366 D43 -1.92529 0.00002 0.00513 -0.00029 0.00489 -1.92039 D44 1.70235 -0.00112 -0.01971 -0.00769 -0.02734 1.67501 D45 -1.24451 0.00082 -0.00354 0.00314 -0.00046 -1.24496 D46 -3.11178 0.00080 0.00356 0.00667 0.01008 -3.10169 D47 0.51586 -0.00034 -0.02128 -0.00073 -0.02214 0.49371 D48 1.58799 0.00109 0.00989 0.00342 0.01342 1.60142 D49 -0.27928 0.00107 0.01699 0.00696 0.02397 -0.25531 D50 -2.93483 -0.00007 -0.00785 -0.00045 -0.00826 -2.94309 Item Value Threshold Converged? Maximum Force 0.002896 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.088032 0.001800 NO RMS Displacement 0.014016 0.001200 NO Predicted change in Energy=-1.902853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771609 0.935687 2.170211 2 1 0 2.316490 0.013638 2.251771 3 1 0 2.372274 1.823657 2.206225 4 6 0 0.443678 0.986571 2.518352 5 6 0 -0.306333 2.148037 2.378126 6 1 0 -0.082386 0.057574 2.654026 7 1 0 -1.341618 2.148890 2.665665 8 1 0 0.182058 3.102075 2.460563 9 6 0 -0.513048 2.210989 0.234941 10 1 0 -1.061331 3.130160 0.134962 11 1 0 -1.111515 1.323710 0.146740 12 6 0 0.825989 2.169089 -0.137540 13 6 0 1.575703 1.023854 -0.019274 14 1 0 1.342090 3.105605 -0.260614 15 1 0 2.617606 1.031673 -0.280840 16 1 0 1.101796 0.062956 -0.078804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.072654 1.811450 0.000000 4 C 1.373751 2.127226 2.125469 0.000000 5 C 2.414719 3.383907 2.703647 1.389670 0.000000 6 H 2.107713 2.432765 3.056947 1.076190 2.120450 7 H 3.377798 4.255862 3.756309 2.135408 1.074474 8 H 2.702631 3.760031 2.548742 2.132403 1.074947 9 C 3.254431 4.111233 3.515831 2.761971 2.154051 10 H 4.121104 5.059966 4.217431 3.541267 2.562494 11 H 3.543643 4.230682 4.077771 2.856017 2.511358 12 C 2.782299 3.546317 2.829055 2.932280 2.758835 13 C 2.200000 2.593636 2.495407 2.778924 3.248597 14 H 3.286631 4.101437 2.964788 3.608337 3.255332 15 H 2.594721 2.746122 2.621626 3.544499 4.106799 16 H 2.503672 2.628591 3.152069 2.833973 3.516660 6 7 8 9 10 6 H 0.000000 7 H 2.441189 0.000000 8 H 3.062082 1.808927 0.000000 9 C 3.267206 2.568813 2.496117 0.000000 10 H 4.092041 2.728719 2.637277 1.074935 0.000000 11 H 2.991437 2.660611 3.192130 1.073874 1.807185 12 C 3.616141 3.543569 2.834652 1.390510 2.135390 13 C 3.290819 4.121331 3.522903 2.415946 3.378500 14 H 4.451376 4.084201 2.958123 2.118360 2.435880 15 H 4.105151 5.060190 4.211147 3.384939 4.255716 16 H 2.978368 4.225340 4.065778 2.705587 3.759329 11 12 13 14 15 11 H 0.000000 12 C 2.132933 0.000000 13 C 2.708989 1.373907 0.000000 14 H 3.059618 1.076368 2.108673 0.000000 15 H 3.764898 2.127003 1.074262 2.434861 0.000000 16 H 2.557170 2.124927 1.073060 3.057533 1.810224 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 -1.084719 1.196289 -0.249642 2 1 0 -1.375603 2.113523 0.227629 3 1 0 -0.895334 1.271714 -1.302747 4 6 0 -1.434474 -0.011532 0.303561 5 6 0 -1.032832 -1.217860 -0.257366 6 1 0 -1.798992 -0.020563 1.316098 7 1 0 -1.330484 -2.142028 0.202863 8 1 0 -0.874660 -1.276892 -1.318972 9 6 0 1.058537 -1.199521 0.258166 10 1 0 1.366545 -2.116310 -0.210998 11 1 0 0.920007 -1.267846 1.320873 12 6 0 1.434276 0.016026 -0.302888 13 6 0 1.057843 1.216409 0.249380 14 1 0 1.788192 0.011406 -1.319397 15 1 0 1.332493 2.139239 -0.227056 16 1 0 0.876052 1.288894 1.304442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641996 3.7119580 2.3499687 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 228.2539898323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000610 -0.000314 0.008139 Ang= 0.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.616368770 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651234 0.000158373 -0.004330299 2 1 0.000135971 -0.000079910 -0.000130501 3 1 -0.000114375 -0.000008499 0.000118064 4 6 0.001103261 -0.001058542 0.000414121 5 6 -0.002175141 0.001659342 -0.016699809 6 1 -0.000087017 0.000289354 0.000147326 7 1 -0.000194453 0.000015207 -0.000139132 8 1 -0.000475828 -0.000957172 -0.000020216 9 6 0.000871489 0.000336215 0.016052235 10 1 0.000068336 -0.000099031 -0.000162314 11 1 0.000325509 -0.000108145 0.000977882 12 6 0.000895221 0.000150200 0.000660780 13 6 0.000128298 -0.000277367 0.002547266 14 1 0.000011329 -0.000310485 -0.000387499 15 1 0.000211783 0.000049020 0.000454680 16 1 -0.000053150 0.000241439 0.000497415 ------------------------------------------------------------------- Cartesian Forces: Max 0.016699809 RMS 0.003469431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009942480 RMS 0.001354131 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.39D-04 DEPred=-1.90D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.9081D+00 5.8837D-01 Trust test= 1.78D+00 RLast= 1.96D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00866 0.01352 0.02326 0.02925 0.03321 Eigenvalues --- 0.03644 0.04030 0.04242 0.05364 0.05400 Eigenvalues --- 0.05823 0.06182 0.06449 0.06854 0.07749 Eigenvalues --- 0.08054 0.08146 0.08627 0.09193 0.09314 Eigenvalues --- 0.09714 0.10173 0.12070 0.14051 0.15327 Eigenvalues --- 0.16864 0.28911 0.30829 0.33857 0.33873 Eigenvalues --- 0.33875 0.33875 0.33879 0.33890 0.34034 Eigenvalues --- 0.37611 0.46090 0.51744 0.53284 0.63933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.82453675D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35632 -0.54031 0.18954 -0.00555 Iteration 1 RMS(Cart)= 0.00362356 RMS(Int)= 0.00005722 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00005598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005598 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.00013 -0.00086 0.00124 0.00037 2.03016 R2 2.02702 -0.00007 -0.00030 0.00011 -0.00019 2.02683 R3 2.59601 -0.00026 -0.00185 0.00045 -0.00137 2.59464 R4 4.15740 -0.00481 0.00000 0.00000 0.00000 4.15740 R5 2.62610 0.00141 0.00189 0.00111 0.00298 2.62908 R6 2.03370 -0.00019 -0.00011 -0.00051 -0.00062 2.03308 R7 2.03046 0.00015 -0.00073 0.00130 0.00056 2.03103 R8 2.03135 0.00068 -0.00058 -0.00126 -0.00196 2.02939 R9 4.07057 -0.00994 0.00000 0.00000 -0.00001 4.07056 R10 4.71698 -0.00346 0.00564 -0.00010 0.00563 4.72261 R11 4.98373 -0.00191 0.00895 0.00473 0.01361 4.99734 R12 5.35672 -0.00078 0.00847 0.00566 0.01411 5.37083 R13 2.03133 0.00068 -0.00052 0.00000 -0.00041 2.03092 R14 2.02933 -0.00017 -0.00046 -0.00013 -0.00058 2.02875 R15 2.62768 0.00111 0.00111 0.00080 0.00200 2.62968 R16 2.59631 -0.00048 -0.00262 0.00066 -0.00193 2.59438 R17 2.03404 -0.00022 -0.00019 -0.00058 -0.00077 2.03327 R18 2.03006 0.00010 -0.00100 0.00126 0.00026 2.03032 R19 2.02779 -0.00022 -0.00054 -0.00030 -0.00084 2.02695 A1 2.00866 -0.00008 0.00168 -0.00105 0.00065 2.00931 A2 2.09777 0.00022 0.00102 0.00085 0.00189 2.09965 A3 1.72657 -0.00004 -0.00154 -0.00116 -0.00268 1.72389 A4 2.09686 0.00000 -0.00187 0.00004 -0.00176 2.09510 A5 1.62092 0.00080 -0.00119 0.00063 -0.00057 1.62035 A6 1.73620 -0.00105 0.00043 0.00081 0.00120 1.73740 A7 2.12597 0.00054 -0.00135 0.00117 -0.00013 2.12584 A8 2.06291 -0.00015 0.00277 -0.00079 0.00195 2.06487 A9 2.06051 -0.00037 -0.00145 -0.00066 -0.00213 2.05838 A10 2.08711 0.00032 -0.00051 0.00067 0.00018 2.08730 A11 2.08154 -0.00065 0.00162 -0.00233 -0.00062 2.08092 A12 1.74834 -0.00054 -0.00188 0.00132 -0.00051 1.74783 A13 2.00043 -0.00040 0.00029 -0.00011 0.00025 2.00069 A14 1.74545 -0.00089 -0.00467 0.00181 -0.00285 1.74261 A15 1.29493 -0.00278 -0.00278 -0.00002 -0.00278 1.29215 A16 1.30861 -0.00261 -0.00299 -0.00082 -0.00391 1.30470 A17 0.79872 0.00036 -0.00102 -0.00044 -0.00156 0.79715 A18 1.73805 0.00084 0.00157 0.00245 0.00406 1.74212 A19 1.68208 -0.00077 -0.00606 -0.00350 -0.00963 1.67245 A20 1.74490 0.00101 0.00039 0.00145 0.00183 1.74673 A21 2.12162 -0.00039 -0.00699 -0.00383 -0.01076 2.11086 A22 1.99832 0.00020 0.00247 -0.00038 0.00208 2.00040 A23 2.08522 -0.00070 0.00049 0.00111 0.00164 2.08686 A24 2.08262 -0.00006 -0.00094 -0.00101 -0.00198 2.08064 A25 1.89591 0.00061 0.00114 -0.00053 0.00061 1.89652 A26 1.49808 0.00058 0.00298 0.00390 0.00677 1.50485 A27 2.12650 -0.00038 -0.00132 0.00092 -0.00042 2.12608 A28 2.05573 0.00047 0.00081 0.00017 0.00100 2.05672 A29 2.06400 -0.00011 0.00162 -0.00067 0.00093 2.06493 A30 1.73926 0.00000 -0.00139 -0.00021 -0.00156 1.73770 A31 1.72769 0.00013 -0.00399 -0.00111 -0.00506 1.72263 A32 1.62948 -0.00053 -0.00497 -0.00109 -0.00609 1.62339 A33 2.09696 0.00007 0.00132 0.00109 0.00231 2.09927 A34 2.09516 0.00000 0.00111 -0.00059 0.00047 