Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7668. 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 20-Mar-2014 ****************************************** %rwf=semi.rwf %nosave %chk=H:\Physicial computational\Da\2. 6-31G\semi.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 -1.65165 -0.40541 0. C -1.65109 -1.80287 0.00001 H -1.064 0.11875 -0.77071 H -1.06243 -2.32667 -0.77015 C -4.36286 -0.41363 0.03459 H -4.90788 0.13593 0.81653 H -4.20773 0.13668 -0.90471 C -4.36225 -1.79655 0.03447 H -4.90677 -2.3467 0.81636 H -4.20688 -2.34656 -0.90496 C -2.52333 0.30974 0.79893 H -2.81763 -0.05735 1.79408 H -2.6351 1.39366 0.65686 C -2.52232 -2.51861 0.79893 H -2.63347 -3.60259 0.65683 H -2.8168 -2.15181 1.79414 Add virtual bond connecting atoms C11 and C5 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.392 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1827 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3983 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.1781 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6507 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2773 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9846 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.1816 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0208 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 90.8489 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.9364 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9843 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0208 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.942 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.2736 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.1699 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 90.8637 calculate D2E/DX2 analytically ! ! A19 A(1,11,5) 99.3443 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 121.2484 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 119.9925 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 88.8629 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 101.6399 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.748 calculate D2E/DX2 analytically ! ! A25 A(2,14,8) 99.3436 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 119.9957 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 121.2498 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 101.6325 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 88.8726 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7427 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0473 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -169.8461 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 169.8984 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -59.7676 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 34.6095 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -169.1009 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 109.9582 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -155.6647 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 0.6249 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 59.7635 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 169.0885 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -34.6251 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -110.0053 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -0.6803 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 155.6062 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0027 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.5105 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.3001 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.5272 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -0.014 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.1754 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.3058 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.181 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0084 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,1) 174.0269 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 52.5227 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.5276 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,1) -70.6897 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 167.806 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.7557 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,1) 51.8335 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -69.6708 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.2789 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,2) -51.8484 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -175.2946 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 69.659 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,2) -174.0377 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 62.5161 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -52.5303 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,2) 70.6827 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.7635 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -167.8099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651652 -0.405405 0.000000 2 6 0 -1.651094 -1.802871 0.000011 3 1 0 -1.064001 0.118754 -0.770711 4 1 0 -1.062435 -2.326669 -0.770146 5 6 0 -4.362858 -0.413628 0.034587 6 1 0 -4.907883 0.135926 0.816525 7 1 0 -4.207735 0.136676 -0.904714 8 6 0 -4.362255 -1.796546 0.034474 9 1 0 -4.906769 -2.346700 0.816355 10 1 0 -4.206882 -2.346561 -0.904955 11 6 0 -2.523327 0.309739 0.798933 12 1 0 -2.817635 -0.057352 1.794079 13 1 0 -2.635100 1.393658 0.656863 14 6 0 -2.522317 -2.518609 0.798926 15 1 0 -2.633471 -3.602594 0.656833 16 1 0 -2.816802 -2.151809 1.794135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397466 0.000000 3 H 1.101849 2.152053 0.000000 4 H 2.152105 1.101828 2.445424 0.000000 5 C 2.711439 3.047106 3.437207 3.898732 0.000000 6 H 3.400411 3.877151 4.158731 4.834188 1.100222 7 H 2.765126 3.334184 3.146640 3.997385 1.099629 8 C 3.046938 2.711387 3.898099 3.437624 1.382918 9 H 3.876964 3.400233 4.833643 4.158881 2.154940 10 H 3.334101 2.765251 3.996686 3.147398 2.154831 11 C 1.381862 2.421196 2.151718 3.398067 2.119283 12 H 2.167805 2.761582 3.111976 3.847828 2.368641 13 H 2.152967 3.408448 2.476227 4.283744 2.576559 14 C 2.421151 1.381874 3.397960 2.151763 2.898750 15 H 3.408433 2.153017 4.283637 2.476370 3.680689 16 H 2.761598 2.167836 3.847883 3.111899 2.916774 6 7 8 9 10 6 H 0.000000 7 H 1.858190 0.000000 8 C 2.154939 2.154831 0.000000 9 H 2.482626 3.101271 1.100229 0.000000 10 H 3.101232 2.483237 1.099629 1.858158 0.000000 11 C 2.390947 2.401998 2.898705 3.569001 3.576803 12 H 2.315622 3.041958 2.916652 3.249852 3.802009 13 H 2.602484 2.547883 3.680738 4.379063 4.347299 14 C 3.569004 3.576809 2.119230 2.390704 2.402201 15 H 4.378925 4.347284 2.576399 2.602038 2.548023 16 H 3.249934 3.802058 2.368764 2.315599 3.042259 11 12 13 14 15 11 C 0.000000 12 H 1.100767 0.000000 13 H 1.098889 1.852568 0.000000 14 C 2.828348 2.671204 3.916470 0.000000 15 H 3.916462 3.727732 4.996252 1.098894 0.000000 16 H 2.671287 2.094457 3.727833 1.100775 1.852523 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 1.254864 0.699173 -0.286649 2 6 0 1.255422 -0.698293 -0.286638 3 1 0 1.842515 1.223331 -1.057360 4 1 0 1.844080 -1.222092 -1.056795 5 6 0 -1.456342 0.690951 -0.252062 6 1 0 -2.001367 1.240505 0.529876 7 1 0 -1.301219 1.241255 -1.191363 8 6 0 -1.455739 -0.691967 -0.252175 9 1 0 -2.000254 -1.242121 0.529706 10 1 0 -1.300367 -1.241982 -1.191604 11 6 0 0.383190 1.414317 0.512284 12 1 0 0.088881 1.047226 1.507430 13 1 0 0.271417 2.498236 0.370214 14 6 0 0.384198 -1.414031 0.512277 15 1 0 0.273044 -2.498016 0.370184 16 1 0 0.089713 -1.047231 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766796 3.8581258 2.4541148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6237158489 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541181111 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573655. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-01 1.57D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-02 4.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-04 2.02D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.72D-07 7.64D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.95D-10 1.96D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-13 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 249 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18910 -10.18908 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73844 -0.71277 -0.61431 Alpha occ. eigenvalues -- -0.57357 -0.50904 -0.48555 -0.46151 -0.41833 Alpha occ. eigenvalues -- -0.40154 -0.39778 -0.36362 -0.35366 -0.33750 Alpha occ. eigenvalues -- -0.33229 -0.22538 -0.21155 Alpha virt. eigenvalues -- 0.00310 0.02651 0.08946 0.10637 0.13489 Alpha virt. eigenvalues -- 0.13642 0.14417 0.14925 0.17123 0.20231 Alpha virt. eigenvalues -- 0.20238 0.23631 0.24778 0.29436 0.32704 Alpha virt. eigenvalues -- 0.36785 0.42893 0.47526 0.50834 0.51989 Alpha virt. eigenvalues -- 0.56069 0.56469 0.58043 0.61250 0.63515 Alpha virt. eigenvalues -- 0.64129 0.65380 0.68950 0.69744 0.75287 Alpha virt. eigenvalues -- 0.76195 0.81580 0.84575 0.85529 0.85818 Alpha virt. eigenvalues -- 0.86435 0.87623 0.88833 0.92998 0.94785 Alpha virt. eigenvalues -- 0.95458 0.97815 1.02250 1.07184 1.10050 Alpha virt. eigenvalues -- 1.13940 1.18510 1.26401 1.27581 1.40323 Alpha virt. eigenvalues -- 1.46978 1.50325 1.56769 1.64381 1.64833 Alpha virt. eigenvalues -- 1.73138 1.78255 1.79334 1.93903 1.94386 Alpha virt. eigenvalues -- 1.96297 1.96773 2.01132 2.05140 2.06806 Alpha virt. eigenvalues -- 2.09555 2.14002 2.20944 2.21759 2.23271 Alpha virt. eigenvalues -- 2.27596 2.29256 2.44898 2.52527 2.58070 Alpha virt. eigenvalues -- 2.60872 2.61716 2.66862 2.70985 2.87611 Alpha virt. eigenvalues -- 3.05407 4.14006 4.23684 4.27677 4.30715 Alpha virt. eigenvalues -- 4.44649 4.54438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797642 0.589158 0.369460 -0.043498 -0.027122 0.000672 2 C 0.589158 4.797689 -0.043507 0.369459 -0.033059 0.000970 3 H 0.369460 -0.043507 0.617873 -0.008152 0.001086 -0.000079 4 H -0.043498 0.369459 -0.008152 0.617843 0.000023 0.000009 5 C -0.027122 -0.033059 0.001086 0.000023 5.055301 0.373480 6 H 0.000672 0.000970 -0.000079 0.000009 0.373480 0.574328 7 H -0.004251 0.000700 0.000784 -0.000015 0.381352 -0.038592 8 C -0.033090 -0.027103 0.000023 0.001087 0.538455 -0.037924 9 H 0.000971 0.000672 0.000009 -0.000079 -0.037923 -0.008053 10 H 0.000701 -0.004252 -0.000015 0.000782 -0.034274 0.004507 11 C 0.532718 -0.044845 -0.059934 0.006700 0.135047 -0.014072 12 H -0.028633 -0.013287 0.004943 -0.000027 -0.021435 -0.003817 13 H -0.027433 0.005411 -0.006838 -0.000154 -0.008546 0.000298 14 C -0.044846 0.532684 0.006701 -0.059935 -0.021048 0.001383 15 H 0.005410 -0.027432 -0.000154 -0.006835 0.001571 -0.000044 16 H -0.013276 -0.028642 -0.000027 0.004942 -0.008327 0.000789 7 8 9 10 11 12 1 C -0.004251 -0.033090 0.000971 0.000701 0.532718 -0.028633 2 C 0.000700 -0.027103 0.000672 -0.004252 -0.044845 -0.013287 3 H 0.000784 0.000023 0.000009 -0.000015 -0.059934 0.004943 4 H -0.000015 0.001087 -0.000079 0.000782 0.006700 -0.000027 5 C 0.381352 0.538455 -0.037923 -0.034274 0.135047 -0.021435 6 H -0.038592 -0.037924 -0.008053 0.004507 -0.014072 -0.003817 7 H 0.558366 -0.034275 0.004507 -0.008091 -0.015475 0.001795 8 C -0.034275 5.055282 0.373468 0.381355 -0.021046 -0.008324 9 H 0.004507 0.373468 0.574352 -0.038595 0.001383 0.000789 10 H -0.008091 0.381355 -0.038595 0.558365 0.001285 -0.000008 11 C -0.015475 -0.021046 0.001383 0.001285 5.122663 0.369182 12 H 0.001795 -0.008324 0.000789 -0.000008 0.369182 0.570074 13 H -0.001431 0.001571 -0.000044 -0.000047 0.361269 -0.040174 14 C 0.001286 0.135078 -0.014080 -0.015472 -0.035502 0.005834 15 H -0.000047 -0.008554 0.000298 -0.001429 0.000519 -0.000094 16 H -0.000008 -0.021436 -0.003817 0.001794 0.005828 0.007050 13 14 15 16 1 C -0.027433 -0.044846 0.005410 -0.013276 2 C 0.005411 0.532684 -0.027432 -0.028642 3 H -0.006838 0.006701 -0.000154 -0.000027 4 H -0.000154 -0.059935 -0.006835 0.004942 5 C -0.008546 -0.021048 0.001571 -0.008327 6 H 0.000298 0.001383 -0.000044 0.000789 7 H -0.001431 0.001286 -0.000047 -0.000008 8 C 0.001571 0.135078 -0.008554 -0.021436 9 H -0.000044 -0.014080 0.000298 -0.003817 10 H -0.000047 -0.015472 -0.001429 0.001794 11 C 0.361269 -0.035502 0.000519 0.005828 12 H -0.040174 0.005834 -0.000094 0.007050 13 H 0.574327 0.000519 -0.000009 -0.000094 14 C 0.000519 5.122668 0.361263 0.369189 15 H -0.000009 0.361263 0.574339 -0.040178 16 H -0.000094 0.369189 -0.040178 0.570070 Mulliken charges: 1 1 C -0.074583 2 C -0.074616 3 H 0.117829 4 H 0.117849 5 C -0.294581 6 H 0.146146 7 H 0.153395 8 C -0.294565 9 H 0.146142 10 H 0.153393 11 C -0.345718 12 H 0.156133 13 H 0.141376 14 C -0.345720 15 H 0.141377 16 H 0.156143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043245 2 C 0.043233 5 C 0.004960 8 C 0.004970 11 C -0.048208 14 C -0.048200 APT charges: 1 1 C -0.506244 2 C -0.506452 3 H 0.486323 4 H 0.486490 5 C -0.855830 6 H 0.448046 7 H 0.385218 8 C -0.855885 9 H 0.447979 10 H 0.385296 11 C -0.800157 12 H 0.331695 13 H 0.510986 14 C -0.800179 15 H 0.510942 16 H 0.331773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019921 2 C -0.019962 5 C -0.022567 8 C -0.022611 11 C 0.042525 14 C 0.042535 Electronic spatial extent (au): = 581.