2.09563 A35 2.00573 0.00009 0.00220 0.00051 0.00260 2.00832 D1 -3.09805 0.00005 -0.00091 0.00194 0.00104 -3.09701 D2 -0.23829 0.00011 -0.00124 0.00069 -0.00055 -0.23884 D3 0.48270 -0.00029 -0.00379 0.00262 -0.00115 0.48156 D4 -2.94072 -0.00023 -0.00412 0.00137 -0.00274 -2.94346 D5 -1.24439 -0.00061 -0.00214 0.00136 -0.00075 -1.24515 D6 1.61537 -0.00055 -0.00247 0.00012 -0.00235 1.61302 D7 3.09588 -0.00010 0.00334 0.00171 0.00507 3.10095 D8 -1.04290 0.00002 0.00308 0.00246 0.00552 -1.03738 D9 0.97973 0.00002 0.00365 0.00260 0.00626 0.98599 D10 -1.16355 -0.00003 0.00462 0.00061 0.00527 -1.15829 D11 0.98085 0.00009 0.00436 0.00136 0.00572 0.98657 D12 3.00348 0.00009 0.00494 0.00150 0.00646 3.00994 D13 0.95186 -0.00001 0.00253 0.00092 0.00353 0.95539 D14 3.09627 0.00011 0.00227 0.00168 0.00398 3.10025 D15 -1.16428 0.00011 0.00285 0.00182 0.00472 -1.15957 D16 -3.13705 -0.00012 -0.00603 -0.00057 -0.00663 3.13951 D17 -0.51681 -0.00180 -0.00261 -0.00434 -0.00694 -0.52376 D18 1.26553 0.00119 0.00097 -0.00387 -0.00292 1.26261 D19 0.28600 -0.00021 -0.00636 0.00070 -0.00567 0.28033 D20 2.90623 -0.00189 -0.00293 -0.00308 -0.00599 2.90025 D21 -1.59460 0.00110 0.00065 -0.00260 -0.00197 -1.59657 D22 2.18753 0.00148 0.00003 0.00070 0.00052 2.18804 D23 1.35732 0.00045 0.00014 0.00105 0.00132 1.35864 D24 -1.45066 0.00010 0.00304 -0.00263 0.00021 -1.45044 D25 -2.28086 -0.00093 0.00315 -0.00228 0.00101 -2.27985 D26 -3.10631 0.00012 -0.00221 0.00187 -0.00035 -3.10666 D27 1.14828 -0.00007 -0.00361 0.00261 -0.00098 1.14730 D28 -0.96941 -0.00004 -0.00103 0.00428 0.00327 -0.96614 D29 1.03448 0.00025 0.00046 0.00014 0.00055 1.03503 D30 -0.99411 0.00005 -0.00095 0.00087 -0.00009 -0.99419 D31 -3.11180 0.00008 0.00163 0.00254 0.00417 -3.10763 D32 -1.11546 -0.00118 0.00182 0.00016 0.00195 -1.11351 D33 3.10038 -0.00132 -0.00099 -0.00043 -0.00144 3.09894 D34 -2.55355 0.00031 0.00256 -0.00067 0.00193 -2.55162 D35 1.66228 0.00017 -0.00025 -0.00125 -0.00146 1.66083 D36 1.26265 0.00003 0.00235 -0.00236 -0.00006 1.26259 D37 -1.58506 0.00010 -0.00218 -0.00388 -0.00614 -1.59120 D38 3.13141 0.00144 0.00468 0.00192 0.00661 3.13802 D39 0.28370 0.00151 0.00015 0.00040 0.00053 0.28423 D40 -0.53831 0.00034 0.00962 0.00122 0.01086 -0.52745 D41 2.89716 0.00041 0.00509 -0.00030 0.00478 2.90194 D42 -0.06366 -0.00015 -0.00177 -0.00198 -0.00364 -0.06730 D43 -1.92039 -0.00033 0.00349 -0.00089 0.00269 -1.91770 D44 1.67501 -0.00078 -0.00821 -0.00356 -0.01170 1.66331 D45 -1.24496 0.00083 -0.00137 0.00047 -0.00090 -1.24587 D46 -3.10169 0.00065 0.00389 0.00157 0.00543 -3.09626 D47 0.49371 0.00020 -0.00781 -0.00111 -0.00897 0.48475 D48 1.60142 0.00085 0.00305 0.00214 0.00521 1.60663 D49 -0.25531 0.00067 0.00830 0.00323 0.01154 -0.24377 D50 -2.94309 0.00022 -0.00339 0.00056 -0.00285 -2.94594 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.016237 0.001800 NO RMS Displacement 0.003624 0.001200 NO Predicted change in Energy=-2.256563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771245 0.936242 2.168156 2 1 0 2.318733 0.015269 2.246979 3 1 0 2.369201 1.825946 2.203375 4 6 0 0.444424 0.985520 2.517894 5 6 0 -0.307714 2.147656 2.378989 6 1 0 -0.082449 0.057249 2.652787 7 1 0 -1.344514 2.145883 2.662149 8 1 0 0.178836 3.100906 2.467645 9 6 0 -0.511448 2.213752 0.235616 10 1 0 -1.061001 3.131508 0.132020 11 1 0 -1.107248 1.324302 0.155332 12 6 0 0.828338 2.169732 -0.137870 13 6 0 1.574902 1.023489 -0.021327 14 1 0 1.345325 3.104642 -0.265778 15 1 0 2.618183 1.028055 -0.277986 16 1 0 1.098250 0.064014 -0.073471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074312 0.000000 3 H 1.072551 1.811905 0.000000 4 C 1.373025 2.127866 2.123677 0.000000 5 C 2.415377 3.385665 2.701891 1.391247 0.000000 6 H 2.108003 2.435594 3.056280 1.075862 2.120262 7 H 3.378641 4.258082 3.755598 2.137183 1.074772 8 H 2.703929 3.761516 2.548149 2.132585 1.073907 9 C 3.252297 4.109602 3.510073 2.762434 2.154048 10 H 4.121488 5.060296 4.214415 3.544568 2.565984 11 H 3.533805 4.222073 4.065935 2.846781 2.502362 12 C 2.779987 3.542667 2.823805 2.933058 2.761463 13 C 2.200000 2.591332 2.494825 2.779760 3.251078 14 H 3.287461 4.099474 2.963124 3.612634 3.262384 15 H 2.590240 2.736942 2.618353 3.541748 4.107785 16 H 2.497718 2.622297 3.147022 2.826983 3.511816 6 7 8 9 10 6 H 0.000000 7 H 2.440346 0.000000 8 H 3.060457 1.808451 0.000000 9 C 3.267609 2.566450 2.499097 0.000000 10 H 4.094253 2.730089 2.644480 1.074717 0.000000 11 H 2.982100 2.648664 3.187024 1.073566 1.807948 12 C 3.616613 3.544285 2.842120 1.391566 2.137161 13 C 3.291097 4.121141 3.529822 2.415699 3.378645 14 H 4.454567 4.089890 2.971920 2.119595 2.439133 15 H 4.101867 5.059338 4.217299 3.385890 4.257818 16 H 2.970956 4.217213 4.065132 2.703338 3.756875 11 12 13 14 15 11 H 0.000000 12 C 2.132420 0.000000 13 C 2.704741 1.372884 0.000000 14 H 3.059747 1.075961 2.107999 0.000000 15 H 3.762229 2.127581 1.074398 2.435678 0.000000 16 H 2.550470 2.123922 1.072617 3.056704 1.811463 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 -1.073662 1.203807 -0.251122 2 1 0 -1.355154 2.125471 0.223688 3 1 0 -0.881423 1.274082 -1.303962 4 6 0 -1.435060 0.000578 0.302798 5 6 0 -1.043104 -1.211370 -0.256773 6 1 0 -1.799853 -0.006103 1.314905 7 1 0 -1.344658 -2.132567 0.207550 8 1 0 -0.890473 -1.274012 -1.317931 9 6 0 1.048774 -1.207524 0.256993 10 1 0 1.353506 -2.126917 -0.208702 11 1 0 0.900411 -1.271601 1.318326 12 6 0 1.434809 0.006627 -0.302712 13 6 0 1.068203 1.208090 0.251273 14 1 0 1.794146 0.000793 -1.316879 15 1 0 1.344850 2.130864 -0.224422 16 1 0 0.878887 1.278742 1.304684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642668 3.7123282 2.3497975 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 228.2623870687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000132 0.000356 0.003859 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.616402600 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382702 0.000200996 -0.003559833 2 1 -0.000020819 0.000053610 -0.000027639 3 1 0.000093369 -0.000039347 0.000079291 4 6 0.000128434 -0.000242851 0.000278712 5 6 -0.001984168 0.000602734 -0.017096099 6 1 -0.000015767 -0.000067650 0.000084735 7 1 0.000115951 -0.000037389 0.000086966 8 1 -0.000152452 -0.000210755 -0.000132598 9 6 0.001760834 -0.000204007 0.016849000 10 1 0.000056173 -0.000016169 -0.000083422 11 1 -0.000014327 -0.000043608 0.000309463 12 6 -0.000064851 0.000336776 0.000167006 13 6 0.000477588 -0.000304254 0.003226930 14 1 0.000094430 -0.000046848 -0.000301904 15 1 -0.000079460 0.000017808 0.000072595 16 1 -0.000012234 0.000000953 0.000046798 ------------------------------------------------------------------- Cartesian Forces: Max 0.017096099 RMS 0.003558629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009994121 RMS 0.001330501 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.38D-05 DEPred=-2.26D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 1.9081D+00 1.3432D-01 Trust test= 1.50D+00 RLast= 4.48D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00890 0.01327 0.02338 0.02737 0.03200 Eigenvalues --- 0.03352 0.04052 0.04236 0.05139 0.05532 Eigenvalues --- 0.05839 0.06012 0.06452 0.06763 0.07652 Eigenvalues --- 0.07938 0.08091 0.08186 0.09152 0.09237 Eigenvalues --- 0.09587 0.10140 0.12006 0.13334 0.15350 Eigenvalues --- 0.16897 0.28855 0.30843 0.33847 0.33871 Eigenvalues --- 0.33874 0.33875 0.33878 0.33888 0.34412 Eigenvalues --- 0.37593 0.46186 0.51464 0.53260 0.63177 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.76751464D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42502 -0.39419 -0.18193 0.23995 -0.08885 Iteration 1 RMS(Cart)= 0.00177427 RMS(Int)= 0.00004818 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004812 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00006 0.00007 -0.00022 -0.00014 2.03001 R2 2.02683 0.00002 0.00007 0.00001 0.00007 2.02690 R3 2.59464 -0.00009 0.00007 -0.00012 -0.00004 2.59460 R4 4.15740 -0.00421 0.00000 0.00000 0.00000 4.15740 R5 2.62908 0.00061 0.00113 -0.00002 0.00109 2.63017 R6 2.03308 0.00008 -0.00001 0.00021 0.00020 2.03329 R7 2.03103 -0.00009 -0.00011 -0.00014 -0.00025 2.03078 R8 2.02939 0.00139 -0.00102 0.00067 -0.00034 2.02905 R9 4.07056 -0.00999 0.00000 0.00000 0.00000 4.07056 R10 4.72261 -0.00338 -0.00125 -0.00139 -0.00263 4.71998 R11 4.99734 -0.00205 0.00180 -0.00129 0.00060 4.99795 R12 5.37083 -0.00092 0.00303 0.00005 0.00305 5.37388 R13 2.03092 0.00080 -0.00023 0.00003 -0.00024 2.03068 R14 2.02875 0.00002 -0.00008 0.00009 0.00001 2.02875 R15 2.62968 0.00058 0.00061 -0.00018 0.00038 2.63005 R16 2.59438 -0.00016 -0.00003 0.00013 0.00012 2.59449 R17 2.03327 0.00004 -0.00004 0.00008 0.00004 2.03331 R18 2.03032 -0.00009 -0.00013 -0.00018 -0.00031 2.03001 R19 2.02695 0.00000 -0.00019 0.00008 -0.00011 2.02684 A1 2.00931 -0.00013 -0.00043 -0.00022 -0.00062 2.00870 A2 2.09965 0.00015 0.00022 -0.00046 -0.00023 2.09942 A3 1.72389 0.00007 -0.00072 -0.00003 -0.00078 1.72312 A4 2.09510 0.00012 -0.00053 0.00097 0.00047 2.09557 A5 1.62035 0.00084 0.00088 -0.00033 0.00054 1.62090 A6 1.73740 -0.00118 0.00136 -0.00030 0.00109 1.73849 A7 2.12584 0.00053 -0.00033 -0.00012 -0.00049 2.12534 A8 2.06487 -0.00036 0.00080 -0.00052 0.00030 2.06517 A9 2.05838 -0.00012 -0.00083 0.00085 0.00003 2.05841 A10 2.08730 0.00018 -0.00015 -0.00033 -0.00046 2.08683 A11 2.08092 -0.00059 -0.00069 0.00041 -0.00046 2.08046 A12 1.74783 -0.00040 0.00079 0.00051 0.00132 1.74915 A13 2.00069 -0.00040 0.00068 -0.00026 0.00016 2.00085 A14 1.74261 -0.00078 0.00071 0.00081 0.00155 1.74415 A15 1.29215 -0.00279 0.00046 0.00113 0.00155 1.29370 A16 1.30470 -0.00267 0.00025 0.00004 0.00034 1.30504 A17 0.79715 0.00027 -0.00039 0.00003 -0.00029 0.79686 A18 1.74212 0.00081 0.00159 0.00069 0.00224 1.74435 A19 1.67245 -0.00053 -0.00276 -0.00164 -0.00437 1.66808 A20 1.74673 0.00111 0.00147 0.00016 0.00160 1.74833 A21 2.11086 -0.00001 -0.00272 -0.00142 -0.00419 2.10667 A22 2.00040 0.00009 0.00085 -0.00050 0.00032 2.00071 A23 2.08686 -0.00081 0.00023 -0.00009 0.00008 2.08694 A24 2.08064 0.00001 -0.00115 0.00097 -0.00021 2.08043 A25 1.89652 0.00062 -0.00034 0.00012 -0.00023 1.89629 A26 1.50485 0.00042 0.00248 0.00190 0.00440 1.50925 A27 2.12608 -0.00049 -0.00052 0.00015 -0.00038 2.12570 A28 2.05672 0.00051 0.00060 0.00037 0.00098 2.05770 A29 2.06493 -0.00005 0.00010 -0.00010 0.00002 2.06495 A30 1.73770 -0.00014 -0.00018 -0.00009 -0.00028 1.73742 A31 1.72263 0.00036 -0.00119 0.00009 -0.00111 1.72152 A32 1.62339 -0.00028 -0.00106 -0.00031 -0.00138 1.62201 A33 2.09927 0.00002 0.00024 0.00005 0.00027 2.09954 A34 2.09563 0.00000 -0.00021 0.00038 0.00019 2.09582 A35 2.00832 0.00001 0.00098 -0.00031 0.00070 2.00902 D1 -3.09701 -0.00005 0.00124 -0.00001 0.00122 -3.09579 D2 -0.23884 0.00013 -0.00038 0.00099 0.00059 -0.23825 D3 0.48156 -0.00039 0.00307 -0.00073 0.00236 0.48392 D4 -2.94346 -0.00020 0.00145 0.00027 0.00173 -2.94173 D5 -1.24515 -0.00069 0.00130 -0.00041 0.00092 -1.24422 D6 1.61302 -0.00051 -0.00033 0.00059 0.00029 1.61332 D7 3.10095 -0.00013 0.00182 0.00053 0.00234 3.10329 D8 -1.03738 -0.00004 0.00160 0.00059 0.00221 -1.03516 D9 0.98599 -0.00005 0.00229 0.00022 0.00251 0.98850 D10 -1.15829 -0.00009 0.00149 0.00024 0.00172 -1.15657 D11 0.98657 0.00000 0.00127 0.00030 0.00159 0.98816 D12 3.00994 0.00000 0.00196 -0.00007 0.00189 3.01183 D13 0.95539 0.00003 0.00141 0.00111 0.00250 0.95789 D14 3.10025 0.00012 0.00119 0.00117 0.00237 3.10262 D15 -1.15957 0.00012 0.00188 0.00081 0.00267 -1.15690 D16 3.13951 0.00011 -0.00169 0.00074 -0.00100 3.13851 D17 -0.52376 -0.00171 -0.00284 0.00028 -0.00255 -0.52631 D18 1.26261 0.00124 -0.00308 -0.00046 -0.00356 1.25905 D19 0.28033 -0.00004 -0.00034 -0.00005 -0.00041 0.27991 D20 2.90025 -0.00185 -0.00149 -0.00051 -0.00196 2.89829 D21 -1.59657 0.00110 -0.00173 -0.00125 -0.00297 -1.59954 D22 2.18804 0.00161 0.00026 -0.00028 -0.00005 2.18799 D23 1.35864 0.00065 0.00084 -0.00019 0.00047 1.35911 D24 -1.45044 0.00005 -0.00102 -0.00076 -0.00170 -1.45214 D25 -2.27985 -0.00090 -0.00044 -0.00066 -0.00118 -2.28103 D26 -3.10666 0.00010 0.00049 0.00107 0.00151 -3.10516 D27 1.14730 -0.00003 0.00003 0.00185 0.00180 1.14910 D28 -0.96614 -0.00015 0.00163 0.00124 0.00283 -0.96331 D29 1.03503 0.00028 0.00000 0.00099 0.00107 1.03610 D30 -0.99419 0.00016 -0.00047 0.00177 0.00136 -0.99283 D31 -3.10763 0.00004 0.00113 0.00117 0.00239 -3.10524 D32 -1.11351 -0.00111 0.00096 0.00129 0.00227 -1.11124 D33 3.09894 -0.00127 -0.00002 0.00072 0.00074 3.09968 D34 -2.55162 0.00032 0.00065 -0.00025 0.00037 -2.55124 D35 1.66083 0.00016 -0.00032 -0.00082 -0.00116 1.65967 D36 1.26259 0.00001 -0.00108 -0.00083 -0.00190 1.26069 D37 -1.59120 0.00015 -0.00189 -0.00249 -0.00437 -1.59557 D38 3.13802 0.00142 0.00186 0.00008 0.00187 3.13989 D39 0.28423 0.00155 0.00105 -0.00159 -0.00059 0.28364 D40 -0.52745 -0.00004 0.00165 0.00072 0.00236 -0.52509 D41 2.90194 0.00009 0.00084 -0.00095 -0.00010 2.90184 D42 -0.06730 -0.00009 -0.00145 -0.00091 -0.00239 -0.06970 D43 -1.91770 -0.00044 0.00003 -0.00097 -0.00097 -1.91867 D44 1.66331 -0.00052 -0.00290 -0.00123 -0.00415 1.65917 D45 -1.24587 0.00079 0.00048 -0.00034 0.00015 -1.24572 D46 -3.09626 0.00045 0.00196 -0.00041 0.00158 -3.09469 D47 0.48475 0.00037 -0.00097 -0.00067 -0.00160 0.48315 D48 1.60663 0.00075 0.00139 0.00140 0.00277 1.60940 D49 -0.24377 0.00040 0.00287 0.00134 0.00420 -0.23957 D50 -2.94594 0.00032 -0.00005 0.00108 0.00102 -2.94492 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007182 0.001800 NO RMS Displacement 0.001775 0.001200 NO Predicted change in Energy=-3.914098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771034 0.936928 2.167585 2 1 0 2.319461 0.016556 2.245862 3 1 0 2.368649 1.826899 2.202989 4 6 0 0.444567 0.984625 2.518800 5 6 0 -0.309240 2.146279 2.379102 6 1 0 -0.081233 0.055798 2.654899 7 1 0 -1.345819 2.143058 2.662556 8 1 0 0.176323 3.099764 2.468440 9 6 0 -0.510408 2.215828 0.235597 10 1 0 -1.059620 3.133458 0.130433 11 1 0 -1.106352 1.326244 0.157869 12 6 0 0.829336 2.170428 -0.138616 13 6 0 1.574501 1.023218 -0.021920 14 1 0 1.347394 3.104343 -0.269579 15 1 0 2.617878 1.026418 -0.277525 16 1 0 1.096593 0.064321 -0.071983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.072589 1.811519 0.000000 4 C 1.373005 2.127647 2.123972 0.000000 5 C 2.415534 3.385785 2.702612 1.391826 0.000000 6 H 2.108259 2.435607 3.056623 1.075968 2.120887 7 H 3.378537 4.257924 3.756119 2.137314 1.074641 8 H 2.703974 3.761483 2.548911 2.132675 1.073725 9 C 3.251636 4.109273 3.508685 2.764210 2.154047 10 H 4.121570 5.060466 4.213742 3.547444 2.567899 11 H 3.531271 4.220331 4.063103 2.845355 2.498343 12 C 2.779727 3.541945 2.823227 2.935309 2.763303 13 C 2.200001 2.590592 2.495354 2.780917 3.251869 14 H 3.288909 4.099608 2.964526 3.617093 3.267695 15 H 2.589153 2.734292 2.618364 3.541816 4.108500 16 H 2.496393 2.621087 3.146475 2.825643 3.509805 6 7 8 9 10 6 H 0.000000 7 H 2.440469 0.000000 8 H 3.060528 1.808282 0.000000 9 C 3.271535 2.567750 2.497705 0.000000 10 H 4.099044 2.733944 2.644800 1.074588 0.000000 11 H 2.983296 2.645371 3.182666 1.073569 1.808027 12 C 3.620017 3.546634 2.843735 1.391765 2.137281 13 C 3.292827 4.121738 3.531124 2.415673 3.378598 14 H 4.459504 4.095715 2.977948 2.120399 2.440200 15 H 4.102000 5.059827 4.219037 3.385877 4.257939 16 H 2.970392 4.214763 4.063811 2.702968 3.756305 11 12 13 14 15 11 H 0.000000 12 C 2.132473 0.000000 13 C 2.703909 1.372946 0.000000 14 H 3.060265 1.075980 2.108079 0.000000 15 H 3.761563 2.127660 1.074234 2.435563 0.000000 16 H 2.549166 2.124041 1.072560 3.056743 1.811680 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 -1.070249 1.205649 -0.252528 2 1 0 -1.349529 2.128515 0.221082 3 1 0 -0.876970 1.274986 -1.305278 4 6 0 -1.436556 0.004187 0.301953 5 6 0 -1.046043 -1.209761 -0.255728 6 1 0 -1.803611 -0.000548 1.313366 7 1 0 -1.350639 -2.129393 0.209407 8 1 0 -0.893156 -1.273848 -1.316579 9 6 0 1.046360 -1.209842 0.255908 10 1 0 1.351076 -2.129413 -0.209148 11 1 0 0.894317 -1.273824 1.316729 12 6 0 1.435909 0.004156 -0.302186 13 6 0 1.070922 1.205704 0.252834 14 1 0 1.798972 -0.000811 -1.315050 15 1 0 1.348657 2.128506 -0.221802 16 1 0 0.878824 1.275271 1.305755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648456 3.7099041 2.3486025 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 228.2346165638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 0.000330 0.001077 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.616408600 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268583 0.000149483 -0.003327659 2 1 0.000014137 -0.000020030 0.000011062 3 1 0.000007176 -0.000022239 0.000003391 4 6 -0.000129910 0.000123759 -0.000063820 5 6 -0.001547862 0.000417476 -0.017001205 6 1 0.000031289 -0.000004906 0.000014348 7 1 0.000000709 -0.000004706 0.000056220 8 1 -0.000110712 -0.000088098 -0.000064835 9 6 0.001797269 -0.000552354 0.016973948 10 1 0.000003578 0.000060610 0.000004560 11 1 -0.000032566 0.000020163 0.000055021 12 6 -0.000133084 0.000122813 0.000137511 13 6 0.000334773 -0.000142307 0.003495037 14 1 0.000029591 -0.000039530 -0.000186859 15 1 -0.000004115 -0.000010850 -0.000072443 16 1 0.000008308 -0.000009285 -0.000034278 ------------------------------------------------------------------- Cartesian Forces: Max 0.017001205 RMS 0.003555942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010073561 RMS 0.001338615 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.00D-06 DEPred=-3.91D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.9081D+00 5.2621D-02 Trust test= 1.53D+00 RLast= 1.75D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00781 0.01200 0.02160 0.02665 0.03091 Eigenvalues --- 0.03602 0.03844 0.04235 0.04740 0.05483 Eigenvalues --- 0.05688 0.06082 0.06475 0.06869 0.07269 Eigenvalues --- 0.07888 0.08070 0.08185 0.09023 0.09223 Eigenvalues --- 0.09562 0.10125 0.12031 0.13063 0.15338 Eigenvalues --- 0.16927 0.28923 0.30889 0.33857 0.33870 Eigenvalues --- 0.33874 0.33876 0.33877 0.33904 0.34627 Eigenvalues --- 0.37622 0.46256 0.51875 0.53745 0.63342 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.25526281D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38858 -0.36785 -0.05947 0.06667 -0.02793 Iteration 1 RMS(Cart)= 0.00106568 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001054 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00003 0.00005 0.00004 0.00009 2.03010 R2 2.02690 -0.00001 0.00005 -0.00012 -0.00007 2.02683 R3 2.59460 -0.00013 0.00010 -0.00003 0.00007 2.59467 R4 4.15740 -0.00421 0.00000 0.00000 0.00000 4.15740 R5 2.63017 0.00026 0.00029 -0.00023 0.00006 2.63023 R6 2.03329 -0.00001 0.00008 -0.00012 -0.00004 2.03325 R7 2.03078 0.00001 0.00001 0.00002 0.00003 2.03081 R8 2.02905 0.00139 -0.00005 -0.00024 -0.00027 2.02878 R9 4.07056 -0.01007 0.00000 0.00000 0.00001 4.07056 R10 4.71998 -0.00329 -0.00055 -0.00094 -0.00150 4.71848 R11 4.99795 -0.00207 0.00068 -0.00159 -0.00089 4.99706 R12 5.37388 -0.00094 0.00174 0.00019 0.00194 5.37582 R13 2.03068 0.00089 -0.00004 0.00015 0.00009 2.03077 R14 2.02875 0.00000 0.00005 -0.00009 -0.00004 2.02871 R15 2.63005 0.00047 0.00009 -0.00018 -0.00010 2.62995 R16 2.59449 -0.00030 0.00025 -0.00011 0.00014 2.59463 R17 2.03331 0.00000 0.00002 -0.00004 -0.00002 2.03328 R18 2.03001 0.00001 0.00001 0.00000 0.00001 2.03002 R19 2.02684 0.00001 0.00000 -0.00004 -0.00004 2.02681 A1 2.00870 -0.00011 -0.00039 0.00017 -0.00022 2.00848 A2 2.09942 0.00021 -0.00014 0.00004 -0.00010 2.09932 A3 1.72312 0.00009 -0.00026 0.00017 -0.00009 1.72302 A4 2.09557 0.00006 0.00041 -0.00010 0.00030 2.09587 A5 1.62090 0.00087 0.00031 0.00000 0.00031 1.62121 A6 1.73849 -0.00129 0.00028 -0.00044 -0.00015 1.73834 A7 2.12534 0.00065 -0.00001 0.00028 0.00027 2.12561 A8 2.06517 -0.00043 -0.00021 -0.00009 -0.00029 2.06488 A9 2.05841 -0.00015 0.00014 -0.00004 0.00010 2.05852 A10 2.08683 0.00021 -0.00019 -0.00001 -0.00021 2.08663 A11 2.08046 -0.00057 -0.00037 0.00032 -0.00007 2.08039 A12 1.74915 -0.00045 0.00062 -0.00008 0.00053 1.74967 A13 2.00085 -0.00044 -0.00005 -0.00005 -0.00012 2.00073 A14 1.74415 -0.00083 0.00098 0.00004 0.00102 1.74517 A15 1.29370 -0.00285 0.00043 0.00077 0.00120 1.29490 A16 1.30504 -0.00277 -0.00014 0.00003 -0.00008 1.30496 A17 0.79686 0.00028 -0.00023 0.00003 -0.00018 0.79669 A18 1.74435 0.00074 0.00092 -0.00001 0.00090 1.74525 A19 1.66808 -0.00037 -0.00127 -0.00046 -0.00172 1.66636 A20 1.74833 0.00107 0.00066 0.00017 0.00082 1.74916 A21 2.10667 0.00014 -0.00123 -0.00047 -0.00171 2.10497 A22 2.00071 0.00007 -0.00019 0.00006 -0.00013 2.00059 A23 2.08694 -0.00079 0.00002 -0.00018 -0.00017 2.08677 A24 2.08043 -0.00001 -0.00001 0.00027 0.00027 2.08070 A25 1.89629 0.00066 -0.00031 0.00007 -0.00024 1.89605 A26 1.50925 0.00032 0.00165 0.00118 0.00285 1.51210 A27 2.12570 -0.00047 0.00002 0.00015 0.00017 2.12588 A28 2.05770 0.00048 0.00028 0.00015 0.00042 2.05813 A29 2.06495 -0.00004 -0.00014 -0.00006 -0.00020 2.06475 A30 1.73742 -0.00017 0.00006 0.00001 0.00006 1.73748 A31 1.72152 0.00039 -0.00005 0.00047 0.00041 1.72193 A32 1.62201 -0.00021 -0.00018 -0.00001 -0.00018 1.62183 A33 2.09954 0.00005 0.00001 -0.00009 -0.00007 2.09947 A34 2.09582 -0.00004 -0.00001 0.00001 0.00000 2.09582 A35 2.00902 -0.00002 0.00004 -0.00011 -0.00006 2.00897 D1 -3.09579 -0.00011 0.00055 -0.00049 0.00006 -3.09573 D2 -0.23825 0.00013 0.00028 0.00012 0.00040 -0.23785 D3 0.48392 -0.00051 0.00102 -0.00085 0.00016 0.48408 D4 -2.94173 -0.00027 0.00074 -0.00023 0.00051 -2.94122 D5 -1.24422 -0.00077 0.00037 -0.00056 -0.00019 -1.24441 D6 1.61332 -0.00053 0.00010 0.00006 0.00015 1.61347 D7 3.10329 -0.00018 0.00066 0.00032 0.00098 3.10427 D8 -1.03516 -0.00006 0.00067 0.00037 0.00104 -1.03412 D9 0.98850 -0.00006 0.00069 0.00031 0.00100 0.98951 D10 -1.15657 -0.00010 0.00029 0.00052 0.00080 -1.15577 D11 0.98816 0.00002 0.00030 0.00057 0.00086 0.98903 D12 3.01183 0.00001 0.00032 0.00051 0.00083 3.01266 D13 0.95789 -0.00005 0.00081 0.00035 0.00115 0.95904 D14 3.10262 0.00007 0.00083 0.00040 0.00122 3.10384 D15 -1.15690 0.00006 0.00085 0.00034 0.00118 -1.15572 D16 3.13851 0.00013 0.00014 0.00013 0.00027 3.13878 D17 -0.52631 -0.00167 -0.00123 0.00064 -0.00060 -0.52690 D18 1.25905 0.00136 -0.00137 0.00014 -0.00123 1.25783 D19 0.27991 -0.00006 0.00047 -0.00048 -0.00001 0.27991 D20 2.89829 -0.00187 -0.00091 0.00003 -0.00088 2.89741 D21 -1.59954 0.00116 -0.00104 -0.00047 -0.00151 -1.60105 D22 2.18799 0.00163 0.00010 -0.00048 -0.00034 2.18765 D23 1.35911 0.00065 0.00042 -0.00043 -0.00004 1.35907 D24 -1.45214 0.00010 -0.00125 0.00001 -0.00120 -1.45334 D25 -2.28103 -0.00088 -0.00093 0.00006 -0.00089 -2.28192 D26 -3.10516 0.00010 0.00082 0.00085 0.00167 -3.10348 D27 1.14910 -0.00003 0.00115 0.00090 0.00205 1.15115 D28 -0.96331 -0.00016 0.00134 0.00071 0.00205 -0.96126 D29 1.03610 0.00029 0.00051 0.00087 0.00139 1.03749 D30 -0.99283 0.00016 0.00084 0.00093 0.00177 -0.99107 D31 -3.10524 0.00004 0.00103 0.00073 0.00177 -3.10347 D32 -1.11124 -0.00112 0.00058 0.00069 0.00128 -1.10996 D33 3.09968 -0.00127 0.00018 0.00034 0.00052 3.10019 D34 -2.55124 0.00030 -0.00016 -0.00035 -0.00051 -2.55176 D35 1.65967 0.00015 -0.00056 -0.00071 -0.00127 1.65840 D36 1.26069 0.00008 -0.00112 -0.00044 -0.00155 1.25914 D37 -1.59557 0.00021 -0.00172 -0.00140 -0.00311 -1.59867 D38 3.13989 0.00139 0.00042 -0.00041 0.00001 3.13990 D39 0.28364 0.00152 -0.00018 -0.00137 -0.00155 0.28209 D40 -0.52509 -0.00013 -0.00001 -0.00008 -0.00010 -0.52519 D41 2.90184 0.00000 -0.00062 -0.00104 -0.00165 2.90019 D42 -0.06970 -0.00008 -0.00082 -0.00052 -0.00136 -0.07106 D43 -1.91867 -0.00045 -0.00080 -0.00106 -0.00187 -1.92054 D44 1.65917 -0.00045 -0.00101 -0.00052 -0.00154 1.65763 D45 -1.24572 0.00073 0.00026 -0.00008 0.00018 -1.24554 D46 -3.09469 0.00036 0.00028 -0.00062 -0.00033 -3.09502 D47 0.48315 0.00036 0.00007 -0.00008 0.00000 0.48315 D48 1.60940 0.00068 0.00093 0.00092 0.00184 1.61124 D49 -0.23957 0.00030 0.00095 0.00038 0.00133 -0.23824 D50 -2.94492 0.00031 0.00074 0.00092 0.00166 -2.94326 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004754 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-8.274282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771231 0.937412 2.167715 2 1 0 2.320135 0.017280 2.246108 3 1 0 2.368582 1.827519 2.203056 4 6 0 0.444694 0.984357 2.518912 5 6 0 -0.310123 2.145392 2.379184 6 1 0 -0.080197 0.055091 2.655364 7 1 0 -1.346616 2.141165 2.662998 8 1 0 0.174538 3.099131 2.468986 9 6 0 -0.509895 2.216996 0.235613 10 1 0 -1.058405 3.135049 0.129961 11 1 0 -1.106686 1.327945 0.158591 12 6 0 0.829671 2.170487 -0.138903 13 6 0 1.574335 1.022906 -0.021788 14 1 0 1.348290 3.103761 -0.272094 15 1 0 2.617565 1.025436 -0.278019 16 1 0 1.095943 0.064237 -0.071174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074283 0.000000 3 H 1.072552 1.811398 0.000000 4 C 1.373042 2.127660 2.124154 0.000000 5 C 2.415775 3.385975 2.703243 1.391860 0.000000 6 H 2.108098 2.435265 3.056566 1.075948 2.120966 7 H 3.378653 4.257904 3.756676 2.137231 1.074656 8 H 2.704297 3.761791 2.549813 2.132544 1.073583 9 C 3.251751 4.109734 3.508298 2.764795 2.154050 10 H 4.121758 5.060938 4.213264 3.548502 2.568725 11 H 3.531501 4.221216 4.062868 2.845337 2.496750 12 C 2.779837 3.542041 2.823233 2.935828 2.764149 13 C 2.200000 2.590531 2.495629 2.780779 3.252049 14 H 3.290078 4.100267 2.965832 3.619126 3.270792 15 H 2.589525 2.734238 2.619363 3.542015 4.109304 16 H 2.496211 2.621192 3.146569 2.824764 3.508914 6 7 8 9 10 6 H 0.000000 7 H 2.440406 0.000000 8 H 3.060360 1.808106 0.000000 9 C 3.273174 2.568668 2.496912 0.000000 10 H 4.101303 2.736265 2.644329 1.074638 0.000000 11 H 2.984578 2.644040 3.180654 1.073548 1.807976 12 C 3.620868 3.547920 2.844761 1.391712 2.137171 13 C 3.292610 4.121958 3.531870 2.415807 3.378683 14 H 4.461499 4.099253 2.981818 2.120606 2.440247 15 H 4.101734 5.060549 4.220738 3.385946 4.257894 16 H 2.969410 4.213719 4.063494 2.703184 3.756535 11 12 13 14 15 11 H 0.000000 12 C 2.132571 0.000000 13 C 2.704341 1.373020 0.000000 14 H 3.060379 1.075967 2.108011 0.000000 15 H 3.761938 2.127688 1.074238 2.435268 0.000000 16 H 2.549769 2.124095 1.072541 3.056592 1.811635 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 -1.069872 1.205822 -0.253385 2 1 0 -1.349155 2.129020 0.219682 3 1 0 -0.876108 1.274853 -1.306028 4 6 0 -1.436820 0.004745 0.301597 5 6 0 -1.046530 -1.209839 -0.254940 6 1 0 -1.804668 0.001034 1.312704 7 1 0 -1.352093 -2.128874 0.210775 8 1 0 -0.893686 -1.274881 -1.315594 9 6 0 1.046277 -1.210226 0.255052 10 1 0 1.351545 -2.129411 -0.210518 11 1 0 0.893250 -1.275265 1.315645 12 6 0 1.436335 0.004126 -0.301785 13 6 0 1.070913 1.205455 0.253606 14 1 0 1.801794 0.000120 -1.313777 15 1 0 1.349478 2.128472 -0.220133 16 1 0 0.877829 1.274441 1.306366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5647678 3.7091576 2.3479986 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 228.2229361156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000122 0.000104 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.616409884 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257455 0.000105452 -0.003354012 2 1 -0.000009899 -0.000000739 0.000017510 3 1 -0.000006032 0.000017789 -0.000009069 4 6 -0.000123252 0.000142159 -0.000093455 5 6 -0.001454994 0.000421452 -0.016915751 6 1 -0.000000431 -0.000012091 -0.000004892 7 1 -0.000008111 -0.000004698 -0.000006186 8 1 -0.000056740 0.000004270 -0.000035680 9 6 0.001675306 -0.000615683 0.016973543 10 1 0.000016448 0.000033666 0.000041502 11 1 -0.000019226 0.000009261 -0.000016622 12 6 -0.000063619 0.000052246 0.000073784 13 6 0.000296548 -0.000116171 0.003513864 14 1 0.000008922 -0.000010336 -0.000095845 15 1 -0.000003181 -0.000007619 -0.000069814 16 1 0.000005716 -0.000018958 -0.000018875 ------------------------------------------------------------------- Cartesian Forces: Max 0.016973543 RMS 0.003546067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010076432 RMS 0.001339848 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.28D-06 DEPred=-8.27D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-03 DXNew= 1.9081D+00 2.9950D-02 Trust test= 1.55D+00 RLast= 9.98D-03 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00737 0.01024 0.01826 0.02743 0.02989 Eigenvalues --- 0.03382 0.03889 0.04256 0.04736 0.05391 Eigenvalues --- 0.05612 0.06171 0.06445 0.06841 0.07566 Eigenvalues --- 0.07959 0.08080 0.08195 0.08986 0.09213 Eigenvalues --- 0.09544 0.10037 0.12058 0.13204 0.15206 Eigenvalues --- 0.16979 0.28988 0.30858 0.33849 0.33871 Eigenvalues --- 0.33875 0.33876 0.33887 0.33920 0.34914 Eigenvalues --- 0.37597 0.45685 0.51314 0.52893 0.64510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.05010965D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92783 -1.10015 0.12494 0.05840 -0.01101 Iteration 1 RMS(Cart)= 0.00085516 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00000 0.00006 -0.00008 -0.00002 2.03008 R2 2.02683 0.00001 -0.00008 0.00010 0.00002 2.02685 R3 2.59467 -0.00016 0.00004 0.00005 0.00009 2.59476 R4 4.15740 -0.00426 0.00000 0.00000 0.00000 4.15740 R5 2.63023 0.00021 -0.00021 -0.00015 -0.00035 2.62988 R6 2.03325 0.00001 -0.00005 0.00009 0.00004 2.03329 R7 2.03081 0.00001 0.00003 -0.00002 0.00002 2.03082 R8 2.02878 0.00143 -0.00008 0.00002 -0.00006 2.02872 R9 4.07056 -0.01008 0.00001 0.00000 0.00000 4.07057 R10 4.71848 -0.00324 -0.00041 -0.00065 -0.00107 4.71741 R11 4.99706 -0.00208 -0.00057 -0.00149 -0.00205 4.99500 R12 5.37582 -0.00095 0.00161 -0.00016 0.00146 5.37728 R13 2.03077 0.00086 0.00014 -0.00008 0.00006 2.03083 R14 2.02871 0.00000 -0.00002 0.00001 -0.00001 2.02870 R15 2.62995 0.00050 -0.00020 -0.00001 -0.00022 2.62974 R16 2.59463 -0.00035 0.00009 0.00004 0.00014 2.59477 R17 2.03328 0.00001 0.00000 0.00001 0.00001 2.03330 R18 2.03002 0.00001 0.00003 0.00002 0.00005 2.03006 R19 2.02681 0.00002 0.00001 0.00003 0.00004 2.02685 A1 2.00848 -0.00009 -0.00006 0.00014 0.00008 2.00855 A2 2.09932 0.00021 -0.00009 -0.00004 -0.00013 2.09919 A3 1.72302 0.00009 0.00008 0.00010 0.00017 1.72319 A4 2.09587 0.00004 0.00026 -0.00014 0.00011 2.09598 A5 1.62121 0.00087 0.00017 0.00011 0.00027 1.62148 A6 1.73834 -0.00128 -0.00045 -0.00009 -0.00054 1.73781 A7 2.12561 0.00065 0.00032 -0.00006 0.00026 2.12587 A8 2.06488 -0.00041 -0.00036 0.00017 -0.00019 2.06469 A9 2.05852 -0.00017 0.00016 -0.00010 0.00005 2.05857 A10 2.08663 0.00021 -0.00018 0.00002 -0.00016 2.08647 A11 2.08039 -0.00055 0.00009 0.00027 0.00037 2.08076 A12 1.74967 -0.00046 0.00017 0.00001 0.00018 1.74985 A13 2.00073 -0.00044 -0.00020 0.00008 -0.00012 2.00062 A14 1.74517 -0.00087 0.00062 -0.00039 0.00023 1.74540 A15 1.29490 -0.00287 0.00063 0.00041 0.00104 1.29594 A16 1.30496 -0.00279 -0.00037 0.00017 -0.00020 1.30476 A17 0.79669 0.00028 -0.00019 0.00009 -0.00010 0.79659 A18 1.74525 0.00072 0.00039 -0.00028 0.00010 1.74535 A19 1.66636 -0.00032 -0.00060 -0.00008 -0.00069 1.66568 A20 1.74916 0.00104 0.00043 0.00011 0.00054 1.74969 A21 2.10497 0.00020 -0.00067 -0.00001 -0.00068 2.10428 A22 2.00059 0.00008 -0.00025 0.00017 -0.00008 2.00050 A23 2.08677 -0.00079 -0.00023 -0.00001 -0.00023 2.08654 A24 2.08070 -0.00002 0.00036 -0.00003 0.00032 2.08103 A25 1.89605 0.00067 -0.00025 0.00005 -0.00020 1.89585 A26 1.51210 0.00027 0.00173 0.00039 0.00213 1.51422 A27 2.12588 -0.00047 0.00022 -0.00011 0.00012 2.12599 A28 2.05813 0.00045 0.00018 0.00010 0.00028 2.05841 A29 2.06475 -0.00002 -0.00017 0.00008 -0.00010 2.06465 A30 1.73748 -0.00018 0.00016 -0.00004 0.00012 1.73760 A31 1.72193 0.00038 0.00071 0.00020 0.00092 1.72285 A32 1.62183 -0.00020 0.00015 -0.00012 0.00003 1.62186 A33 2.09947 0.00005 -0.00018 -0.00005 -0.00022 2.09924 A34 2.09582 -0.00003 0.00000 0.00005 0.00005 2.09587 A35 2.00897 -0.00002 -0.00025 -0.00002 -0.00027 2.00870 D1 -3.09573 -0.00012 -0.00027 -0.00027 -0.00054 -3.09627 D2 -0.23785 0.00012 0.00021 -0.00026 -0.00005 -0.23789 D3 0.48408 -0.00052 -0.00052 -0.00019 -0.00071 0.48337 D4 -2.94122 -0.00028 -0.00004 -0.00018 -0.00021 -2.94143 D5 -1.24441 -0.00078 -0.00051 -0.00022 -0.00073 -1.24514 D6 1.61347 -0.00054 -0.00002 -0.00021 -0.00024 1.61323 D7 3.10427 -0.00018 0.00037 0.00028 0.00065 3.10492 D8 -1.03412 -0.00006 0.00045 0.00027 0.00072 -1.03340 D9 0.98951 -0.00007 0.00031 0.00026 0.00057 0.99008 D10 -1.15577 -0.00009 0.00035 0.00045 0.00080 -1.15496 D11 0.98903 0.00002 0.00042 0.00045 0.00088 0.98990 D12 3.01266 0.00002 0.00029 0.00044 0.00073 3.01338 D13 0.95904 -0.00006 0.00058 0.00032 0.00089 0.95994 D14 3.10384 0.00006 0.00065 0.00031 0.00096 3.10480 D15 -1.15572 0.00005 0.00051 0.00030 0.00081 -1.15490 D16 3.13878 0.00011 0.00055 -0.00045 0.00010 3.13888 D17 -0.52690 -0.00167 -0.00010 0.00036 0.00026 -0.52664 D18 1.25783 0.00138 -0.00023 0.00000 -0.00023 1.25760 D19 0.27991 -0.00009 0.00015 -0.00051 -0.00035 0.27955 D20 2.89741 -0.00187 -0.00050 0.00030 -0.00020 2.89721 D21 -1.60105 0.00118 -0.00063 -0.00005 -0.00068 -1.60173 D22 2.18765 0.00163 -0.00026 -0.00017 -0.00043 2.18722 D23 1.35907 0.00064 -0.00004 -0.00020 -0.00024 1.35883 D24 -1.45334 0.00012 -0.00089 0.00058 -0.00030 -1.45364 D25 -2.28192 -0.00086 -0.00066 0.00055 -0.00011 -2.28203 D26 -3.10348 0.00009 0.00124 0.00020 0.00144 -3.10204 D27 1.15115 -0.00006 0.00157 0.00010 0.00167 1.15282 D28 -0.96126 -0.00018 0.00127 0.00014 0.00140 -0.95986 D29 1.03749 0.00030 0.00118 0.00030 0.00148 1.03896 D30 -0.99107 0.00016 0.00151 0.00020 0.00171 -0.98936 D31 -3.10347 0.00003 0.00120 0.00024 0.00144 -3.10203 D32 -1.10996 -0.00112 