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4784 Y= -0.0004 Z= 0.0509 Tot= 0.4811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1541 YY= -35.7503 ZZ= -36.9508 XY= -0.0026 XZ= -2.6909 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2023 YY= 2.2014 ZZ= 1.0009 XY= -0.0026 XZ= -2.6909 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8979 YYY= -0.0011 ZZZ= 0.4797 XYY= -1.1877 XXY= -0.0017 XXZ= -1.2460 XZZ= -0.9455 YZZ= 0.0001 YYZ= -1.5401 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5502 YYYY= -310.6975 ZZZZ= -106.8330 XXXY= -0.0183 XXXZ= -16.2837 YYYX= -0.0078 YYYZ= -0.0059 ZZZX= -3.0110 ZZZY= -0.0031 XXYY= -115.3661 XXZZ= -77.2173 YYZZ= -72.4049 XXYZ= 0.0000 YYXZ= -4.6867 ZZXY= 0.0007 N-N= 2.286237158489D+02 E-N=-9.993283137289D+02 KE= 2.321129914567D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.881 -0.006 132.875 -8.559 -0.005 76.634 Calling FoFJK, ICntrl= 100147 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 0.024499135 -0.010510607 -0.008704214 2 6 0.024510102 0.010534052 -0.008653515 3 1 -0.006235435 -0.003551364 0.004982092 4 1 -0.006271638 0.003546710 0.004940729 5 6 0.006612285 0.036586600 0.004364547 6 1 -0.001069329 -0.005204910 -0.009910593 7 1 -0.007777352 -0.005739862 0.007779840 8 6 0.006628366 -0.036591590 0.004376777 9 1 -0.001085196 0.005212519 -0.009915712 10 1 -0.007762009 0.005730411 0.007784611 11 6 -0.026219726 0.006293531 0.005125711 12 1 0.006192083 0.004931057 -0.007829012 13 1 0.004001977 -0.006748648 0.004186881 14 6 -0.026218936 -0.006320870 0.005122665 15 1 0.004014204 0.006749902 0.004187953 16 1 0.006181470 -0.004916932 -0.007838759 ------------------------------------------------------------------- Cartesian Forces: Max 0.036591590 RMS 0.012078651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023435717 RMS 0.005386672 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04507 0.00172 0.00573 0.01282 0.01483 Eigenvalues --- 0.01563 0.01982 0.02481 0.03135 0.03227 Eigenvalues --- 0.03396 0.03427 0.04282 0.04778 0.05275 Eigenvalues --- 0.05390 0.05455 0.05562 0.06154 0.06258 Eigenvalues --- 0.06684 0.07263 0.07612 0.11877 0.12159 Eigenvalues --- 0.13237 0.17000 0.17312 0.32773 0.32784 Eigenvalues --- 0.32808 0.32978 0.33027 0.33092 0.33433 Eigenvalues --- 0.33475 0.33711 0.33735 0.38522 0.46627 Eigenvalues --- 0.46866 0.51955 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 D13 1 0.56425 0.56425 -0.20117 0.20114 0.17903 D6 D16 D9 R8 A29 1 -0.17901 0.16397 -0.16393 -0.12286 -0.10662 RFO step: Lambda0=4.617156002D-03 Lambda=-9.24584147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04711255 RMS(Int)= 0.00056811 Iteration 2 RMS(Cart)= 0.00052917 RMS(Int)= 0.00031082 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 -0.00738 0.00000 0.01076 0.01035 2.65117 R2 2.08219 -0.00850 0.00000 -0.02055 -0.02055 2.06165 R3 2.61134 0.01713 0.00000 0.00372 0.00350 2.61484 R4 2.08215 -0.00849 0.00000 -0.02052 -0.02052 2.06164 R5 2.61136 0.01712 0.00000 0.00370 0.00348 2.61485 R6 2.07912 -0.00911 0.00000 -0.02291 -0.02291 2.05621 R7 2.07800 -0.01062 0.00000 -0.02553 -0.02553 2.05247 R8 2.61334 0.02344 0.00000 0.00699 0.00740 2.62074 R9 4.00486 0.00037 0.00000 0.19488 0.19501 4.19988 R10 2.07913 -0.00911 0.00000 -0.02292 -0.02292 2.05621 R11 2.07800 -0.01062 0.00000 -0.02552 -0.02552 2.05248 R12 4.00476 0.00037 0.00000 0.19483 0.19497 4.19974 R13 2.08015 -0.01038 0.00000 -0.02770 -0.02770 2.05245 R14 2.07660 -0.00761 0.00000 -0.01865 -0.01865 2.05795 R15 2.07661 -0.00761 0.00000 -0.01865 -0.01865 2.05795 R16 2.08016 -0.01038 0.00000 -0.02771 -0.02771 2.05245 A1 2.06633 0.00156 0.00000 -0.00328 -0.00361 2.06272 A2 2.11504 -0.00197 0.00000 0.00962 0.00947 2.12451 A3 2.08821 0.00009 0.00000 -0.01228 -0.01250 2.07572 A4 2.06644 0.00155 0.00000 -0.00334 -0.00367 2.06277 A5 2.11496 -0.00196 0.00000 0.00969 0.00954 2.12449 A6 2.08830 0.00008 0.00000 -0.01233 -0.01255 2.07575 A7 2.01197 -0.00054 0.00000 -0.00049 -0.00049 2.01148 A8 2.09413 -0.00057 0.00000 0.00373 0.00344 2.09757 A9 1.57397 0.00410 0.00000 0.00268 0.00259 1.57656 A10 2.09476 -0.00095 0.00000 0.00023 0.00044 2.09520 A11 1.58561 0.00391 0.00000 0.00049 0.00035 1.58596 A12 1.91875 -0.00294 0.00000 -0.01088 -0.01060 1.90816 A13 2.09412 -0.00057 0.00000 0.00373 0.00344 2.09756 A14 2.09476 -0.00095 0.00000 0.00022 0.00043 2.09519 A15 1.91885 -0.00294 0.00000 -0.01093 -0.01065 1.90820 A16 2.01190 -0.00053 0.00000 -0.00046 -0.00045 2.01145 A17 1.57376 0.00411 0.00000 0.00277 0.00269 1.57645 A18 1.58587 0.00391 0.00000 0.00039 0.00025 1.58612 A19 1.73389 0.00877 0.00000 0.03028 0.02973 1.76362 A20 2.11618 -0.00161 0.00000 -0.00610 -0.00548 2.11070 A21 2.09426 -0.00119 0.00000 0.00152 0.00050 2.09476 A22 1.55095 -0.00170 0.00000 -0.04539 -0.04541 1.50554 A23 1.77395 -0.00022 0.00000 0.02540 0.02555 1.79950 A24 2.00273 -0.00012 0.00000 -0.00077 -0.00046 2.00227 A25 1.73387 0.00877 0.00000 0.03029 0.02975 1.76362 A26 2.09432 -0.00119 0.00000 0.00147 0.00044 2.09476 A27 2.11621 -0.00161 0.00000 -0.00612 -0.00550 2.11071 A28 1.77382 -0.00021 0.00000 0.02551 0.02566 1.79948 A29 1.55112 -0.00171 0.00000 -0.04549 -0.04551 1.50561 A30 2.00264 -0.00011 0.00000 -0.00071 -0.00039 2.00224 D1 0.00083 -0.00001 0.00000 -0.00043 -0.00043 0.00040 D2 -2.96437 0.00207 0.00000 0.03961 0.04002 -2.92435 D3 2.96529 -0.00208 0.00000 -0.04004 -0.04046 2.92483 D4 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D5 -1.04314 0.00214 0.00000 0.01532 0.01593 -1.02722 D6 0.60405 0.00522 0.00000 -0.02112 -0.02091 0.58314 D7 -2.95137 -0.00302 0.00000 -0.03638 -0.03602 -2.98739 D8 1.91913 0.00019 0.00000 -0.02385 -0.02348 1.89565 D9 -2.71686 0.00327 0.00000 -0.06028 -0.06031 -2.77718 D10 0.01091 -0.00497 0.00000 -0.07555 -0.07543 -0.06452 D11 1.04307 -0.00213 0.00000 -0.01529 -0.01590 1.02717 D12 2.95115 0.00303 0.00000 0.03653 0.03617 2.98732 D13 -0.60432 -0.00521 0.00000 0.02126 0.02105 -0.58327 D14 -1.91995 -0.00017 0.00000 0.02431 0.02394 -1.89601 D15 -0.01187 0.00499 0.00000 0.07613 0.07601 0.06413 D16 2.71584 -0.00325 0.00000 0.06086 0.06089 2.77673 D17 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00003 D18 2.69672 -0.00537 0.00000 0.00887 0.00880 2.70552 D19 -1.78547 -0.00291 0.00000 0.00206 0.00214 -1.78333 D20 -2.69701 0.00538 0.00000 -0.00865 -0.00859 -2.70559 D21 -0.00024 0.00001 0.00000 0.00015 0.00015 -0.00010 D22 1.80075 0.00246 0.00000 -0.00667 -0.00652 1.79423 D23 1.78557 0.00291 0.00000 -0.00200 -0.00209 1.78349 D24 -1.80085 -0.00246 0.00000 0.00680 0.00665 -1.79420 D25 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D26 3.03734 -0.00096 0.00000 -0.02112 -0.02124 3.01610 D27 0.91669 0.00030 0.00000 -0.00906 -0.00904 0.90766 D28 -1.09131 0.00081 0.00000 -0.00026 0.00012 -1.09119 D29 -1.23377 -0.00138 0.00000 -0.02156 -0.02167 -1.25544 D30 2.92877 -0.00012 0.00000 -0.00949 -0.00947 2.91930 D31 0.92076 0.00039 0.00000 -0.00069 -0.00031 0.92045 D32 0.90467 -0.00142 0.00000 -0.02380 -0.02364 0.88103 D33 -1.21598 -0.00016 0.00000 -0.01174 -0.01144 -1.22742 D34 3.05919 0.00035 0.00000 -0.00294 -0.00228 3.05692 D35 -0.90492 0.00143 0.00000 0.02384 0.02368 -0.88125 D36 -3.05947 -0.00034 0.00000 0.00300 0.00233 -3.05713 D37 1.21578 0.00017 0.00000 0.01175 0.01144 1.22722 D38 -3.03753 0.00096 0.00000 0.02113 0.02125 -3.01628 D39 1.09111 -0.00081 0.00000 0.00029 -0.00010 1.09102 D40 -0.91683 -0.00030 0.00000 0.00903 0.00901 -0.90781 D41 1.23365 0.00138 0.00000 0.02153 0.02165 1.25529 D42 -0.92090 -0.00039 0.00000 0.00069 0.00030 -0.92059 D43 -2.92884 0.00012 0.00000 0.00943 0.00941 -2.91942 Item Value Threshold Converged? Maximum Force 0.023436 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.155196 0.001800 NO RMS Displacement 0.047105 0.001200 NO Predicted change in Energy=-2.360275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599983 -0.402638 0.021202 2 6 0 -1.599454 -1.805579 0.021235 3 1 0 -1.030865 0.112855 -0.753782 4 1 0 -1.029659 -2.320721 -0.753478 5 6 0 -4.434168 -0.411721 0.023923 6 1 0 -4.957952 0.135039 0.805370 7 1 0 -4.289861 0.132222 -0.905035 8 6 0 -4.433586 -1.798557 0.023820 9 1 0 -4.956935 -2.345865 0.805178 10 1 0 -4.288915 -2.342238 -0.905236 11 6 0 -2.485058 0.324672 0.797296 12 1 0 -2.811072 -0.043290 1.765774 13 1 0 -2.561034 1.403664 0.670912 14 6 0 -2.484057 -2.533502 0.797302 15 1 0 -2.559273 -3.612549 0.670930 16 1 0 -2.810339 -2.165788 1.765785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402941 0.000000 3 H 1.090976 2.145770 0.000000 4 H 2.145797 1.090972 2.433576 0.000000 5 C 2.834201 3.158868 3.530223 3.979864 0.000000 6 H 3.489982 3.957319 4.225336 4.887971 1.088098 7 H 2.894725 3.442576 3.262561 4.082746 1.086122 8 C 3.158783 2.834142 3.979532 3.530378 1.386836 9 H 3.957257 3.489864 4.887707 4.225345 2.150479 10 H 3.442483 2.894745 4.082316 3.262858 2.147400 11 C 1.383712 2.434036 2.136676 3.394288 2.222479 12 H 2.153926 2.759909 3.088961 3.834939 2.409196 13 H 2.146734 3.412616 2.457104 4.271421 2.687536 14 C 2.434030 1.383718 3.394235 2.136696 2.983789 15 H 3.412611 2.146742 4.271355 2.457128 3.765521 16 H 2.759933 2.153938 3.834966 3.088935 2.957643 6 7 8 9 10 6 H 0.000000 7 H 1.836256 0.000000 8 C 2.150483 2.147402 0.000000 9 H 2.480905 3.083947 1.088099 0.000000 10 H 3.083940 2.474460 1.086123 1.836241 0.000000 11 C 2.480168 2.488429 2.983812 3.638957 3.642104 12 H 2.358659 3.057914 2.957688 3.290794 3.821449 13 H 2.715272 2.662520 3.765554 4.451666 4.416060 14 C 3.638864 3.642109 2.222404 2.479998 2.488519 15 H 4.451534 4.416096 2.687446 2.715012 2.662639 16 H 3.290660 3.821402 2.409197 2.358615 3.058050 11 12 13 14 15 11 C 0.000000 12 H 1.086108 0.000000 13 H 1.089021 1.831643 0.000000 14 C 2.858174 2.691845 3.939946 0.000000 15 H 3.939948 3.741884 5.016213 1.089023 0.000000 16 H 2.691872 2.122498 3.741909 1.086109 1.831628 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 1.297375 0.701510 -0.292230 2 6 0 1.297442 -0.701431 -0.292191 3 1 0 1.851753 1.216810 -1.077952 4 1 0 1.852163 -1.216766 -1.077642 5 6 0 -1.536244 0.693361 -0.235364 6 1 0 -2.044823 1.240299 0.555941 7 1 0 -1.409531 1.237251 -1.166915 8 6 0 -1.536121 -0.693475 -0.235460 9 1 0 -2.044627 -1.240606 0.555760 10 1 0 -1.409404 -1.237209 -1.167104 11 6 0 0.427528 1.429116 0.500622 12 1 0 0.119954 1.061267 1.475156 13 1 0 0.349507 2.508132 0.375700 14 6 0 0.427587 -1.429058 0.500644 15 1 0 0.349615 -2.508081 0.375745 16 1 0 0.119988 -1.061231 1.475180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3490536 3.5905052 2.3233612 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5938616388 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computational\Da\2. 6-31G\semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000006 -0.008415 0.000164 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543584896 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0102 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 0.006565705 -0.002580836 -0.000735912 2 6 0.006575034 0.002585620 -0.000720068 3 1 -0.001365388 -0.000597132 0.000520588 4 1 -0.001381612 0.000597918 0.000505280 5 6 0.002970744 0.007813810 0.001848795 6 1 -0.001351458 -0.001083508 -0.001983785 7 1 -0.002378250 -0.000975056 0.000880477 8 6 0.002969475 -0.007815005 0.001854146 9 1 -0.001357034 0.001084784 -0.001985472 10 1 -0.002371342 0.000972757 0.000882132 11 6 -0.007202492 0.001211012 -0.001256353 12 1 0.001393631 0.000885678 -0.000726688 13 1 0.001369985 -0.000945260 0.001451290 14 6 -0.007200249 -0.001219021 -0.001257513 15 1 0.001374611 0.000945448 0.001453009 16 1 0.001388638 -0.000881210 -0.000729925 ------------------------------------------------------------------- Cartesian Forces: Max 0.007815005 RMS 0.002912293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005336603 RMS 0.001273197 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04223 0.00172 0.00573 0.01292 0.01482 Eigenvalues --- 0.01627 0.01982 0.02480 0.03123 0.03226 Eigenvalues --- 0.03362 0.03425 0.04190 0.04775 0.05274 Eigenvalues --- 0.05389 0.05443 0.05562 0.06153 0.06206 Eigenvalues --- 0.06566 0.07246 0.07610 0.11871 0.12141 Eigenvalues --- 0.13229 0.16855 0.17308 0.32779 0.32784 Eigenvalues --- 0.32833 0.32978 0.33026 0.33098 0.33433 Eigenvalues --- 0.33517 0.33734 0.33764 0.38357 0.46595 Eigenvalues --- 0.46858 0.51912 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D13 1 0.57128 0.57127 -0.19786 0.19780 0.17581 D6 D9 D16 R8 A29 1 -0.17579 -0.15370 0.15366 -0.11940 -0.11148 RFO step: Lambda0=4.122858819D-04 Lambda=-9.36380222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02329301 RMS(Int)= 0.00016563 Iteration 2 RMS(Cart)= 0.00015028 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65117 -0.00161 0.00000 0.00712 0.00704 2.65822 R2 2.06165 -0.00136 0.00000 -0.00356 -0.00356 2.05808 R3 2.61484 0.00427 0.00000 -0.00167 -0.00171 2.61312 R4 2.06164 -0.00136 0.00000 -0.00355 -0.00355 2.05808 R5 2.61485 0.00427 0.00000 -0.00169 -0.00173 2.61312 R6 2.05621 -0.00132 0.00000 -0.00347 -0.00347 2.05274 R7 2.05247 -0.00156 0.00000 -0.00363 -0.00363 2.04884 R8 2.62074 0.00534 0.00000 -0.00155 -0.00148 2.61927 R9 4.19988 0.00027 0.00000 0.08274 0.08276 4.28264 R10 2.05621 -0.00132 0.00000 -0.00347 -0.00347 2.05273 R11 2.05248 -0.00156 0.00000 -0.00363 -0.00363 2.04884 R12 4.19974 0.00027 0.00000 0.08290 0.08292 4.28266 R13 2.05245 -0.00137 0.00000 -0.00395 -0.00395 2.04850 R14 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05461 R15 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05460 R16 2.05245 -0.00137 0.00000 -0.00395 -0.00395 2.04850 A1 2.06272 0.00040 0.00000 -0.00464 -0.00478 2.05794 A2 2.12451 -0.00068 0.00000 0.00485 0.00483 2.12934 A3 2.07572 0.00013 0.00000 -0.00491 -0.00503 2.07068 A4 2.06277 0.00040 0.00000 -0.00469 -0.00483 2.05794 A5 2.12449 -0.00068 0.00000 0.00488 0.00485 2.12935 A6 2.07575 0.00012 0.00000 -0.00495 -0.00507 2.07068 A7 2.01148 -0.00007 0.00000 -0.00112 -0.00115 2.01033 A8 2.09757 -0.00035 0.00000 -0.00283 -0.00290 2.09467 A9 1.57656 0.00133 0.00000 0.00620 0.00620 1.58276 A10 2.09520 -0.00031 0.00000 0.00062 0.00068 2.09588 A11 1.58596 0.00122 0.00000 0.00533 0.00531 1.59128 A12 1.90816 -0.00071 0.00000 -0.00328 -0.00326 1.90490 A13 2.09756 -0.00035 0.00000 -0.00281 -0.00288 2.09468 A14 2.09519 -0.00031 0.00000 0.00063 0.00069 2.09588 A15 1.90820 -0.00071 0.00000 -0.00335 -0.00333 1.90488 A16 2.01145 -0.00007 0.00000 -0.00109 -0.00112 2.01033 A17 1.57645 0.00133 0.00000 0.00625 0.00624 1.58270 A18 1.58612 0.00122 0.00000 0.00521 0.00520 1.59132 A19 1.76362 0.00271 0.00000 0.01587 0.01570 1.77932 A20 2.11070 -0.00046 0.00000 -0.00390 -0.00376 2.10695 A21 2.09476 -0.00049 0.00000 -0.00018 -0.00061 2.09415 A22 1.50554 -0.00067 0.00000 -0.02225 -0.02222 1.48332 A23 1.79950 0.00024 0.00000 0.02077 0.02076 1.82026 A24 2.00227 -0.00006 0.00000 -0.00279 -0.00266 1.99961 A25 1.76362 0.00271 0.00000 0.01585 0.01568 1.77930 A26 2.09476 -0.00049 0.00000 -0.00018 -0.00061 2.09415 A27 2.11071 -0.00046 0.00000 -0.00390 -0.00376 2.10695 A28 1.79948 0.00024 0.00000 0.02081 0.02080 1.82028 A29 1.50561 -0.00067 0.00000 -0.02234 -0.02231 1.48329 A30 2.00224 -0.00006 0.00000 -0.00276 -0.00263 1.99961 D1 0.00040 -0.00001 0.00000 -0.00038 -0.00038 0.00001 D2 -2.92435 0.00078 0.00000 0.02549 0.02556 -2.89880 D3 2.92483 -0.00078 0.00000 -0.02593 -0.02599 2.89884 D4 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D5 -1.02722 0.00093 0.00000 0.01189 0.01203 -1.01519 D6 0.58314 0.00168 0.00000 -0.00572 -0.00568 0.57747 D7 -2.98739 -0.00106 0.00000 -0.02494 -0.02483 -3.01222 D8 1.89565 0.00018 0.00000 -0.01379 -0.01372 1.88193 D9 -2.77718 0.00093 0.00000 -0.03140 -0.03142 -2.80860 D10 -0.06452 -0.00181 0.00000 -0.05062 -0.05058 -0.11510 D11 1.02717 -0.00093 0.00000 -0.01186 -0.01199 1.01518 D12 2.98732 0.00107 0.00000 0.02501 0.02490 3.01222 D13 -0.58327 -0.00168 0.00000 0.00587 0.00583 -0.57744 D14 -1.89601 -0.00017 0.00000 0.01416 0.01409 -1.88193 D15 0.06413 0.00182 0.00000 0.05103 0.05099 0.11512 D16 2.77673 -0.00092 0.00000 0.03189 0.03191 2.80864 D17 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D18 2.70552 -0.00192 0.00000 -0.00884 -0.00884 2.69668 D19 -1.78333 -0.00102 0.00000 -0.00425 -0.00422 -1.78755 D20 -2.70559 0.00193 0.00000 0.00897 0.00897 -2.69662 D21 -0.00010 0.00000 0.00000 0.00015 0.00015 0.00005 D22 1.79423 0.00091 0.00000 0.00474 0.00477 1.79900 D23 1.78349 0.00102 0.00000 0.00419 0.00416 1.78765 D24 -1.79420 -0.00090 0.00000 -0.00463 -0.00466 -1.79887 D25 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D26 3.01610 -0.00046 0.00000 -0.01495 -0.01504 3.00107 D27 0.90766 0.00002 0.00000 -0.00742 -0.00745 0.90021 D28 -1.09119 0.00023 0.00000 -0.00023 -0.00008 -1.09127 D29 -1.25544 -0.00049 0.00000 -0.01587 -0.01594 -1.27139 D30 2.91930 0.00000 0.00000 -0.00835 -0.00836 2.91094 D31 0.92045 0.00020 0.00000 -0.00116 -0.00098 0.91947 D32 0.88103 -0.00048 0.00000 -0.01372 -0.01373 0.86729 D33 -1.22742 0.00001 0.00000 -0.00620 -0.00615 -1.23357 D34 3.05692 0.00022 0.00000 0.00099 0.00123 3.05815 D35 -0.88125 0.00048 0.00000 0.01379 0.01380 -0.86744 D36 -3.05713 -0.00021 0.00000 -0.00093 -0.00117 -3.05830 D37 1.22722 -0.00001 0.00000 0.00624 0.00619 1.23341 D38 -3.01628 0.00046 0.00000 0.01499 0.01508 -3.00120 D39 1.09102 -0.00023 0.00000 0.00027 0.00011 1.09113 D40 -0.90781 -0.00002 0.00000 0.00744 0.00747 -0.90034 D41 1.25529 0.00049 0.00000 0.01589 0.01596 1.27125 D42 -0.92059 -0.00020 0.00000 0.00117 0.00099 -0.91961 D43 -2.91942 0.00000 0.00000 0.00834 0.00835 -2.91108 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.078645 0.001800 NO RMS Displacement 0.023257 0.001200 NO Predicted change in Energy=-2.694463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575114 -0.400763 0.033566 2 6 0 -1.574590 -1.807432 0.033592 3 1 0 -1.014092 0.109244 -0.748269 4 1 0 -1.013179 -2.317047 -0.748220 5 6 0 -4.463942 -0.412129 0.019595 6 1 0 -4.984996 0.131017 0.802831 7 1 0 -4.331478 0.131469 -0.909085 8 6 0 -4.463412 -1.798184 0.019516 9 1 0 -4.984051 -2.341829 0.802680 10 1 0 -4.330488 -2.341578 -0.909217 11 6 0 -2.468159 0.331742 0.793868 12 1 0 -2.810715 -0.037044 1.753946 13 1 0 -2.521381 1.411624 0.679255 14 6 0 -2.467107 -2.540578 0.793891 15 1 0 -2.519518 -3.620503 0.679314 16 1 0 -2.809989 -2.172007 1.753932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406669 0.000000 3 H 1.089091 2.144553 0.000000 4 H 2.144552 1.089091 2.426291 0.000000 5 C 2.888884 3.208648 3.572521 4.015722 0.000000 6 H 3.535796 3.997522 4.263152 4.916718 1.086262 7 H 2.961318 3.499772 3.321356 4.127010 1.084200 8 C 3.208621 2.888871 4.015667 3.572499 1.386056 9 H 3.997515 3.535746 4.916683 4.263066 2.146504 10 H 3.499669 2.961279 4.126852 3.321304 2.145524 11 C 1.382806 2.439785 2.131198 3.392799 2.266273 12 H 2.149118 2.760778 3.083883 3.832803 2.425247 13 H 2.144081 3.416960 2.450702 4.267944 2.744954 14 C 2.439785 1.382803 3.392796 2.131192 3.019468 15 H 3.416959 2.144078 4.267940 2.450695 3.809158 16 H 2.760776 2.149116 3.832801 3.083882 2.973325 6 7 8 9 10 6 H 0.000000 7 H 1.832414 0.000000 8 C 2.146497 2.145522 0.000000 9 H 2.472847 3.077855 1.086260 0.000000 10 H 3.077859 2.473047 1.084200 1.832412 0.000000 11 C 2.524845 2.532216 3.019477 3.671209 3.676331 12 H 2.379152 3.071294 2.973428 3.307617 3.835756 13 H 2.779321 2.727283 3.809148 4.490923 4.458995 14 C 3.671140 3.676389 2.266284 2.524794 2.532265 15 H 4.490851 4.459092 2.744978 2.779236 2.727396 16 H 3.307442 3.835699 2.425233 2.379131 3.071324 11 12 13 14 15 11 C 0.000000 12 H 1.084019 0.000000 13 H 1.087250 1.826832 0.000000 14 C 2.872320 2.703230 3.954237 0.000000 15 H 3.954238 3.752440 5.032127 1.087250 0.000000 16 H 2.703208 2.134963 3.752418 1.084017 1.826833 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 1.317709 0.703351 -0.291233 2 6 0 1.317740 -0.703318 -0.291203 3 1 0 1.857886 1.213158 -1.087741 4 1 0 1.857948 -1.213133 -1.087685 5 6 0 -1.570470 0.693001 -0.228251 6 1 0 -2.070286 1.236333 0.568580 7 1 0 -1.462598 1.236548 -1.160136 8 6 0 -1.570429 -0.693054 -0.228327 9 1 0 -2.070213 -1.236514 0.568435 10 1 0 -1.462481 -1.236498 -1.160263 11 6 0 0.445491 1.436173 0.492578 12 1 0 0.128500 1.067510 1.461444 13 1 0 0.389614 2.516073 0.379409 14 6 0 0.445534 -1.436148 0.492609 15 1 0 0.389710 -2.516054 0.379482 16 1 0 0.128475 -1.067453 1.461438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383922 3.4790133 2.2667820 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2385985848 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computational\Da\2. 6-31G\semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003105 0.000010 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880979 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0102 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 0.000613888 -0.000329455 -0.000247523 2 6 0.000614261 0.000331021 -0.000251042 3 1 0.000158293 0.000013324 0.000111587 4 1 0.000158690 -0.000013177 0.000111589 5 6 0.000300624 0.000614176 0.000293076 6 1 -0.000274975 -0.000058473 -0.000136323 7 1 -0.000312817 -0.000076138 -0.000026930 8 6 0.000302437 -0.000614605 0.000295358 9 1 -0.000276386 0.000058852 -0.000136326 10 1 -0.000312546 0.000075782 -0.000027179 11 6 -0.000663830 0.000110046 -0.000294151 12 1 0.000121523 0.000096416 0.000092154 13 1 0.000056961 0.000050391 0.000208110 14 6 -0.000665141 -0.000110758 -0.000294005 15 1 0.000056790 -0.000050620 0.000208095 16 1 0.000122228 -0.000096783 0.000093510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665141 RMS 0.000286167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696358 RMS 0.000184845 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03935 0.00172 0.00573 0.01301 0.01482 Eigenvalues --- 0.01809 0.01982 0.02480 0.03079 0.03224 Eigenvalues --- 0.03288 0.03423 0.04061 0.04772 0.05274 Eigenvalues --- 0.05388 0.05417 0.05563 0.06090 0.06153 Eigenvalues --- 0.06479 0.07235 0.07608 0.11862 0.12120 Eigenvalues --- 0.13215 0.16690 0.17303 0.32777 0.32784 Eigenvalues --- 0.32833 0.32978 0.33026 0.33099 0.33433 Eigenvalues --- 0.33510 0.33734 0.33754 0.38208 0.46546 Eigenvalues --- 0.46848 0.51872 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 D6 1 -0.57579 -0.57571 0.19671 -0.19664 0.17266 D13 D9 D16 R8 A22 1 -0.17262 0.13836 -0.13812 0.11653 0.11549 RFO step: Lambda0=3.005255257D-06 Lambda=-2.90109467D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518367 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65822 -0.00009 0.00000 0.00090 0.00090 2.65912 R2 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R3 2.61312 0.00069 0.00000 0.00040 0.00040 2.61352 R4 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R5 2.61312 0.00070 0.00000 0.00041 0.00041 2.61352 R6 2.05274 0.00000 0.00000 0.00004 0.00004 2.05278 R7 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R8 2.61927 0.00051 0.00000 -0.00009 -0.00009 2.61918 R9 4.28264 0.00022 0.00000 0.01037 0.01037 4.29301 R10 2.05273 0.00001 0.00000 0.00004 0.00004 2.05278 R11 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R12 4.28266 0.00022 0.00000 0.01034 0.01034 4.29299 R13 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R14 2.05461 0.00003 0.00000 0.00010 0.00010 2.05471 R15 2.05460 0.00003 0.00000 0.00010 0.00010 2.05471 R16 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 A1 2.05794 0.00005 0.00000 -0.00023 -0.00024 2.05771 A2 2.12934 -0.00017 0.00000 0.00063 0.00063 2.12997 A3 2.07068 0.00012 0.00000 0.00040 0.00039 2.07108 A4 2.05794 0.00005 0.00000 -0.00023 -0.00024 2.05771 A5 2.12935 -0.00017 0.00000 0.00062 0.00062 2.12996 A6 2.07068 0.00012 0.00000 0.00040 0.00040 2.07108 A7 2.01033 0.00000 0.00000 -0.00032 -0.00032 2.01001 A8 2.09467 -0.00006 0.00000 -0.00071 -0.00071 2.09396 A9 1.58276 0.00018 0.00000 0.00168 0.00168 1.58443 A10 2.09588 -0.00004 0.00000 -0.00034 -0.00034 2.09554 A11 1.59128 0.00018 0.00000 0.00193 0.00193 1.59320 A12 1.90490 -0.00009 0.00000 -0.00033 -0.00033 1.90456 A13 2.09468 -0.00006 0.00000 -0.00072 -0.00072 2.09396 A14 2.09588 -0.00004 0.00000 -0.00035 -0.00035 2.09554 A15 1.90488 -0.00009 0.00000 -0.00031 -0.00031 1.90456 A16 2.01033 0.00000 0.00000 -0.00031 -0.00032 2.01001 A17 1.58270 0.00018 0.00000 0.00172 0.00172 1.58442 A18 1.59132 0.00018 0.00000 0.00191 0.00191 1.59323 A19 1.77932 0.00052 0.00000 0.00428 0.00428 1.78360 A20 2.10695 -0.00004 0.00000 -0.00085 -0.00085 2.10610 A21 2.09415 -0.00006 0.00000 0.00051 0.00050 2.09464 A22 1.48332 -0.00023 0.00000 -0.00451 -0.00450 1.47881 A23 1.82026 -0.00001 0.00000 0.00324 0.00323 1.82349 A24 1.99961 -0.00003 0.00000 -0.00128 -0.00128 1.99833 A25 1.77930 0.00052 0.00000 0.00430 0.00429 1.78360 A26 2.09415 -0.00006 0.00000 0.00051 0.00049 2.09464 A27 2.10695 -0.00004 0.00000 -0.00086 -0.00086 2.10609 A28 1.82028 -0.00001 0.00000 0.00323 0.00322 1.82350 A29 1.48329 -0.00023 0.00000 -0.00448 -0.00448 1.47882 A30 1.99961 -0.00003 0.00000 -0.00128 -0.00128 1.99833 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -2.89880 0.00000 0.00000 -0.00381 -0.00380 -2.90260 D3 2.89884 0.00000 0.00000 0.00376 0.00376 2.90260 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -1.01519 0.00022 0.00000 0.00369 0.00370 -1.01149 D6 0.57747 0.00025 0.00000 0.00073 0.00073 0.57820 D7 -3.01222 -0.00012 0.00000 -0.00375 -0.00375 -3.01597 D8 1.88193 0.00021 0.00000 0.00742 0.00742 1.88936 D9 -2.80860 0.00024 0.00000 0.00446 0.00446 -2.80414 D10 -0.11510 -0.00013 0.00000 -0.00002 -0.00002 -0.11512 D11 1.01518 -0.00022 0.00000 -0.00368 -0.00369 1.01149 D12 3.01222 0.00012 0.00000 0.00376 0.00376 3.01599 D13 -0.57744 -0.00025 0.00000 -0.00076 -0.00076 -0.57820 D14 -1.88193 -0.00021 0.00000 -0.00741 -0.00741 -1.88934 D15 0.11512 0.00013 0.00000 0.00004 0.00004 0.11516 D16 2.80864 -0.00024 0.00000 -0.00448 -0.00448 2.80416 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.69668 -0.00027 0.00000 -0.00361 -0.00361 2.69306 D19 -1.78755 -0.00013 0.00000 -0.00160 -0.00160 -1.78915 D20 -2.69662 0.00027 0.00000 0.00356 0.00356 -2.69306 D21 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D22 1.79900 0.00014 0.00000 0.00197 0.00197 1.80097 D23 1.78765 0.00013 0.00000 0.00153 0.00153 1.78918 D24 -1.79887 -0.00014 0.00000 -0.00208 -0.00208 -1.80094 D25 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00002 D26 3.00107 -0.00009 0.00000 -0.00338 -0.00339 2.99768 D27 0.90021 -0.00001 0.00000 -0.00173 -0.00173 0.89848 D28 -1.09127 0.00008 0.00000 0.00062 0.00062 -1.09064 D29 -1.27139 -0.00008 0.00000 -0.00360 -0.00361 -1.27499 D30 2.91094 0.00000 0.00000 -0.00195 -0.00195 2.90899 D31 0.91947 0.00009 0.00000 0.00039 0.00040 0.91987 