0.00067 0.00049 0.00116 -1.10880 D33 3.10019 -0.00128 0.00027 0.00027 0.00054 3.10073 D34 -2.55176 0.00032 -0.00059 0.00009 -0.00050 -2.55226 D35 1.65840 0.00016 -0.00099 -0.00014 -0.00113 1.65727 D36 1.25914 0.00011 -0.00110 -0.00014 -0.00124 1.25790 D37 -1.59867 0.00025 -0.00199 -0.00045 -0.00244 -1.60111 D38 3.13990 0.00137 -0.00044 -0.00041 -0.00085 3.13905 D39 0.28209 0.00151 -0.00133 -0.00072 -0.00205 0.28004 D40 -0.52519 -0.00015 -0.00076 -0.00009 -0.00085 -0.52604 D41 2.90019 -0.00001 -0.00165 -0.00040 -0.00205 2.89814 D42 -0.07106 -0.00007 -0.00074 -0.00028 -0.00102 -0.07208 D43 -1.92054 -0.00043 -0.00165 -0.00048 -0.00213 -1.92267 D44 1.65763 -0.00043 -0.00046 -0.00044 -0.00090 1.65672 D45 -1.24554 0.00071 0.00018 -0.00006 0.00012 -1.24542 D46 -3.09502 0.00035 -0.00073 -0.00026 -0.00099 -3.09601 D47 0.48315 0.00035 0.00046 -0.00022 0.00024 0.48339 D48 1.61124 0.00064 0.00113 0.00025 0.00139 1.61263 D49 -0.23824 0.00028 0.00023 0.00005 0.00028 -0.23796 D50 -2.94326 0.00028 0.00141 0.00010 0.00151 -2.94175 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003692 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-3.215184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771527 0.937851 2.168021 2 1 0 2.320725 0.017938 2.246788 3 1 0 2.368500 1.828229 2.203267 4 6 0 0.444796 0.984209 2.518751 5 6 0 -0.310555 2.144709 2.379332 6 1 0 -0.079545 0.054586 2.655062 7 1 0 -1.347101 2.139612 2.662968 8 1 0 0.173210 3.098844 2.469403 9 6 0 -0.509514 2.217735 0.235733 10 1 0 -1.057234 3.136321 0.130314 11 1 0 -1.107197 1.329286 0.158738 12 6 0 0.829836 2.170410 -0.139027 13 6 0 1.574175 1.022577 -0.021471 14 1 0 1.348794 3.103242 -0.274048 15 1 0 2.617137 1.024618 -0.278897 16 1 0 1.095510 0.063999 -0.070426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.072564 1.811445 0.000000 4 C 1.373090 2.127617 2.124273 0.000000 5 C 2.415828 3.385906 2.703422 1.391673 0.000000 6 H 2.108040 2.435021 3.056608 1.075971 2.120850 7 H 3.378616 4.257659 3.756857 2.136973 1.074664 8 H 2.704689 3.762095 2.550409 2.132575 1.073552 9 C 3.251921 4.110195 3.507972 2.764863 2.154051 10 H 4.121578 5.061065 4.212349 3.548564 2.568833 11 H 3.532349 4.222586 4.063189 2.845597 2.496115 12 C 2.780010 3.542315 2.823280 2.935832 2.764649 13 C 2.200000 2.590682 2.495893 2.780233 3.251960 14 H 3.291097 4.101020 2.966908 3.620392 3.273019 15 H 2.590365 2.735023 2.620830 3.542250 4.110008 16 H 2.496249 2.621594 3.146854 2.823836 3.508231 6 7 8 9 10 6 H 0.000000 7 H 2.440102 0.000000 8 H 3.060369 1.808020 0.000000 9 C 3.273720 2.568876 2.496347 0.000000 10 H 4.102111 2.737112 2.643243 1.074667 0.000000 11 H 2.985391 2.642982 3.179615 1.073543 1.807949 12 C 3.620859 3.548405 2.845532 1.391598 2.136951 13 C 3.291751 4.121630 3.532427 2.415847 3.378648 14 H 4.462526 4.101523 2.984718 2.120686 2.439994 15 H 4.101362 5.060925 4.222363 3.385900 4.257669 16 H 2.968017 4.212595 4.063453 2.703407 3.756829 11 12 13 14 15 11 H 0.000000 12 C 2.132663 0.000000 13 C 2.704866 1.373092 0.000000 14 H 3.060410 1.075975 2.108022 0.000000 15 H 3.762314 2.127639 1.074263 2.435035 0.000000 16 H 2.550565 2.124207 1.072561 3.056568 1.811517 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 -1.070186 1.205599 -0.254079 2 1 0 -1.350030 2.128836 0.218556 3 1 0 -0.876116 1.274247 -1.306702 4 6 0 -1.436682 0.004603 0.301498 5 6 0 -1.046506 -1.210113 -0.254363 6 1 0 -1.804628 0.001456 1.312595 7 1 0 -1.352001 -2.128818 0.212068 8 1 0 -0.893667 -1.276089 -1.314930 9 6 0 1.046606 -1.210110 0.254381 10 1 0 1.352051 -2.128828 -0.212063 11 1 0 0.893510 -1.276281 1.314889 12 6 0 1.436555 0.004577 -0.301513 13 6 0 1.070310 1.205621 0.254131 14 1 0 1.803861 0.001363 -1.312847 15 1 0 1.349809 2.128835 -0.218729 16 1 0 0.876636 1.274216 1.306830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648431 3.7089716 2.3478046 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 228.2208456676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000053 -0.000105 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.616410442 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282562 0.000119822 -0.003453860 2 1 0.000001538 -0.000002508 0.000007239 3 1 -0.000015102 0.000007899 0.000003297 4 6 -0.000044935 0.000056531 -0.000020781 5 6 -0.001502403 0.000534623 -0.016881048 6 1 -0.000002792 0.000004748 -0.000009683 7 1 -0.000012737 0.000001988 -0.000031752 8 1 -0.000020422 0.000003188 -0.000010078 9 6 0.001568381 -0.000605645 0.016925779 10 1 0.000008926 0.000011082 0.000036255 11 1 0.000003576 0.000000123 -0.000020071 12 6 -0.000008665 0.000017958 0.000012435 13 6 0.000310316 -0.000141131 0.003474288 14 1 -0.000001401 -0.000004475 -0.000015410 15 1 -0.000000143 -0.000003541 -0.000024345 16 1 -0.000001574 -0.000000662 0.000007736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016925779 RMS 0.003538605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010046533 RMS 0.001337376 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.58D-07 DEPred=-3.22D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.43D-03 DXMaxT set to 1.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00662 0.00921 0.01810 0.02701 0.02887 Eigenvalues --- 0.03297 0.03927 0.04174 0.04857 0.05271 Eigenvalues --- 0.05610 0.05962 0.06357 0.06769 0.07534 Eigenvalues --- 0.07880 0.08101 0.08164 0.09073 0.09241 Eigenvalues --- 0.09490 0.09924 0.12011 0.13237 0.15243 Eigenvalues --- 0.16966 0.28988 0.30877 0.33840 0.33868 Eigenvalues --- 0.33875 0.33877 0.33880 0.33927 0.35107 Eigenvalues --- 0.37598 0.45225 0.50028 0.52634 0.62633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.90869755D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64857 -0.98623 0.33221 0.02581 -0.02035 Iteration 1 RMS(Cart)= 0.00032712 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 0.00000 -0.00003 0.00004 0.00001 2.03009 R2 2.02685 0.00000 0.00003 -0.00005 -0.00001 2.02684 R3 2.59476 -0.00017 0.00001 0.00005 0.00006 2.59483 R4 4.15740 -0.00431 0.00000 0.00000 0.00000 4.15740 R5 2.62988 0.00031 -0.00020 -0.00002 -0.00022 2.62966 R6 2.03329 0.00000 0.00003 -0.00004 -0.00001 2.03328 R7 2.03082 0.00000 0.00001 0.00000 0.00001 2.03083 R8 2.02872 0.00141 0.00002 -0.00005 -0.00004 2.02868 R9 4.07057 -0.01005 0.00000 0.00000 0.00000 4.07056 R10 4.71741 -0.00321 -0.00006 -0.00027 -0.00032 4.71709 R11 4.99500 -0.00206 -0.00076 -0.00060 -0.00135 4.99365 R12 5.37728 -0.00095 0.00056 -0.00012 0.00045 5.37772 R13 2.03083 0.00084 0.00000 0.00002 0.00002 2.03084 R14 2.02870 0.00000 0.00000 0.00000 -0.00001 2.02869 R15 2.62974 0.00055 -0.00007 -0.00002 -0.00009 2.62965 R16 2.59477 -0.00035 0.00000 0.00006 0.00006 2.59483 R17 2.03330 0.00000 0.00000 -0.00001 -0.00001 2.03329 R18 2.03006 0.00001 0.00003 -0.00001 0.00002 2.03009 R19 2.02685 0.00000 0.00002 -0.00001 0.00001 2.02685 A1 2.00855 -0.00009 0.00014 -0.00003 0.00011 2.00866 A2 2.09919 0.00022 -0.00001 0.00004 0.00003 2.09922 A3 1.72319 0.00007 0.00009 0.00001 0.00010 1.72330 A4 2.09598 0.00003 -0.00007 -0.00009 -0.00016 2.09582 A5 1.62148 0.00087 0.00006 0.00014 0.00020 1.62168 A6 1.73781 -0.00126 -0.00028 0.00003 -0.00025 1.73756 A7 2.12587 0.00063 0.00008 0.00000 0.00008 2.12595 A8 2.06469 -0.00040 0.00001 -0.00004 -0.00003 2.06465 A9 2.05857 -0.00017 -0.00004 0.00000 -0.00004 2.05853 A10 2.08647 0.00021 -0.00003 0.00009 0.00006 2.08653 A11 2.08076 -0.00056 0.00025 -0.00002 0.00023 2.08099 A12 1.74985 -0.00046 -0.00008 0.00007 -0.00001 1.74984 A13 2.00062 -0.00043 -0.00003 0.00003 -0.00001 2.00061 A14 1.74540 -0.00088 -0.00026 -0.00013 -0.00040 1.74501 A15 1.29594 -0.00288 0.00020 0.00014 0.00034 1.29628 A16 1.30476 -0.00278 -0.00018 0.00009 -0.00009 1.30467 A17 0.79659 0.00029 -0.00003 0.00006 0.00002 0.79661 A18 1.74535 0.00072 -0.00017 -0.00017 -0.00033 1.74502 A19 1.66568 -0.00030 -0.00004 0.00006 0.00002 1.66570 A20 1.74969 0.00102 0.00010 0.00005 0.00014 1.74984 A21 2.10428 0.00021 -0.00006 0.00008 0.00001 2.10430 A22 2.00050 0.00008 0.00003 0.00004 0.00007 2.00058 A23 2.08654 -0.00078 -0.00006 0.00003 -0.00002 2.08651 A24 2.08103 -0.00003 0.00008 -0.00005 0.00003 2.08106 A25 1.89585 0.00068 -0.00003 0.00001 -0.00003 1.89583 A26 1.51422 0.00024 0.00053 0.00003 0.00057 1.51479 A27 2.12599 -0.00046 0.00001 -0.00003 -0.00002 2.12597 A28 2.05841 0.00043 0.00005 0.00005 0.00010 2.05851 A29 2.06465 -0.00001 0.00002 -0.00003 0.00000 