D32 0.86729 -0.00007 0.00000 -0.00324 -0.00324 0.86405 D33 -1.23357 0.00000 0.00000 -0.00158 -0.00158 -1.23515 D34 3.05815 0.00009 0.00000 0.00076 0.00077 3.05891 D35 -0.86744 0.00007 0.00000 0.00334 0.00335 -0.86410 D36 -3.05830 -0.00009 0.00000 -0.00065 -0.00066 -3.05896 D37 1.23341 0.00000 0.00000 0.00169 0.00169 1.23510 D38 -3.00120 0.00009 0.00000 0.00348 0.00348 -2.99772 D39 1.09113 -0.00008 0.00000 -0.00052 -0.00052 1.09060 D40 -0.90034 0.00001 0.00000 0.00182 0.00182 -0.89852 D41 1.27125 0.00008 0.00000 0.00370 0.00370 1.27495 D42 -0.91961 -0.00009 0.00000 -0.00030 -0.00030 -0.91991 D43 -2.91108 0.00000 0.00000 0.00205 0.00205 -2.90903 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018671 0.001800 NO RMS Displacement 0.005182 0.001200 NO Predicted change in Energy=-1.301387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570989 -0.400518 0.033880 2 6 0 -1.570466 -1.807661 0.033878 3 1 0 -1.004336 0.109281 -0.744034 4 1 0 -1.003443 -2.317037 -0.744044 5 6 0 -4.469340 -0.412158 0.020348 6 1 0 -4.989653 0.130363 0.804539 7 1 0 -4.341299 0.131077 -0.909146 8 6 0 -4.468818 -1.798166 0.020321 9 1 0 -4.988725 -2.341109 0.804489 10 1 0 -4.340369 -2.341265 -0.909196 11 6 0 -2.466352 0.332819 0.791032 12 1 0 -2.811266 -0.035886 1.750343 13 1 0 -2.516621 1.413137 0.678715 14 6 0 -2.465294 -2.541658 0.791023 15 1 0 -2.514756 -3.622014 0.678714 16 1 0 -2.810485 -2.173204 1.750331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407144 0.000000 3 H 1.089101 2.144836 0.000000 4 H 2.144835 1.089101 2.426318 0.000000 5 C 2.898406 3.217310 3.586423 4.028064 0.000000 6 H 3.544435 4.005084 4.275661 4.927245 1.086282 7 H 2.974309 3.510772 3.341117 4.142680 1.084185 8 C 3.217300 2.898399 4.028056 3.586405 1.386009 9 H 4.005079 3.544419 4.927240 4.275629 2.146041 10 H 3.510749 2.974304 4.142653 3.341097 2.145261 11 C 1.383018 2.440810 2.131640 3.393862 2.271762 12 H 2.148834 2.761345 3.083503 3.833254 2.425629 13 H 2.144615 3.418269 2.451787 4.269443 2.752864 14 C 2.440806 1.383017 3.393860 2.131641 3.024056 15 H 3.418267 2.144615 4.269444 2.451790 3.815367 16 H 2.761335 2.148832 3.833246 3.083504 2.974210 6 7 8 9 10 6 H 0.000000 7 H 1.832233 0.000000 8 C 2.146041 2.145262 0.000000 9 H 2.471473 3.076916 1.086283 0.000000 10 H 3.076915 2.472342 1.084186 1.832234 0.000000 11 C 2.531446 2.539041 3.024064 3.675927 3.681500 12 H 2.380663 3.072745 2.974237 3.309082 3.837457 13 H 2.788768 2.737596 3.815367 4.496830 4.465765 14 C 3.675904 3.681506 2.271755 2.531424 2.539056 15 H 4.496808 4.465787 2.752864 2.788738 2.737634 16 H 3.309036 3.837437 2.425625 2.380660 3.072763 11 12 13 14 15 11 C 0.000000 12 H 1.084061 0.000000 13 H 1.087303 1.826163 0.000000 14 C 2.874478 2.705344 3.956723 0.000000 15 H 3.956724 3.754547 5.035152 1.087303 0.000000 16 H 2.705334 2.137318 3.754538 1.084061 1.826163 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 1.321833 0.703568 -0.290266 2 6 0 1.321833 -0.703576 -0.290259 3 1 0 1.867979 1.213152 -1.082850 4 1 0 1.867971 -1.213167 -1.082844 5 6 0 -1.575872 0.693004 -0.227418 6 1 0 -2.075139 1.235723 0.570202 7 1 0 -1.472168 1.236185 -1.159972 8 6 0 -1.575866 -0.693004 -0.227436 9 1 0 -2.075130 -1.235749 0.570168 10 1 0 -1.472156 -1.236157 -1.160007 11 6 0 0.447004 1.437242 0.490205 12 1 0 0.127353 1.068671 1.458278 13 1 0 0.394195 2.517577 0.379235 14 6 0 0.446995 -1.437236 0.490215 15 1 0 0.394190 -2.517574 0.379265 16 1 0 0.127340 -1.068647 1.458280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390912 3.4607937 2.2568880 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0071621434 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computational\Da\2. 6-31G\semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000049 0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543895988 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0103 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 0.000082626 -0.000051012 -0.000034476 2 6 0.000081440 0.000052135 -0.000035308 3 1 0.000028513 0.000013254 0.000033401 4 1 0.000029047 -0.000013392 0.000033975 5 6 0.000003766 0.000037493 0.000056690 6 1 -0.000022482 0.000007111 -0.000015502 7 1 -0.000029711 -0.000013234 -0.000006834 8 6 0.000003492 -0.000037531 0.000057145 9 1 -0.000022883 -0.000006977 -0.000015885 10 1 -0.000029220 0.000012949 -0.000006420 11 6 -0.000051408 -0.000019258 -0.000038533 12 1 0.000007439 0.000009906 -0.000011032 13 1 -0.000018283 0.000002802 0.000016100 14 6 -0.000051162 0.000018727 -0.000038146 15 1 -0.000018790 -0.000002718 0.000015856 16 1 0.000007615 -0.000010256 -0.000011030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082626 RMS 0.000032048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128447 RMS 0.000031625 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03893 0.00172 0.00573 0.01303 0.01482 Eigenvalues --- 0.01768 0.01982 0.02480 0.03075 0.03223 Eigenvalues --- 0.03259 0.03423 0.04021 0.04771 0.05274 Eigenvalues --- 0.05323 0.05387 0.05543 0.05912 0.06152 Eigenvalues --- 0.06457 0.07247 0.07608 0.11863 0.12096 Eigenvalues --- 0.13216 0.16271 0.17302 0.32772 0.32784 Eigenvalues --- 0.32831 0.32978 0.33026 0.33098 0.33433 Eigenvalues --- 0.33511 0.33734 0.33751 0.38097 0.46497 Eigenvalues --- 0.46846 0.51877 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.57225 0.57218 0.20169 -0.20160 -0.17203 D13 D9 D16 A22 A29 1 0.17203 -0.14091 0.14062 -0.11630 -0.11626 RFO step: Lambda0=1.668139278D-08 Lambda=-1.04320226D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106867 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65912 -0.00004 0.00000 0.00005 0.00005 2.65917 R2 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R3 2.61352 0.00007 0.00000 0.00008 0.00008 2.61360 R4 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R5 2.61352 0.00007 0.00000 0.00007 0.00007 2.61360 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R8 2.61918 0.00003 0.00000 -0.00004 -0.00004 2.61914 R9 4.29301 0.00003 0.00000 0.00098 0.00098 4.29398 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 -0.00001 0.00000 0.00001 0.00001 2.04882 R12 4.29299 0.00003 0.00000 0.00101 0.00101 4.29400 R13 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R14 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R15 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R16 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 A1 2.05771 0.00003 0.00000 0.00021 0.00021 2.05791 A2 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A3 2.07108 0.00002 0.00000 0.00006 0.00006 2.07113 A4 2.05771 0.00003 0.00000 0.00021 0.00021 2.05791 A5 2.12996 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A6 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 A7 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A8 2.09396 0.00000 0.00000 0.00014 0.00014 2.09410 A9 1.58443 0.00002 0.00000 0.00008 0.00008 1.58451 A10 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A11 1.59320 0.00003 0.00000 0.00037 0.00037 1.59357 A12 1.90456 -0.00003 0.00000 -0.00009 -0.00009 1.90447 A13 2.09396 0.00000 0.00000 0.00014 0.00014 2.09410 A14 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A15 1.90456 -0.00003 0.00000 -0.00009 -0.00009 1.90447 A16 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A17 1.58442 0.00002 0.00000 0.00009 0.00009 1.58450 A18 1.59323 0.00003 0.00000 0.00034 0.00034 1.59357 A19 1.78360 0.00013 0.00000 0.00123 0.00123 1.78483 A20 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A21 2.09464 -0.00002 0.00000 0.00016 0.00016 2.09480 A22 1.47881 -0.00007 0.00000 -0.00106 -0.00106 1.47775 A23 1.82349 -0.00003 0.00000 0.00008 0.00008 1.82358 A24 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A25 1.78360 0.00013 0.00000 0.00123 0.00123 1.78483 A26 2.09464 -0.00002 0.00000 0.00016 0.00016 2.09481 A27 2.10609 0.00000 0.00000 -0.00015 -0.00015 2.10594 A28 1.82350 -0.00003 0.00000 0.00008 0.00007 1.82358 A29 1.47882 -0.00007 0.00000 -0.00107 -0.00107 1.47775 A30 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.90260 0.00000 0.00000 -0.00098 -0.00098 -2.90358 D3 2.90260 0.00000 0.00000 0.00097 0.00097 2.90357 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -1.01149 0.00005 0.00000 0.00091 0.00091 -1.01058 D6 0.57820 0.00004 0.00000 0.00035 0.00035 0.57855 D7 -3.01597 0.00000 0.00000 -0.00018 -0.00018 -3.01616 D8 1.88936 0.00004 0.00000 0.00190 0.00190 1.89126 D9 -2.80414 0.00004 0.00000 0.00134 0.00134 -2.80280 D10 -0.11512 0.00000 0.00000 0.00081 0.00081 -0.11432 D11 1.01149 -0.00005 0.00000 -0.00091 -0.00091 1.01058 D12 3.01599 0.00000 0.00000 0.00017 0.00017 3.01616 D13 -0.57820 -0.00004 0.00000 -0.00035 -0.00035 -0.57854 D14 -1.88934 -0.00004 0.00000 -0.00193 -0.00193 -1.89126 D15 0.11516 0.00000 0.00000 -0.00084 -0.00084 0.11431 D16 2.80416 -0.00004 0.00000 -0.00136 -0.00136 2.80280 D17 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 2.69306 -0.00002 0.00000 -0.00040 -0.00040 2.69266 D19 -1.78915 -0.00001 0.00000 -0.00013 -0.00013 -1.78929 D20 -2.69306 0.00002 0.00000 0.00038 0.00038 -2.69268 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.80097 0.00001 0.00000 0.00027 0.00027 1.80124 D23 1.78918 0.00001 0.00000 0.00009 0.00009 1.78927 D24 -1.80094 -0.00001 0.00000 -0.00030 -0.00030 -1.80124 D25 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D26 2.99768 -0.00001 0.00000 -0.00047 -0.00047 2.99721 D27 0.89848 0.00000 0.00000 -0.00012 -0.00012 0.89835 D28 -1.09064 0.00002 0.00000 0.00033 0.00033 -1.09031 D29 -1.27499 -0.00001 0.00000 -0.00054 -0.00054 -1.27553 D30 2.90899 0.00000 0.00000 -0.00019 -0.00019 2.90880 D31 0.91987 0.00002 0.00000 0.00026 0.00026 0.92013 D32 0.86405 -0.00001 0.00000 -0.00064 -0.00064 0.86342 D33 -1.23515 0.00000 0.00000 -0.00029 -0.00029 -1.23544 D34 3.05891 0.00002 0.00000 0.00017 0.00017 3.05908 D35 -0.86410 0.00001 0.00000 0.00069 0.00069 -0.86341 D36 -3.05896 -0.00002 0.00000 -0.00011 -0.00011 -3.05907 D37 1.23510 0.00000 0.00000 0.00034 0.00034 1.23545 D38 -2.99772 0.00001 0.00000 0.00052 0.00052 -2.99720 D39 1.09060 -0.00002 0.00000 -0.00028 -0.00028 1.09032 D40 -0.89852 0.00000 0.00000 0.00018 0.00018 -0.89834 D41 1.27495 0.00001 0.00000 0.00059 0.00059 1.27554 D42 -0.91991 -0.00002 0.00000 -0.00021 -0.00021 -0.92012 D43 -2.90903 0.00000 0.00000 0.00024 0.00024 -2.90879 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004294 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-5.132692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570107 -0.400500 0.033859 2 6 0 -1.569584 -1.807671 0.033850 3 1 0 -1.002072 0.109497 -0.742901 4 1 0 -1.001171 -2.317235 -0.742919 5 6 0 -4.470248 -0.412165 0.020742 6 1 0 -4.990065 0.130505 0.805159 7 1 0 -4.343091 0.130858 -0.909003 8 6 0 -4.469739 -1.798153 0.020736 9 1 0 -4.989146 -2.341213 0.805153 10 1 0 -4.342182 -2.341076 -0.909012 11 6 0 -2.466215 0.332779 0.790260 12 1 0 -2.811617 -0.035966 1.749345 13 1 0 -2.516441 1.413128 0.678193 14 6 0 -2.465143 -2.541626 0.790243 15 1 0 -2.514570 -3.622010 0.678160 16 1 0 -2.810821 -2.173150 1.749332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407171 0.000000 3 H 1.089091 2.144981 0.000000 4 H 2.144981 1.089091 2.426732 0.000000 5 C 2.900194 3.218922 3.589364 4.030752 0.000000 6 H 3.545840 4.006386 4.277970 4.929427 1.086283 7 H 2.976704 3.512720 3.345214 4.145982 1.084190 8 C 3.218923 2.900199 4.030754 3.589369 1.385988 9 H 4.006381 3.545840 4.929423 4.277972 2.146109 10 H 3.512725 2.976710 4.145990 3.345221 2.145120 11 C 1.383058 2.440825 2.131702 3.394048 2.272279 12 H 2.148749 2.761251 3.083327 3.833181 2.425006 13 H 2.144751 3.418371 2.451994 4.269802 2.753416 14 C 2.440825 1.383057 3.394048 2.131701 3.024431 15 H 3.418371 2.144752 4.269802 2.451995 3.815755 16 H 2.761250 2.148749 3.833181 3.083327 2.973683 6 7 8 9 10 6 H 0.000000 7 H 1.832192 0.000000 8 C 2.146108 2.145119 0.000000 9 H 2.471718 3.076825 1.086283 0.000000 10 H 3.076824 2.471934 1.084190 1.832192 0.000000 11 C 2.531987 2.539868 3.024425 3.676362 3.681885 12 H 2.380092 3.072467 2.973677 3.308670 3.837059 13 H 2.789276 2.738624 3.815750 4.497273 4.466161 14 C 3.676376 3.681887 2.272289 2.531991 2.539874 15 H 4.497285 4.466161 2.753425 2.789283 2.738626 16 H 3.308684 3.837062 2.425010 2.380088 3.072467 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.087306 1.826025 0.000000 14 C 2.874405 2.705227 3.956674 0.000000 15 H 3.956673 3.754382 5.035138 1.087306 0.000000 16 H 2.705227 2.137184 3.754382 1.084029 1.826025 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 1.322761 0.703596 -0.289882 2 6 0 1.322772 -0.703575 -0.289884 3 1 0 1.870519 1.213382 -1.081208 4 1 0 1.870538 -1.213350 -1.081212 5 6 0 -1.576739 0.692984 -0.227319 6 1 0 -2.075714 1.235847 0.570387 7 1 0 -1.473689 1.235955 -1.160073 8 6 0 -1.576733 -0.693004 -0.227317 9 1 0 -2.075692 -1.235871 0.570394 10 1 0 -1.473677 -1.235978 -1.160069 11 6 0 0.446962 1.437204 0.489633 12 1 0 0.126569 1.068590 1.457410 13 1 0 0.394221 2.517571 0.378899 14 6 0 0.446989 -1.437201 0.489631 15 1 0 0.394263 -2.517568 0.378893 16 1 0 0.126589 -1.068594 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403606 3.4578338 2.2553292 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9782024145 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computational\Da\2. 6-31G\semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000067 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896545 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0103 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 0.000010731 0.000000567 0.000004124 2 6 0.000011105 -0.000000387 0.000003966 3 1 0.000001104 0.000001426 -0.000000057 4 1 0.000001131 -0.000001387 0.000000010 5 6 -0.000000900 0.000002122 0.000005765 6 1 0.000000889 0.000002537 0.000001075 7 1 0.000002197 -0.000001312 -0.000001586 8 6 -0.000000498 -0.000002125 0.000006047 9 1 0.000000497 -0.000002483 0.000000997 10 1 0.000002399 0.000001235 -0.000001662 11 6 -0.000003552 -0.000007739 -0.000006870 12 1 -0.000004292 -0.000004358 0.000000021 13 1 -0.000006222 0.000000944 -0.000002493 14 6 -0.000004199 0.000007484 -0.000006971 15 1 -0.000006087 -0.000000974 -0.000002488 16 1 -0.000004301 0.000004449 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011105 RMS 0.000004084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018284 RMS 0.000004346 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04128 0.00172 0.00573 0.01339 0.01482 Eigenvalues --- 0.01807 0.01982 0.02480 0.03118 0.03223 Eigenvalues --- 0.03282 0.03423 0.04051 0.04771 0.05237 Eigenvalues --- 0.05274 0.05387 0.05518 0.05838 0.06152 Eigenvalues --- 0.06474 0.07219 0.07608 0.11864 0.12093 Eigenvalues --- 0.13217 0.16060 0.17302 0.32775 0.32784 Eigenvalues --- 0.32834 0.32978 0.33026 0.33098 0.33433 Eigenvalues --- 0.33516 0.33734 0.33763 0.38113 0.46484 Eigenvalues --- 0.46845 0.51872 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 0.57120 0.57102 0.20125 -0.20114 -0.17311 D13 D9 D16 R8 A22 1 0.17307 -0.14934 0.14916 -0.11688 -0.11444 RFO step: Lambda0=1.000415507D-09 Lambda=-1.60290375D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010527 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65917 0.00000 0.00000 0.00002 0.00002 2.65919 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R4 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R8 2.61914 0.00000 0.00000 -0.00002 -0.00002 2.61911 R9 4.29398 -0.00001 0.00000 0.00005 0.00005 4.29403 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R12 4.29400 -0.00001 0.00000 0.00002 0.00002 4.29403 R13 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R14 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R15 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R16 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A1 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A2 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12987 A3 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A4 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A5 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12987 A6 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A7 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 A8 2.09410 0.00000 0.00000 0.00005 0.00005 2.09415 A9 1.58451 0.00000 0.00000 -0.00007 -0.00007 1.58444 A10 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A11 1.59357 0.00000 0.00000 -0.00001 -0.00001 1.59356 A12 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A13 2.09410 0.00000 0.00000 0.00005 0.00005 2.09415 A14 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A15 1.90447 0.00000 0.00000 -0.00001 -0.00001 1.90445 A16 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 A17 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58445 A18 1.59357 0.00000 0.00000 -0.00001 -0.00001 1.59356 A19 1.78483 0.00002 0.00000 0.00015 0.00015 1.78498 A20 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A21 2.09480 0.00000 0.00000 0.00004 0.00004 2.09485 A22 1.47775 -0.00001 0.00000 -0.00015 -0.00015 1.47760 A23 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82346 A24 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A25 1.78483 0.00002 0.00000 0.00016 0.00016 1.78498 A26 2.09481 0.00000 0.00000 0.00004 0.00004 2.09484 A27 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A28 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82347 A29 1.47775 -0.00001 0.00000 -0.00014 -0.00014 1.47760 A30 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90358 0.00000 0.00000 0.00000 0.00000 -2.90358 D3 2.90357 0.00000 0.00000 0.00001 0.00001 2.90358 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -1.01058 0.00001 0.00000 0.00009 0.00009 -1.01049 D6 0.57855 0.00000 0.00000 0.00000 0.00000 0.57855 D7 -3.01616 0.00000 0.00000 0.00010 0.00010 -3.01605 D8 1.89126 0.00000 0.00000 0.00010 0.00010 1.89136 D9 -2.80280 0.00000 0.00000 0.00001 0.00001 -2.80279 D10 -0.11432 0.00000 0.00000 0.00011 0.00011 -0.11421 D11 1.01058 -0.00001 0.00000 -0.00009 -0.00009 1.01048 D12 3.01616 0.00000 0.00000 -0.00010 -0.00010 3.01606 D13 -0.57854 0.00000 0.00000 -0.00002 -0.00002 -0.57856 D14 -1.89126 0.00000 0.00000 -0.00010 -0.00010 -1.89136 D15 0.11431 0.00000 0.00000 -0.00010 -0.00010 0.11421 D16 2.80280 0.00000 0.00000 -0.00002 -0.00002 2.80279 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.69266 0.00000 0.00000 0.00011 0.00011 2.69277 D19 -1.78929 0.00000 0.00000 0.00007 0.00007 -1.78921 D20 -2.69268 0.00000 0.00000 -0.00010 -0.00010 -2.69277 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.80124 0.00000 0.00000 -0.00004 -0.00004 1.80120 D23 1.78927 0.00000 0.00000 -0.00006 -0.00006 1.78921 D24 -1.80124 0.00000 0.00000 0.00004 0.00004 -1.80120 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.99721 0.00000 0.00000 -0.00003 -0.00003 2.99718 D27 0.89835 0.00000 0.00000 0.00001 0.00001 0.89836 D28 -1.09031 0.00000 0.00000 0.00004 0.00004 -1.09028 D29 -1.27553 0.00000 0.00000 -0.00002 -0.00002 -1.27555 D30 2.90880 0.00000 0.00000 0.00002 0.00002 2.90882 D31 0.92013 0.00000 0.00000 0.00005 0.00005 0.92018 D32 0.86342 0.00000 0.00000 -0.00005 -0.00005 0.86336 D33 -1.23544 0.00000 0.00000 -0.00001 -0.00001 -1.23545 D34 3.05908 0.00000 0.00000 0.00001 0.00001 3.05909 D35 -0.86341 0.00000 0.00000 0.00005 0.00005 -0.86336 D36 -3.05907 0.00000 0.00000 -0.00002 -0.00002 -3.05909 D37 1.23545 0.00000 0.00000 0.00001 0.00001 1.23546 D38 -2.99720 0.00000 0.00000 0.00003 0.00003 -2.99717 D39 1.09032 0.00000 0.00000 -0.00004 -0.00004 1.09028 D40 -0.89834 0.00000 0.00000 -0.00001 -0.00001 -0.89836 D41 1.27554 0.00000 0.00000 0.00002 0.00002 1.27556 D42 -0.92012 0.00000 0.00000 -0.00005 -0.00005 -0.92017 D43 -2.90879 0.00000 0.00000 -0.00002 -0.00002 -2.90881 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.514321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.386 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2723 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2723 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0873 -DE/DX = 0.0 ! ! R16 R(14,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9097 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0346 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.6672 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9097 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.0346 -DE/DX = 0.0 ! ! A6 A(4,2,14) 118.6672 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1607 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9831 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.7857 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0535 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.305 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1181 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9832 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0536 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.118 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1607 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.7854 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.3048 -DE/DX = 0.0 ! ! A19 A(1,11,5) 102.2632 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.6614 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.0235 -DE/DX = 0.0 ! ! A22 A(5,11,12) 84.6689 -DE/DX = 0.0 ! ! A23 A(5,11,13) 104.4833 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.485 -DE/DX = 0.0 ! ! A25 A(2,14,8) 102.263 -DE/DX = 0.0 ! ! A26 A(2,14,15) 120.0236 -DE/DX = 0.0 ! ! A27 A(2,14,16) 120.6615 -DE/DX = 0.0 ! ! A28 A(8,14,15) 104.4832 -DE/DX = 0.0 ! ! A29 A(8,14,16) 84.6687 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4851 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -166.3627 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 166.3624 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -57.9019 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 33.1483 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -172.8131 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 108.3613 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -160.5885 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -6.55 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 57.9019 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 172.813 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -33.148 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -108.3615 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 6.5496 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 160.5887 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0007 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2783 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5185 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.279 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.2032 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.5176 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.2034 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -0.0003 -DE/DX = 0.0 ! ! D26 D(6,5,11,1) 171.7273 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.4718 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.4704 -DE/DX = 0.0 ! ! D29 D(7,5,11,1) -73.0828 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 166.6618 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7196 -DE/DX = 0.0 ! ! D32 D(8,5,11,1) 49.4701 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.7854 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2724 -DE/DX = 0.0 ! ! D35 D(5,8,14,2) -49.4696 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.272 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 70.7859 -DE/DX = 0.0 ! ! D38 D(9,8,14,2) -171.7268 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.4709 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -51.4713 -DE/DX = 0.0 ! ! D41 D(10,8,14,2) 73.0832 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.7191 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -166.6613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570107 -0.400500 0.033859 2 6 0 -1.569584 -1.807671 0.033850 3 1 0 -1.002072 0.109497 -0.742901 4 1 0 -1.001171 -2.317235 -0.742919 5 6 0 -4.470248 -0.412165 0.020742 6 1 0 -4.990065 0.130505 0.805159 7 1 0 -4.343091 0.130858 -0.909003 8 6 0 -4.469739 -1.798153 0.020736 9 1 0 -4.989146 -2.341213 0.805153 10 1 0 -4.342182 -2.341076 -0.909012 11 6 0 -2.466215 0.332779 0.790260 12 1 0 -2.811617 -0.035966 1.749345 13 1 0 -2.516441 1.413128 0.678193 14 6 0 -2.465143 -2.541626 0.790243 15 1 0 -2.514570 -3.622010 0.678160 16 1 0 -2.810821 -2.173150 1.749332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407171 0.000000 3 H 1.089091 2.144981 0.000000 4 H 2.144981 1.089091 2.426732 0.000000 5 C 2.900194 3.218922 3.589364 4.030752 0.000000 6 H 3.545840 4.006386 4.277970 4.929427 1.086283 7 H 2.976704 3.512720 3.345214 4.145982 1.084190 8 C 3.218923 2.900199 4.030754 3.589369 1.385988 9 H 4.006381 3.545840 4.929423 4.277972 2.146109 10 H 3.512725 2.976710 4.145990 3.345221 2.145120 11 C 1.383058 2.440825 2.131702 3.394048 2.272279 12 H 2.148749 2.761251 3.083327 3.833181 2.425006 13 H 2.144751 3.418371 2.451994 4.269802 2.753416 14 C 2.440825 1.383057 3.394048 2.131701 3.024431 15 H 3.418371 2.144752 4.269802 2.451995 3.815755 16 H 2.761250 2.148749 3.833181 3.083327 2.973683 6 7 8 9 10 6 H 0.000000 7 H 1.832192 0.000000 8 C 2.146108 2.145119 0.000000 9 H 2.471718 3.076825 1.086283 0.000000 10 H 3.076824 2.471934 1.084190 1.832192 0.000000 11 C 2.531987 2.539868 3.024425 3.676362 3.681885 12 H 2.380092 3.072467 2.973677 3.308670 3.837059 13 H 2.789276 2.738624 3.815750 4.497273 4.466161 14 C 3.676376 3.681887 2.272289 2.531991 2.539874 15 H 4.497285 4.466161 2.753425 2.789283 2.738626 16 H 3.308684 3.837062 2.425010 2.380088 3.072467 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.087306 1.826025 0.000000 14 C 2.874405 2.705227 3.956674 0.000000 15 H 3.956673 3.754382 5.035138 1.087306 0.000000 16 H 2.705227 2.137184 3.754382 1.084029 1.826025 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 1.322761 0.703596 -0.289882 2 6 0 1.322772 -0.703575 -0.289884 3 1 0 1.870519 1.213382 -1.081208 4 1 0 1.870538 -1.213350 -1.081212 5 6 0 -1.576739 0.692984 -0.227319 6 1 0 -2.075714 1.235847 0.570387 7 1 0 -1.473689 1.235955 -1.160073 8 6 0 -1.576733 -0.693004 -0.227317 9 1 0 -2.075692 -1.235871 0.570394 10 1 0 -1.473677 -1.235978 -1.160069 11 6 0 0.446962 1.437204 0.489633 12 1 0 0.126569 1.068590 1.457410 13 1 0 0.394221 2.517571 0.378899 14 6 0 0.446989 -1.437201 0.489631 15 1 0 0.394263 -2.517568 0.378893 16 1 0 0.126589 -1.068594 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403606 3.4578338 2.2553292 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789071 0.546416 0.369502 -0.045299 -0.013605 0.000309 2 C 0.546416 4.789069 -0.045299 0.369502 -0.022215 0.000523 3 H 0.369502 -0.045299 0.617455 -0.008006 0.000601 -0.000044 4 H -0.045299 0.369502 -0.008006 0.617455 -0.000100 0.000006 5 C -0.013605 -0.022215 0.000601 -0.000100 5.022968 0.376824 6 H 0.000309 0.000523 -0.000044 0.000006 0.376824 0.570628 7 H -0.002515 0.000449 0.000399 -0.000006 0.382180 -0.042363 8 C -0.022215 -0.013605 -0.000100 0.000601 0.570308 -0.038179 9 H 0.000523 0.000309 0.000006 -0.000044 -0.038179 -0.008120 10 H 0.000449 -0.002515 -0.000006 0.000399 -0.034305 0.004827 11 C 0.564537 -0.043048 -0.059616 0.006654 0.090607 -0.008620 12 H -0.029610 -0.013390 0.005451 -0.000012 -0.013425 -0.002764 13 H -0.026901 0.005469 -0.007313 -0.000159 -0.004593 0.000387 14 C -0.043048 0.564538 0.006654 -0.059616 -0.014184 0.000867 15 H 0.005469 -0.026901 -0.000159 -0.007313 0.000937 -0.000025 16 H -0.013390 -0.029610 -0.000012 0.005451 -0.006330 0.000433 7 8 9 10 11 12 1 C -0.002515 -0.022215 0.000523 0.000449 0.564537 -0.029610 2 C 0.000449 -0.013605 0.000309 -0.002515 -0.043048 -0.013390 3 H 0.000399 -0.000100 0.000006 -0.000006 -0.059616 0.005451 4 H -0.000006 0.000601 -0.000044 0.000399 0.006654 -0.000012 5 C 0.382180 0.570308 -0.038179 -0.034305 0.090607 -0.013425 6 H -0.042363 -0.038179 -0.008120 0.004827 -0.008620 -0.002764 7 H 0.553322 -0.034305 0.004827 -0.007937 -0.007006 0.000917 8 C -0.034305 5.022968 0.376824 0.382181 -0.014184 -0.006330 9 H 0.004827 0.376824 0.570628 -0.042363 0.000867 0.000433 10 H -0.007937 0.382181 -0.042363 0.553321 0.000601 -0.000001 11 C -0.007006 -0.014184 0.000867 0.000601 5.097598 0.370663 12 H 0.000917 -0.006330 0.000433 -0.000001 0.370663 0.564542 13 H -0.000780 0.000937 -0.000025 -0.000024 0.362273 -0.043174 14 C 0.000601 0.090606 -0.008620 -0.007006 -0.030612 0.005834 15 H -0.000024 -0.004593 0.000387 -0.000780 0.000390 -0.000092 16 H -0.000001 -0.013425 -0.002764 0.000917 0.005834 0.005132 13 14 15 16 1 C -0.026901 -0.043048 0.005469 -0.013390 2 C 0.005469 0.564538 -0.026901 -0.029610 3 H -0.007313 0.006654 -0.000159 -0.000012 4 H -0.000159 -0.059616 -0.007313 0.005451 5 C -0.004593 -0.014184 0.000937 -0.006330 6 H 0.000387 0.000867 -0.000025 0.000433 7 H -0.000780 0.000601 -0.000024 -0.000001 8 C 0.000937 0.090606 -0.004593 -0.013425 9 H -0.000025 -0.008620 0.000387 -0.002764 10 H -0.000024 -0.007006 -0.000780 0.000917 11 C 0.362273 -0.030612 0.000390 0.005834 12 H -0.043174 0.005834 -0.000092 0.005132 13 H 0.573356 0.000390 -0.000007 -0.000092 14 C 0.000390 5.097597 0.362273 0.370663 15 H -0.000007 0.362273 0.573356 -0.043175 16 H -0.000092 0.370663 -0.043175 0.564542 Mulliken charges: 1 1 C -0.079694 2 C -0.079693 3 H 0.120486 4 H 0.120486 5 C -0.297490 6 H 0.145312 7 H 0.152241 8 C -0.297490 9 H 0.145312 10 H 0.152241 11 C -0.336936 12 H 0.155825 13 H 0.140256 14 C -0.336937 15 H 0.140256 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040792 2 C 0.040793 5 C 0.000063 8 C 0.000063 11 C -0.040855 14 C -0.040855 Electronic spatial extent (au): = 615.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= -2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= -2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6380 YYY= 0.0000 ZZZ= 0.1720 XYY= -1.1147 XXY= 0.0000 XXZ= -1.8791 XZZ= -1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2070 YYYY= -313.5992 ZZZZ= -102.5964 XXXY= -0.0003 XXXZ= -16.8126 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.7277 ZZZY= 0.0000 XXYY= -122.2914 XXZZ= -82.8201 YYZZ= -71.9624 XXYZ= 0.0000 YYXZ= -4.1418 ZZXY= 0.0000 N-N= 2.239782024145D+02 E-N=-9.900807608126D+02 KE= 2.321594474331D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RB3LYP|6-31G(d)|C6H10|KWL11|20-Ma r-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,-1.5701071604,-0.4004998422,0.03385937 01|C,-1.5695844271,-1.8076707709,0.0338497991|H,-1.0020718408,0.109496 91,-0.7429014734|H,-1.0011713408,-2.3172348178,-0.7429188346|C,-4.4702 484261,-0.4121650871,0.0207415848|H,-4.9900653975,0.1305046698,0.80515 87281|H,-4.3430909639,0.1308577852,-0.9090030503|C,-4.4697385933,-1.79 81527482,0.0207357506|H,-4.9891462873,-2.3412130875,0.8051533839|H,-4. 3421815975,-2.3410756979,-0.9090122037|C,-2.4662148129,0.3327791222,0. 7902597526|H,-2.8116171175,-0.0359660988,1.74934455|H,-2.5164407106,1. 4131279446,0.6781928726|C,-2.4651429888,-2.5416259803,0.7902429371|H,- 2.5145695992,-3.6220099383,0.6781602672|H,-2.8108208961,-2.173149763,1 .749331566||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=2. 765e-009|RMSF=4.084e-006|Dipole=-0.1550646,-0.000057,-0.0014728|Quadru pole=-2.115327,1.5068645,0.6084625,-0.0013342,-1.9987305,-0.0007354|PG =C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:06:52 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computational\Da\2. 6-31G\semi.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5701071604,-0.4004998422,0.0338593701 C,0,-1.5695844271,-1.8076707709,0.0338497991 H,0,-1.0020718408,0.10949691,-0.7429014734 H,0,-1.0011713408,-2.3172348178,-0.7429188346 C,0,-4.4702484261,-0.4121650871,0.0207415848 H,0,-4.9900653975,0.1305046698,0.8051587281 H,0,-4.3430909639,0.1308577852,-0.9090030503 C,0,-4.4697385933,-1.7981527482,0.0207357506 H,0,-4.9891462873,-2.3412130875,0.8051533839 H,0,-4.3421815975,-2.3410756979,-0.9090122037 C,0,-2.4662148129,0.3327791222,0.7902597526 H,0,-2.8116171175,-0.0359660988,1.74934455 H,0,-2.5164407106,1.4131279446,0.6781928726 C,0,-2.4651429888,-2.5416259803,0.7902429371 H,0,-2.5145695992,-3.6220099383,0.6781602672 H,0,-2.8108208961,-2.173149763,1.749331566 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.386 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2723 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2723 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9097 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.0346 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 118.6672 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9097 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.0346 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 118.6672 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1607 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9831 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.7857 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0535 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 91.305 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.1181 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9832 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0536 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.118 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1607 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.7854 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 91.3048 calculate D2E/DX2 analytically ! ! A19 A(1,11,5) 102.2632 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 120.6614 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 120.0235 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 84.6689 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 104.4833 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.485 calculate D2E/DX2 analytically ! ! A25 A(2,14,8) 102.263 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 120.0236 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 120.6615 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 104.4832 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 84.6687 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4851 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -166.3627 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 166.3624 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -57.9019 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 33.1483 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -172.8131 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 108.3613 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -160.5885 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -6.55 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 57.9019 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 172.813 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -33.148 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -108.3615 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 6.5496 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 160.5887 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0007 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.2783 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.5185 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.279 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.2032 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.5176 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.2034 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,1) 171.7273 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 51.4718 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.4704 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,1) -73.0828 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 166.6618 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.7196 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,1) 49.4701 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -70.7854 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.2724 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,2) -49.4696 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -175.272 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 70.7859 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,2) -171.7268 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 62.4709 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -51.4713 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,2) 73.0832 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.7191 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -166.6613 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570107 -0.400500 0.033859 2 6 0 -1.569584 -1.807671 0.033850 3 1 0 -1.002072 0.109497 -0.742901 4 1 0 -1.001171 -2.317235 -0.742919 5 6 0 -4.470248 -0.412165 0.020742 6 1 0 -4.990065 0.130505 0.805159 7 1 0 -4.343091 0.130858 -0.909003 8 6 0 -4.469739 -1.798153 0.020736 9 1 0 -4.989146 -2.341213 0.805153 10 1 0 -4.342182 -2.341076 -0.909012 11 6 0 -2.466215 0.332779 0.790260 12 1 0 -2.811617 -0.035966 1.749345 13 1 0 -2.516441 1.413128 0.678193 14 6 0 -2.465143 -2.541626 0.790243 15 1 0 -2.514570 -3.622010 0.678160 16 1 0 -2.810821 -2.173150 1.749332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407171 0.000000 3 H 1.089091 2.144981 0.000000 4 H 2.144981 1.089091 2.426732 0.000000 5 C 2.900194 3.218922 3.589364 4.030752 0.000000 6 H 3.545840 4.006386 4.277970 4.929427 1.086283 7 H 2.976704 3.512720 3.345214 4.145982 1.084190 8 C 3.218923 2.900199 4.030754 3.589369 1.385988 9 H 4.006381 3.545840 4.929423 4.277972 2.146109 10 H 3.512725 2.976710 4.145990 3.345221 2.145120 11 C 1.383058 2.440825 2.131702 3.394048 2.272279 12 H 2.148749 2.761251 3.083327 3.833181 2.425006 13 H 2.144751 3.418371 2.451994 4.269802 2.753416 14 C 2.440825 1.383057 3.394048 2.131701 3.024431 15 H 3.418371 2.144752 4.269802 2.451995 3.815755 16 H 2.761250 2.148749 3.833181 3.083327 2.973683 6 7 8 9 10 6 H 0.000000 7 H 1.832192 0.000000 8 C 2.146108 2.145119 0.000000 9 H 2.471718 3.076825 1.086283 0.000000 10 H 3.076824 2.471934 1.084190 1.832192 0.000000 11 C 2.531987 2.539868 3.024425 3.676362 3.681885 12 H 2.380092 3.072467 2.973677 3.308670 3.837059 13 H 2.789276 2.738624 3.815750 4.497273 4.466161 14 C 3.676376 3.681887 2.272289 2.531991 2.539874 15 H 4.497285 4.466161 2.753425 2.789283 2.738626 16 H 3.308684 3.837062 2.425010 2.380088 3.072467 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.087306 1.826025 0.000000 14 C 2.874405 2.705227 3.956674 0.000000 15 H 3.956673 3.754382 5.035138 1.087306 0.000000 16 H 2.705227 2.137184 3.754382 1.084029 1.826025 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 1.322761 0.703596 -0.289882 2 6 0 1.322772 -0.703575 -0.289884 3 1 0 1.870519 1.213382 -1.081208 4 1 0 1.870538 -1.213350 -1.081212 5 6 0 -1.576739 0.692984 -0.227319 6 1 0 -2.075714 1.235847 0.570387 7 1 0 -1.473689 1.235955 -1.160073 8 6 0 -1.576733 -0.693004 -0.227317 9 1 0 -2.075692 -1.235871 0.570394 10 1 0 -1.473677 -1.235978 -1.160069 11 6 0 0.446962 1.437204 0.489633 12 1 0 0.126569 1.068590 1.457410 13 1 0 0.394221 2.517571 0.378899 14 6 0 0.446989 -1.437201 0.489631 15 1 0 0.394263 -2.517568 0.378893 16 1 0 0.126589 -1.068594 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403606 3.4578338 2.2553292 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9782024144 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computational\Da\2. 