2.06465 A30 1.73760 -0.00018 0.00003 -0.00002 0.00000 1.73760 A31 1.72285 0.00035 0.00036 0.00005 0.00041 1.72326 A32 1.62186 -0.00021 -0.00004 0.00000 -0.00004 1.62182 A33 2.09924 0.00006 -0.00008 0.00003 -0.00005 2.09919 A34 2.09587 -0.00004 0.00004 -0.00006 -0.00002 2.09585 A35 2.00870 -0.00001 -0.00011 0.00003 -0.00008 2.00862 D1 -3.09627 -0.00011 -0.00036 0.00001 -0.00034 -3.09662 D2 -0.23789 0.00011 -0.00018 -0.00014 -0.00032 -0.23821 D3 0.48337 -0.00050 -0.00055 0.00022 -0.00033 0.48304 D4 -2.94143 -0.00028 -0.00037 0.00007 -0.00030 -2.94174 D5 -1.24514 -0.00077 -0.00043 0.00006 -0.00037 -1.24552 D6 1.61323 -0.00055 -0.00025 -0.00009 -0.00035 1.61289 D7 3.10492 -0.00018 0.00018 0.00015 0.00033 3.10525 D8 -1.03340 -0.00006 0.00022 0.00018 0.00040 -1.03300 D9 0.99008 -0.00006 0.00014 0.00022 0.00036 0.99044 D10 -1.15496 -0.00009 0.00035 0.00014 0.00049 -1.15447 D11 0.98990 0.00003 0.00038 0.00018 0.00056 0.99046 D12 3.01338 0.00002 0.00031 0.00021 0.00052 3.01391 D13 0.95994 -0.00006 0.00025 0.00009 0.00034 0.96027 D14 3.10480 0.00006 0.00028 0.00012 0.00041 3.10521 D15 -1.15490 0.00005 0.00021 0.00016 0.00037 -1.15453 D16 3.13888 0.00009 -0.00016 -0.00024 -0.00039 3.13849 D17 -0.52664 -0.00168 0.00024 -0.00003 0.00021 -0.52643 D18 1.25760 0.00137 0.00023 -0.00015 0.00007 1.25767 D19 0.27955 -0.00009 -0.00034 -0.00008 -0.00042 0.27913 D20 2.89721 -0.00186 0.00006 0.00012 0.00018 2.89740 D21 -1.60173 0.00119 0.00004 0.00000 0.00004 -1.60169 D22 2.18722 0.00162 -0.00015 0.00002 -0.00013 2.18709 D23 1.35883 0.00063 -0.00012 -0.00001 -0.00013 1.35870 D24 -1.45364 0.00013 0.00022 0.00024 0.00046 -1.45318 D25 -2.28203 -0.00086 0.00026 0.00021 0.00046 -2.28157 D26 -3.10204 0.00008 0.00035 0.00010 0.00045 -3.10159 D27 1.15282 -0.00007 0.00036 0.00008 0.00044 1.15326 D28 -0.95986 -0.00018 0.00027 0.00010 0.00037 -0.95949 D29 1.03896 0.00029 0.00050 0.00003 0.00052 1.03949 D30 -0.98936 0.00014 0.00050 0.00000 0.00051 -0.98885 D31 -3.10203 0.00003 0.00041 0.00002 0.00043 -3.10160 D32 -1.10880 -0.00113 0.00035 0.00012 0.00048 -1.10832 D33 3.10073 -0.00129 0.00014 0.00014 0.00028 3.10101 D34 -2.55226 0.00032 -0.00012 0.00003 -0.00009 -2.55235 D35 1.65727 0.00017 -0.00033 0.00004 -0.00028 1.65698 D36 1.25790 0.00013 -0.00027 -0.00004 -0.00031 1.25759 D37 -1.60111 0.00028 -0.00063 0.00001 -0.00062 -1.60174 D38 3.13905 0.00137 -0.00043 -0.00020 -0.00063 3.13842 D39 0.28004 0.00152 -0.00079 -0.00015 -0.00094 0.27909 D40 -0.52604 -0.00014 -0.00031 -0.00012 -0.00043 -0.52647 D41 2.89814 0.00002 -0.00067 -0.00007 -0.00075 2.89739 D42 -0.07208 -0.00006 -0.00026 -0.00012 -0.00038 -0.07246 D43 -1.92267 -0.00039 -0.00069 -0.00017 -0.00086 -1.92353 D44 1.65672 -0.00042 -0.00028 -0.00015 -0.00043 1.65630 D45 -1.24542 0.00070 0.00000 -0.00004 -0.00004 -1.24546 D46 -3.09601 0.00037 -0.00043 -0.00009 -0.00052 -3.09653 D47 0.48339 0.00033 -0.00002 -0.00007 -0.00009 0.48330 D48 1.61263 0.00061 0.00037 -0.00008 0.00029 1.61291 D49 -0.23796 0.00028 -0.00006 -0.00013 -0.00019 -0.23815 D50 -2.94175 0.00025 0.00035 -0.00011 0.00024 -2.94152 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-1.075831D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0726 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3731 -DE/DX = -0.0002 ! ! R4 R(1,13) 2.2 -DE/DX = -0.0043 ! ! R5 R(4,5) 1.3917 -DE/DX = 0.0003 ! ! R6 R(4,6) 1.076 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0747 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0736 -DE/DX = 0.0014 ! ! R9 R(5,9) 2.1541 -DE/DX = -0.01 ! ! R10 R(8,9) 2.4963 -DE/DX = -0.0032 ! ! R11 R(8,10) 2.6432 -DE/DX = -0.0021 ! ! R12 R(8,12) 2.8455 -DE/DX = -0.001 ! ! R13 R(9,10) 1.0747 -DE/DX = 0.0008 ! ! R14 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3916 -DE/DX = 0.0006 ! ! R16 R(12,13) 1.3731 -DE/DX = -0.0003 ! ! R17 R(12,14) 1.076 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0816 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.2749 -DE/DX = 0.0002 ! ! A3 A(2,1,13) 98.7318 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 120.0908 -DE/DX = 0.0 ! ! A5 A(3,1,13) 92.904 -DE/DX = 0.0009 ! ! A6 A(4,1,13) 99.5689 -DE/DX = -0.0013 ! ! A7 A(1,4,5) 121.8033 -DE/DX = 0.0006 ! ! A8 A(1,4,6) 118.2979 -DE/DX = -0.0004 ! ! A9 A(5,4,6) 117.9473 -DE/DX = -0.0002 ! ! A10 A(4,5,7) 119.5457 -DE/DX = 0.0002 ! ! A11 A(4,5,8) 119.2187 -DE/DX = -0.0006 ! ! A12 A(4,5,9) 100.259 -DE/DX = -0.0005 ! ! A13 A(7,5,8) 114.6269 -DE/DX = -0.0004 ! ! A14 A(7,5,9) 100.0042 -DE/DX = -0.0009 ! ! A15 A(5,8,10) 74.2518 -DE/DX = -0.0029 ! ! A16 A(5,8,12) 74.7573 -DE/DX = -0.0028 ! ! A17 A(10,8,12) 45.6411 -DE/DX = 0.0003 ! ! A18 A(5,9,10) 100.0013 -DE/DX = 0.0007 ! ! A19 A(5,9,11) 95.4363 -DE/DX = -0.0003 ! ! A20 A(5,9,12) 100.2501 -DE/DX = 0.001 ! ! A21 A(8,9,11) 120.5666 -DE/DX = 0.0002 ! ! A22 A(10,9,11) 114.6204 -DE/DX = 0.0001 ! ! A23 A(10,9,12) 119.5498 -DE/DX = -0.0008 ! ! A24 A(11,9,12) 119.234 -DE/DX = 0.0 ! ! A25 A(8,12,13) 108.6243 -DE/DX = 0.0007 ! ! A26 A(8,12,14) 86.7587 -DE/DX = 0.0002 ! ! A27 A(9,12,13) 121.8104 -DE/DX = -0.0005 ! ! A28 A(9,12,14) 117.938 -DE/DX = 0.0004 ! ! A29 A(13,12,14) 118.2957 -DE/DX = 0.0 ! ! A30 A(1,13,12) 99.5569 -DE/DX = -0.0002 ! ! A31 A(1,13,15) 98.712 -DE/DX = 0.0004 ! ! A32 A(1,13,16) 92.9257 -DE/DX = -0.0002 ! ! A33 A(12,13,15) 120.2776 -DE/DX = 0.0001 ! ! A34 A(12,13,16) 120.0845 -DE/DX = 0.0 ! ! A35 A(15,13,16) 115.0899 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.4033 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -13.6303 -DE/DX = 0.0001 ! ! D3 D(3,1,4,5) 27.6952 -DE/DX = -0.0005 ! ! D4 D(3,1,4,6) -168.5318 -DE/DX = -0.0003 ! ! D5 D(13,1,4,5) -71.3414 -DE/DX = -0.0008 ! ! D6 D(13,1,4,6) 92.4316 -DE/DX = -0.0005 ! ! D7 D(2,1,13,12) 177.8987 -DE/DX = -0.0002 ! ! D8 D(2,1,13,15) -59.2095 -DE/DX = -0.0001 ! ! D9 D(2,1,13,16) 56.7273 -DE/DX = -0.0001 ! ! D10 D(3,1,13,12) -66.1746 -DE/DX = -0.0001 ! ! D11 D(3,1,13,15) 56.7172 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.6541 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 55.0003 -DE/DX = -0.0001 ! ! D14 D(4,1,13,15) 177.8921 -DE/DX = 0.0001 ! ! D15 D(4,1,13,16) -66.1711 -DE/DX = 0.0001 ! ! D16 D(1,4,5,7) 179.8447 -DE/DX = 0.0001 ! ! D17 D(1,4,5,8) -30.1745 -DE/DX = -0.0017 ! ! D18 D(1,4,5,9) 72.0551 -DE/DX = 0.0014 ! ! D19 D(6,4,5,7) 16.0173 -DE/DX = -0.0001 ! ! D20 D(6,4,5,8) 165.9981 -DE/DX = -0.0019 ! ! D21 D(6,4,5,9) -91.7723 -DE/DX = 0.0012 ! ! D22 D(4,5,8,10) 125.3186 -DE/DX = 0.0016 ! ! D23 D(4,5,8,12) 77.8552 -DE/DX = 0.0006 ! ! D24 D(7,5,8,10) -83.2874 -DE/DX = 0.0001 ! ! D25 D(7,5,8,12) -130.7508 -DE/DX = -0.0009 ! ! D26 D(4,5,9,10) -177.734 -DE/DX = 0.0001 ! ! D27 D(4,5,9,11) 66.0518 -DE/DX = -0.0001 ! ! D28 D(4,5,9,12) -54.9958 -DE/DX = -0.0002 ! ! D29 D(7,5,9,10) 59.5283 -DE/DX = 0.0003 ! ! D30 D(7,5,9,11) -56.6859 -DE/DX = 0.0001 ! ! D31 D(7,5,9,12) -177.7335 -DE/DX = 0.0 ! ! D32 D(5,8,12,13) -63.5293 -DE/DX = -0.0011 ! ! D33 D(5,8,12,14) 177.6589 -DE/DX = -0.0013 ! ! D34 D(10,8,12,13) -146.2339 -DE/DX = 0.0003 ! ! D35 D(10,8,12,14) 94.9544 -DE/DX = 0.0002 ! ! D36 D(5,9,12,13) 72.0724 -DE/DX = 0.0001 ! ! D37 D(5,9,12,14) -91.737 -DE/DX = 0.0003 ! ! D38 D(10,9,12,13) 179.8543 -DE/DX = 0.0014 ! ! D39 D(10,9,12,14) 16.0448 -DE/DX = 0.0015 ! ! D40 D(11,9,12,13) -30.1397 -DE/DX = -0.0001 ! ! D41 D(11,9,12,14) 166.0509 -DE/DX = 0.0 ! ! D42 D(8,12,13,1) -4.13 -DE/DX = -0.0001 ! ! D43 D(8,12,13,15) -110.161 -DE/DX = -0.0004 ! ! D44 D(8,12,13,16) 94.9233 -DE/DX = -0.0004 ! ! D45 D(9,12,13,1) -71.3572 -DE/DX = 0.0007 ! ! D46 D(9,12,13,15) -177.3881 -DE/DX = 0.0004 ! ! D47 D(9,12,13,16) 27.6961 -DE/DX = 0.0003 ! ! D48 D(14,12,13,1) 92.3967 -DE/DX = 0.0006 ! ! D49 D(14,12,13,15) -13.6343 -DE/DX = 0.0003 ! ! D50 D(14,12,13,16) -168.5501 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771527 0.937851 2.168021 2 1 0 2.320725 0.017938 2.246788 3 1 0 2.368500 1.828229 2.203267 4 6 0 0.444796 0.984209 2.518751 5 6 0 -0.310555 2.144709 2.379332 6 1 0 -0.079545 0.054586 2.655062 7 1 0 -1.347101 2.139612 2.662968 8 1 0 0.173210 3.098844 2.469403 9 6 0 -0.509514 2.217735 0.235733 10 1 0 -1.057234 3.136321 0.130314 11 1 0 -1.107197 1.329286 0.158738 12 6 0 0.829836 2.170410 -0.139027 13 6 0 1.574175 1.022577 -0.021471 14 1 0 1.348794 3.103242 -0.274048 15 1 0 2.617137 1.024618 -0.278897 16 1 0 1.095510 0.063999 -0.070426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.072564 1.811445 0.000000 4 C 1.373090 2.127617 2.124273 0.000000 5 C 2.415828 3.385906 2.703422 1.391673 0.000000 6 H 2.108040 2.435021 3.056608 1.075971 2.120850 7 H 3.378616 4.257659 3.756857 2.136973 1.074664 8 H 2.704689 3.762095 2.550409 2.132575 1.073552 9 C 3.251921 4.110195 3.507972 2.764863 2.154051 10 H 4.121578 5.061065 4.212349 3.548564 2.568833 11 H 3.532349 4.222586 4.063189 2.845597 2.496115 12 C 2.780010 3.542315 2.823280 2.935832 2.764649 13 C 2.200000 2.590682 2.495893 2.780233 3.251960 14 H 3.291097 4.101020 2.966908 3.620392 3.273019 15 H 2.590365 2.735023 2.620830 3.542250 4.110008 16 H 2.496249 2.621594 3.146854 2.823836 3.508231 6 7 8 9 10 6 H 0.000000 7 H 2.440102 0.000000 8 H 3.060369 1.808020 0.000000 9 C 3.273720 2.568876 2.496347 0.000000 10 H 4.102111 2.737112 2.643243 1.074667 0.000000 11 H 2.985391 2.642982 3.179615 1.073543 1.807949 12 C 3.620859 3.548405 2.845532 1.391598 2.136951 13 C 3.291751 4.121630 3.532427 2.415847 3.378648 14 H 4.462526 4.101523 2.984718 2.120686 2.439994 15 H 4.101362 5.060925 4.222363 3.385900 4.257669 16 H 2.968017 4.212595 4.063453 2.703407 3.756829 11 12 13 14 15 11 H 0.000000 12 C 2.132663 0.000000 13 C 2.704866 1.373092 0.000000 14 H 3.060410 1.075975 2.108022 0.000000 15 H 3.762314 2.127639 1.074263 2.435035 0.000000 16 H 2.550565 2.124207 1.072561 3.056568 1.811517 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 -1.070186 1.205599 -0.254079 2 1 0 -1.350030 2.128836 0.218556 3 1 0 -0.876116 1.274247 -1.306702 4 6 0 -1.436682 0.004603 0.301498 5 6 0 -1.046506 -1.210113 -0.254363 6 1 0 -1.804628 0.001456 1.312595 7 1 0 -1.352001 -2.128818 0.212068 8 1 0 -0.893667 -1.276089 -1.314930 9 6 0 1.046606 -1.210110 0.254381 10 1 0 1.352051 -2.128828 -0.212063 11 1 0 0.893510 -1.276281 1.314889 12 6 0 1.436555 0.004577 -0.301513 13 6 0 1.070310 1.205621 0.254131 14 1 0 1.803861 0.001363 -1.312847 15 1 0 1.349809 2.128835 -0.218729 16 1 0 0.876636 1.274216 1.306830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648431 3.7089716 2.3478046 ********************************************************************** 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 -- -11.17191 -11.17125 -11.16841 -11.16773 -11.15258 Alpha occ. eigenvalues -- -11.15257 -1.09073 -1.03862 -0.94173 -0.87851 Alpha occ. eigenvalues -- -0.75877 -0.74721 -0.65326 -0.63620 -0.60363 Alpha occ. eigenvalues -- -0.57805 -0.52951 -0.51179 -0.50416 -0.49713 Alpha occ. eigenvalues -- -0.47992 -0.30524 -0.30040 Alpha virt. eigenvalues -- 0.16400 0.16623 0.28163 0.28806 0.31268 Alpha virt. eigenvalues -- 0.32198 0.32745 0.32999 0.37716 0.38150 Alpha virt. eigenvalues -- 0.38710 0.38760 0.41746 0.53822 0.53978 Alpha virt. eigenvalues -- 0.58141 0.58499 0.87643 0.87948 0.88794 Alpha virt. eigenvalues -- 0.93274 0.98105 0.99449 1.06417 1.07164 Alpha virt. eigenvalues -- 1.07185 1.08452 1.12064 1.13106 1.18618 Alpha virt. eigenvalues -- 1.24588 1.29868 1.30249 1.31692 1.33806 Alpha virt. eigenvalues -- 1.34701 1.38147 1.40416 1.41209 1.43340 Alpha virt. eigenvalues -- 1.46179 1.50723 1.60866 1.65098 1.65359 Alpha virt. eigenvalues -- 1.75970 1.87408 1.97588 2.24230 2.26510 Alpha virt. eigenvalues -- 2.67537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311888 0.390169 0.398304 0.456153 -0.106707 -0.041467 2 H 0.390169 0.469847 -0.023585 -0.046408 0.003065 -0.002172 3 H 0.398304 -0.023585 0.468257 -0.051668 0.000460 0.002216 4 C 0.456153 -0.046408 -0.051668 5.276345 0.425503 0.406090 5 C -0.106707 0.003065 0.000460 0.425503 5.310391 -0.040627 6 H -0.041467 -0.002172 0.002216 0.406090 -0.040627 0.464695 7 H 0.003137 -0.000058 -0.000018 -0.045466 0.388740 -0.002163 8 H 0.000686 -0.000019 0.001815 -0.051305 0.395848 0.002190 9 C -0.016993 0.000122 0.000335 -0.039982 0.118515 0.000204 10 H 0.000138 0.000000 -0.000006 0.000602 -0.008169 -0.000009 11 H 0.000345 -0.000006 0.000002 -0.003772 -0.013526 0.000271 12 C -0.036886 0.000537 -0.004260 -0.039803 -0.040010 0.000024 13 C 0.074584 -0.005906 -0.012159 -0.036863 -0.016999 0.000082 14 H 0.000084 -0.000008 0.000288 0.000025 0.000203 0.000003 15 H -0.005913 -0.000089 -0.000302 0.000537 0.000122 -0.000008 16 H -0.012136 -0.000302 0.000562 -0.004249 0.000335 0.000287 7 8 9 10 11 12 1 C 0.003137 0.000686 -0.016993 0.000138 0.000345 -0.036886 2 H -0.000058 -0.000019 0.000122 0.000000 -0.000006 0.000537 3 H -0.000018 0.001815 0.000335 -0.000006 0.000002 -0.004260 4 C -0.045466 -0.051305 -0.039982 0.000602 -0.003772 -0.039803 5 C 0.388740 0.395848 0.118515 -0.008169 -0.013526 -0.040010 6 H -0.002163 0.002190 0.000204 -0.000009 0.000271 0.000024 7 H 0.472659 -0.023794 -0.008168 -0.000035 -0.000251 0.000602 8 H -0.023794 0.472346 -0.013522 -0.000251 0.000579 -0.003778 9 C -0.008168 -0.013522 5.310337 0.388747 0.395840 0.425515 10 H -0.000035 -0.000251 0.388747 0.472646 -0.023798 -0.045466 11 H -0.000251 0.000579 0.395840 -0.023798 0.472319 -0.051282 12 C 0.000602 -0.003778 0.425515 -0.045466 -0.051282 5.276343 13 C 0.000138 0.000344 -0.106692 0.003137 0.000688 0.456155 14 H -0.000009 0.000272 -0.040652 -0.002163 0.002191 0.406091 15 H 0.000000 -0.000006 0.003065 -0.000058 -0.000019 -0.046410 16 H -0.000006 0.000002 0.000458 -0.000018 0.001814 -0.051678 13 14 15 16 1 C 0.074584 0.000084 -0.005913 -0.012136 2 H -0.005906 -0.000008 -0.000089 -0.000302 3 H -0.012159 0.000288 -0.000302 0.000562 4 C -0.036863 0.000025 0.000537 -0.004249 5 C -0.016999 0.000203 0.000122 0.000335 6 H 0.000082 0.000003 -0.000008 0.000287 7 H 0.000138 -0.000009 0.000000 -0.000006 8 H 0.000344 0.000272 -0.000006 0.000002 9 C -0.106692 -0.040652 0.003065 0.000458 10 H 0.003137 -0.002163 -0.000058 -0.000018 11 H 0.000688 0.002191 -0.000019 0.001814 12 C 0.456155 0.406091 -0.046410 -0.051678 13 C 5.311899 -0.041468 0.390172 0.398300 14 H -0.041468 0.464729 -0.002171 0.002217 15 H 0.390172 -0.002171 0.469819 -0.023574 16 H 0.398300 0.002217 -0.023574 0.468226 Mulliken charges: 1 1 C -0.415386 2 H 0.214812 3 H 0.219759 4 C -0.245740 5 C -0.417144 6 H 0.210380 7 H 0.214689 8 H 0.218592 9 C -0.417128 10 H 0.214705 11 H 0.218605 12 C -0.245697 13 C -0.415412 14 H 0.210368 15 H 0.214836 16 H 0.219761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019185 4 C -0.035360 5 C 0.016137 9 C 0.016182 12 C -0.035329 13 C 0.019186 Electronic spatial extent (au): = 591.3915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0103 Z= -0.0001 Tot= 0.0103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0212 YY= -35.6319 ZZ= -36.6467 XY= -0.0003 XZ= -1.9252 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2546 YY= 3.1347 ZZ= 2.1199 XY= -0.0003 XZ= -1.9252 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0063 YYY= 0.4330 ZZZ= -0.0006 XYY= 0.0004 XXY= -0.4242 XXZ= 0.0036 XZZ= 0.0004 YZZ= 0.0452 YYZ= -0.0002 XYZ= -0.0938 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.8752 YYYY= -307.9066 ZZZZ= -87.0267 XXXY= -0.0036 XXXZ= -13.5514 YYYX= -0.0027 YYYZ= -0.0044 ZZZX= -2.6212 ZZZY= -0.0002 XXYY= -115.7724 XXZZ= -78.0542 YYZZ= -68.7867 XXYZ= 0.0016 YYXZ= -4.1168 ZZXY= 0.0016 N-N= 2.282208456676D+02 E-N=-9.947237858328D+02 KE= 2.311279228422D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP80|FOpt|RHF|3-21G|C6H10|LT611|26-Nov-201 3|0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Require d||0,1|C,1.7715272497,0.9378507236,2.1680208447|H,2.3207251823,0.01793 7938,2.2467879914|H,2.3684997332,1.8282293846,2.2032668043|C,0.4447958 322,0.984208797,2.5187509655|C,-0.3105549704,2.1447087437,2.3793321723 |H,-0.079544923,0.0545858802,2.6550622389|H,-1.3471014267,2.1396123449 ,2.6629678417|H,0.1732097207,3.0988436156,2.4694032288|C,-0.5095141844 ,2.2177348857,0.235732834|H,-1.05723378,3.1363207748,0.1303144454|H,-1 .1071965274,1.3292855748,0.1587379009|C,0.8298362408,2.1704104339,-0.1 390265358|C,1.5741753668,1.0225769695,-0.021470538|H,1.3487937228,3.10 32416407,-0.274048102|H,2.6171366262,1.0246177284,-0.2788970331|H,1.09 55099373,0.0639994446,-0.070425749||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6164104|RMSD=4.995e-009|RMSF=3.539e-003|Dipole=0.0034869,-0.0 020079,-0.0003001|Quadrupole=2.1734933,2.0202627,-4.193756,-0.1541811, -0.6086278,0.2163764|PG=C01 [X(C6H10)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 7 minutes 49.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 20:26:01 2013.