6-31G\semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789071 0.546416 0.369502 -0.045299 -0.013605 0.000309 2 C 0.546416 4.789069 -0.045299 0.369502 -0.022215 0.000523 3 H 0.369502 -0.045299 0.617455 -0.008006 0.000601 -0.000044 4 H -0.045299 0.369502 -0.008006 0.617455 -0.000100 0.000006 5 C -0.013605 -0.022215 0.000601 -0.000100 5.022968 0.376824 6 H 0.000309 0.000523 -0.000044 0.000006 0.376824 0.570628 7 H -0.002515 0.000449 0.000399 -0.000006 0.382180 -0.042363 8 C -0.022215 -0.013605 -0.000100 0.000601 0.570308 -0.038179 9 H 0.000523 0.000309 0.000006 -0.000044 -0.038179 -0.008120 10 H 0.000449 -0.002515 -0.000006 0.000399 -0.034305 0.004827 11 C 0.564537 -0.043048 -0.059616 0.006654 0.090607 -0.008620 12 H -0.029610 -0.013390 0.005451 -0.000012 -0.013425 -0.002764 13 H -0.026901 0.005469 -0.007313 -0.000159 -0.004593 0.000387 14 C -0.043048 0.564538 0.006654 -0.059616 -0.014184 0.000867 15 H 0.005469 -0.026901 -0.000159 -0.007313 0.000937 -0.000025 16 H -0.013390 -0.029610 -0.000012 0.005451 -0.006330 0.000433 7 8 9 10 11 12 1 C -0.002515 -0.022215 0.000523 0.000449 0.564537 -0.029610 2 C 0.000449 -0.013605 0.000309 -0.002515 -0.043048 -0.013390 3 H 0.000399 -0.000100 0.000006 -0.000006 -0.059616 0.005451 4 H -0.000006 0.000601 -0.000044 0.000399 0.006654 -0.000012 5 C 0.382180 0.570308 -0.038179 -0.034305 0.090607 -0.013425 6 H -0.042363 -0.038179 -0.008120 0.004827 -0.008620 -0.002764 7 H 0.553322 -0.034305 0.004827 -0.007937 -0.007006 0.000917 8 C -0.034305 5.022968 0.376824 0.382181 -0.014184 -0.006330 9 H 0.004827 0.376824 0.570628 -0.042363 0.000867 0.000433 10 H -0.007937 0.382181 -0.042363 0.553321 0.000601 -0.000001 11 C -0.007006 -0.014184 0.000867 0.000601 5.097597 0.370663 12 H 0.000917 -0.006330 0.000433 -0.000001 0.370663 0.564542 13 H -0.000780 0.000937 -0.000025 -0.000024 0.362273 -0.043174 14 C 0.000601 0.090606 -0.008620 -0.007006 -0.030612 0.005834 15 H -0.000024 -0.004593 0.000387 -0.000780 0.000390 -0.000092 16 H -0.000001 -0.013425 -0.002764 0.000917 0.005834 0.005132 13 14 15 16 1 C -0.026901 -0.043048 0.005469 -0.013390 2 C 0.005469 0.564538 -0.026901 -0.029610 3 H -0.007313 0.006654 -0.000159 -0.000012 4 H -0.000159 -0.059616 -0.007313 0.005451 5 C -0.004593 -0.014184 0.000937 -0.006330 6 H 0.000387 0.000867 -0.000025 0.000433 7 H -0.000780 0.000601 -0.000024 -0.000001 8 C 0.000937 0.090606 -0.004593 -0.013425 9 H -0.000025 -0.008620 0.000387 -0.002764 10 H -0.000024 -0.007006 -0.000780 0.000917 11 C 0.362273 -0.030612 0.000390 0.005834 12 H -0.043174 0.005834 -0.000092 0.005132 13 H 0.573356 0.000390 -0.000007 -0.000092 14 C 0.000390 5.097597 0.362273 0.370663 15 H -0.000007 0.362273 0.573356 -0.043175 16 H -0.000092 0.370663 -0.043175 0.564542 Mulliken charges: 1 1 C -0.079694 2 C -0.079693 3 H 0.120486 4 H 0.120486 5 C -0.297490 6 H 0.145312 7 H 0.152241 8 C -0.297490 9 H 0.145312 10 H 0.152241 11 C -0.336936 12 H 0.155825 13 H 0.140256 14 C -0.336937 15 H 0.140256 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040792 2 C 0.040792 5 C 0.000063 8 C 0.000063 11 C -0.040855 14 C -0.040855 APT charges: 1 1 C -0.060618 2 C -0.060615 3 H 0.005071 4 H 0.005071 5 C -0.008333 6 H 0.004333 7 H -0.005118 8 C -0.008335 9 H 0.004333 10 H -0.005117 11 C 0.067079 12 H -0.004469 13 H 0.002054 14 C 0.067077 15 H 0.002054 16 H -0.004468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055547 2 C -0.055544 5 C -0.009118 8 C -0.009119 11 C 0.064664 14 C 0.064663 Electronic spatial extent (au): = 615.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= -2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= -2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6380 YYY= 0.0000 ZZZ= 0.1720 XYY= -1.1147 XXY= 0.0000 XXZ= -1.8791 XZZ= -1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2070 YYYY= -313.5992 ZZZZ= -102.5964 XXXY= -0.0003 XXXZ= -16.8126 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.7277 ZZZY= 0.0000 XXYY= -122.2914 XXZZ= -82.8201 YYZZ= -71.9624 XXYZ= 0.0000 YYXZ= -4.1418 ZZXY= 0.0000 N-N= 2.239782024144D+02 E-N=-9.900807591735D+02 KE= 2.321594469285D+02 Exact polarizability: 76.079 0.000 80.748 -6.785 0.000 50.532 Approx polarizability: 130.591 0.000 137.842 -12.370 0.000 74.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.0725 -6.3549 -0.0009 -0.0008 0.0003 10.3538 Low frequencies --- 19.9079 135.8565 203.7390 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394740 3.0801439 0.8392006 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.0722 135.8008 203.7259 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8000 0.7238 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 0.02 -0.02 -0.04 -0.10 -0.05 -0.06 2 6 -0.01 0.07 -0.02 -0.02 -0.02 0.04 0.10 -0.05 0.06 3 1 0.09 0.01 0.09 0.03 -0.09 -0.08 -0.20 -0.04 -0.13 4 1 0.09 -0.01 0.09 -0.03 -0.09 0.08 0.20 -0.04 0.13 5 6 0.38 0.10 0.12 -0.09 -0.05 0.16 0.06 0.16 0.12 6 1 -0.09 -0.05 -0.06 -0.06 -0.29 0.35 0.04 0.02 0.21 7 1 -0.13 -0.04 -0.02 -0.21 0.20 0.29 -0.08 0.29 0.18 8 6 0.38 -0.10 0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.12 9 1 -0.09 0.05 -0.06 0.06 -0.29 -0.35 -0.04 0.02 -0.21 10 1 -0.13 0.04 -0.02 0.21 0.20 -0.29 0.08 0.29 -0.18 11 6 -0.36 -0.12 -0.11 0.09 0.06 -0.05 -0.22 -0.12 -0.11 12 1 0.18 0.03 0.14 0.10 0.13 -0.02 0.00 -0.07 -0.01 13 1 -0.24 -0.10 -0.06 0.10 0.06 -0.13 -0.31 -0.13 -0.15 14 6 -0.36 0.12 -0.11 -0.09 0.06 0.05 0.22 -0.12 0.11 15 1 -0.24 0.10 -0.06 -0.10 0.06 0.13 0.31 -0.13 0.15 16 1 0.18 -0.03 0.14 -0.10 0.13 0.02 0.00 -0.07 0.01 4 5 6 A A A Frequencies -- 284.4902 377.0837 404.7223 Red. masses -- 2.7210 2.5727 2.8930 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3295 0.1091 2.3340 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 3 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 4 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 5 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 6 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 7 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 8 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 9 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 10 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 11 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 12 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 13 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 14 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 15 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 16 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.4898 591.2452 624.0573 Red. masses -- 2.5094 2.0017 1.0936 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6238 0.0140 1.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 2 6 -0.14 0.00 -0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 3 1 0.40 0.04 0.34 0.21 0.02 -0.10 0.04 0.01 0.00 4 1 -0.40 0.04 -0.34 -0.21 0.02 0.10 0.04 -0.01 0.00 5 6 0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 6 1 0.08 -0.06 0.07 0.02 -0.01 0.02 -0.44 0.06 -0.24 7 1 0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 8 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 9 1 -0.08 -0.06 -0.07 -0.02 -0.01 -0.02 -0.44 -0.06 -0.24 10 1 -0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 0.07 11 6 -0.08 0.02 -0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 12 1 -0.31 0.09 -0.14 0.08 -0.48 -0.21 0.02 0.02 0.00 13 1 0.06 0.03 -0.09 -0.12 -0.04 0.33 -0.02 -0.01 -0.06 14 6 0.08 0.02 0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 15 1 -0.06 0.03 0.09 0.12 -0.04 -0.33 -0.02 0.01 -0.06 16 1 0.31 0.09 0.14 -0.08 -0.48 0.21 0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 696.8175 782.4827 815.1856 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2129 0.5110 0.1676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 3 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 4 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 5 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 6 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 7 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 8 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 9 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 10 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 11 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 12 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 13 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 14 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 15 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 16 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 855.3021 910.3240 951.5927 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7339 IR Inten -- 0.2461 13.8308 17.0504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 2 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 3 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 4 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 5 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 6 1 -0.12 -0.43 0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 7 1 0.08 0.43 0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 8 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 9 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 10 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 11 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 12 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 13 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 14 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 15 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 16 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.5043 984.5772 992.4253 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8195 2.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 2 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 3 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 4 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 5 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 6 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.06 -0.16 7 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 8 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 9 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.06 0.16 10 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 11 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 12 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 13 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.05 14 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 15 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.05 16 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 19 20 21 A A A Frequencies -- 1010.9636 1016.8153 1110.3284 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8547 5.3499 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 3 1 0.08 -0.07 0.01 0.39 0.08 0.31 -0.16 0.55 0.04 4 1 0.08 0.07 0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 5 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 6 1 0.28 0.09 0.11 0.22 0.02 0.10 0.08 0.04 0.03 7 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 8 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 9 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 0.08 -0.04 0.03 10 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.04 0.02 11 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 12 1 0.45 -0.02 0.13 0.34 0.11 0.18 -0.18 0.25 0.10 13 1 0.09 0.06 0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 14 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 15 1 0.09 -0.06 0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 16 1 0.45 0.02 0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 22 23 24 A A A Frequencies -- 1114.6106 1255.4657 1260.4794 Red. masses -- 1.5296 1.4108 1.7932 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4954 0.0408 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 2 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 3 1 0.12 -0.32 -0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 4 1 -0.12 -0.32 0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 5 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 6 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 7 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 8 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 9 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 10 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 11 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 12 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 13 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 14 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 15 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 16 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 25 26 27 A A A Frequencies -- 1281.3546 1326.9205 1454.9716 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5595 1.5188 IR Inten -- 0.2767 1.5203 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 3 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 4 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 5 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 6 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 7 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 8 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 9 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 10 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 11 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 12 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 13 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 14 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 15 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 16 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.4568 1514.3545 1567.9460 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1757 6.8588 2.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 3 1 0.00 0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 4 1 0.00 0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 5 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 6 1 -0.02 0.38 -0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 7 1 -0.19 0.40 0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 8 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 9 1 0.02 0.38 0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 10 1 0.19 0.40 -0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 11 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 12 1 0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 13 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.25 14 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 15 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.25 16 1 -0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 31 32 33 A A A Frequencies -- 1613.4665 1617.2682 3152.8308 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6447 6.3343 IR Inten -- 1.3568 0.6245 4.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 3 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 4 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 5 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 7 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 8 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.21 0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 10 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 11 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 12 1 -0.06 0.36 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 13 1 -0.07 -0.07 0.22 -0.16 -0.08 0.33 -0.01 0.20 -0.02 14 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 15 1 -0.07 0.07 0.22 0.16 -0.08 -0.33 0.01 0.20 0.02 16 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 34 35 36 A A A Frequencies -- 3162.2505 3163.1766 3170.4490 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9888 23.2315 26.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 3 1 0.05 0.05 -0.07 -0.19 -0.18 0.28 -0.08 -0.07 0.12 4 1 -0.05 0.05 0.07 -0.19 0.18 0.28 0.08 -0.07 -0.12 5 6 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 6 1 0.24 -0.27 -0.41 0.03 -0.04 -0.06 0.08 -0.09 -0.13 7 1 -0.05 -0.19 0.34 -0.01 -0.03 0.05 -0.02 -0.07 0.12 8 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 9 1 -0.24 -0.27 0.41 0.03 0.04 -0.06 -0.08 -0.09 0.13 10 1 0.05 -0.19 -0.34 -0.01 0.03 0.05 0.02 -0.07 -0.12 11 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 0.03 0.03 12 1 -0.04 -0.05 0.13 -0.10 -0.12 0.29 0.12 0.15 -0.35 13 1 -0.01 0.15 -0.02 -0.02 0.48 -0.06 0.02 -0.51 0.06 14 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.02 0.03 -0.03 15 1 0.01 0.15 0.02 -0.02 -0.48 -0.06 -0.02 -0.51 -0.06 16 1 0.04 -0.05 -0.13 -0.10 0.12 0.29 -0.12 0.15 0.35 37 38 39 A A A Frequencies -- 3174.4741 3177.5155 3239.1153 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4427 6.8887 IR Inten -- 10.6485 7.5634 1.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.10 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 4 1 -0.10 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 5 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 6 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 7 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 8 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 9 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 10 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 11 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 12 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 13 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 14 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 15 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 16 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 40 41 42 A A A Frequencies -- 3244.7233 3247.1949 3263.4616 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1892 15.9441 22.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 4 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 6 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 7 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 8 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 9 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 10 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 11 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 0.17 0.19 -0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 13 1 -0.03 0.43 -0.04 0.02 -0.38 0.03 0.00 0.05 0.00 14 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.03 -0.43 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 16 1 0.17 -0.19 -0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80444 521.92826 800.21189 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34036 3.45783 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.4 (Joules/Mol) 88.21090 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.12 409.32 542.54 582.30 (Kelvin) 705.70 850.67 897.88 1002.56 1125.82 1172.87 1230.59 1309.75 1369.13 1397.78 1416.59 1427.88 1454.55 1462.97 1597.51 1603.67 1806.33 1813.55 1843.58 1909.14 2093.38 2147.31 2178.82 2255.92 2321.42 2326.89 4536.21 4549.77 4551.10 4561.56 4567.35 4571.73 4660.36 4668.43 4671.98 4695.39 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872642D-51 -51.059164 -117.568070 Total V=0 0.397919D+14 13.599794 31.314684 Vib (Bot) 0.200143D-63 -63.698660 -146.671586 Vib (Bot) 1 0.149898D+01 0.175796 0.404785 Vib (Bot) 2 0.977338D+00 -0.009955 -0.022923 Vib (Bot) 3 0.674201D+00 -0.171211 -0.394227 Vib (Bot) 4 0.480459D+00 -0.318343 -0.733013 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823565 Vib (Bot) 6 0.337897D+00 -0.471215 -1.085014 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367187 Vib (V=0) 0.912637D+01 0.960298 2.211168 Vib (V=0) 1 0.208017D+01 0.318099 0.732450 Vib (V=0) 2 0.159781D+01 0.203525 0.468635 Vib (V=0) 3 0.133937D+01 0.126902 0.292202 Vib (V=0) 4 0.119343D+01 0.076796 0.176829 Vib (V=0) 5 0.116528D+01 0.066432 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098459 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010703 0.000000582 0.000004145 2 6 0.000011097 -0.000000386 0.000003977 3 1 0.000001107 0.000001426 -0.000000062 4 1 0.000001134 -0.000001391 0.000000004 5 6 -0.000000907 0.000002098 0.000005765 6 1 0.000000892 0.000002534 0.000001070 7 1 0.000002197 -0.000001312 -0.000001584 8 6 -0.000000509 -0.000002088 0.000006049 9 1 0.000000498 -0.000002485 0.000000996 10 1 0.000002401 0.000001231 -0.000001666 11 6 -0.000003528 -0.000007758 -0.000006872 12 1 -0.000004290 -0.000004353 0.000000011 13 1 -0.000006222 0.000000941 -0.000002493 14 6 -0.000004186 0.000007497 -0.000006968 15 1 -0.000006087 -0.000000981 -0.000002489 16 1 -0.000004300 0.000004445 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011097 RMS 0.000004082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018281 RMS 0.000004345 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03352 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03371 0.04375 0.04883 Eigenvalues --- 0.04978 0.05174 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09199 0.12113 Eigenvalues --- 0.12625 0.14231 0.16778 0.35300 0.35389 Eigenvalues --- 0.35947 0.35978 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46105 Eigenvalues --- 0.46310 0.50329 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D6 1 -0.58141 -0.58141 -0.18804 0.18803 0.17703 D13 D9 D16 A22 A29 1 -0.17703 0.15007 -0.15007 0.11820 0.11820 Angle between quadratic step and forces= 44.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011425 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61359 R4 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R8 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R9 4.29398 -0.00001 0.00000 0.00007 0.00007 4.29405 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R12 4.29400 -0.00001 0.00000 0.00005 0.00005 4.29405 R13 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R14 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R15 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R16 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A1 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A2 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A3 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A4 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A5 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A6 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A7 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A8 2.09410 0.00000 0.00000 0.00006 0.00006 2.09416 A9 1.58451 0.00000 0.00000 -0.00007 -0.00007 1.58444 A10 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A11 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A12 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A13 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A14 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A15 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A16 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A17 1.58450 0.00000 0.00000 -0.00007 -0.00007 1.58444 A18 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A19 1.78483 0.00002 0.00000 0.00018 0.00018 1.78500 A20 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A21 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A22 1.47775 -0.00001 0.00000 -0.00018 -0.00018 1.47758 A23 1.82358 -0.00001 0.00000 -0.00014 -0.00014 1.82344 A24 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A25 1.78483 0.00002 0.00000 0.00018 0.00018 1.78500 A26 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A27 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A28 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A29 1.47775 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A30 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90358 0.00000 0.00000 0.00005 0.00005 -2.90353 D3 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01058 0.00001 0.00000 0.00010 0.00010 -1.01048 D6 0.57855 0.00000 0.00000 -0.00001 -0.00001 0.57854 D7 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D8 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 D9 -2.80280 0.00000 0.00000 -0.00005 -0.00005 -2.80285 D10 -0.11432 0.00000 0.00000 0.00008 0.00008 -0.11424 D11 1.01058 -0.00001 0.00000 -0.00010 -0.00010 1.01048 D12 3.01616 0.00000 0.00000 -0.00012 -0.00012 3.01604 D13 -0.57854 0.00000 0.00000 0.00000 0.00000 -0.57854 D14 -1.89126 0.00000 0.00000 -0.00006 -0.00006 -1.89132 D15 0.11431 0.00000 0.00000 -0.00007 -0.00007 0.11424 D16 2.80280 0.00000 0.00000 0.00004 0.00004 2.80285 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.69266 0.00000 0.00000 0.00014 0.00014 2.69281 D19 -1.78929 0.00000 0.00000 0.00009 0.00009 -1.78920 D20 -2.69268 0.00000 0.00000 -0.00013 -0.00013 -2.69281 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.80124 0.00000 0.00000 -0.00006 -0.00006 1.80118 D23 1.78927 0.00000 0.00000 -0.00007 -0.00007 1.78920 D24 -1.80124 0.00000 0.00000 0.00006 0.00006 -1.80118 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.99721 0.00000 0.00000 -0.00003 -0.00003 2.99717 D27 0.89835 0.00000 0.00000 0.00002 0.00002 0.89837 D28 -1.09031 0.00000 0.00000 0.00004 0.00004 -1.09027 D29 -1.27553 0.00000 0.00000 -0.00002 -0.00002 -1.27555 D30 2.90880 0.00000 0.00000 0.00003 0.00003 2.90883 D31 0.92013 0.00000 0.00000 0.00006 0.00006 0.92019 D32 0.86342 0.00000 0.00000 -0.00006 -0.00006 0.86336 D33 -1.23544 0.00000 0.00000 -0.00001 -0.00001 -1.23545 D34 3.05908 0.00000 0.00000 0.00001 0.00001 3.05910 D35 -0.86341 0.00000 0.00000 0.00005 0.00005 -0.86336 D36 -3.05907 0.00000 0.00000 -0.00002 -0.00002 -3.05910 D37 1.23545 0.00000 0.00000 0.00000 0.00000 1.23545 D38 -2.99720 0.00000 0.00000 0.00002 0.00002 -2.99717 D39 1.09032 0.00000 0.00000 -0.00005 -0.00005 1.09027 D40 -0.89834 0.00000 0.00000 -0.00003 -0.00003 -0.89837 D41 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D42 -0.92012 0.00000 0.00000 -0.00007 -0.00007 -0.92019 D43 -2.90879 0.00000 0.00000 -0.00004 -0.00004 -2.90883 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-8.711385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.386 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2723 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2723 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0873 -DE/DX = 0.0 ! ! R16 R(14,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9097 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0346 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.6672 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9097 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.0346 -DE/DX = 0.0 ! ! A6 A(4,2,14) 118.6672 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1607 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9831 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.7857 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0535 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.305 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1181 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9832 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0536 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.118 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1607 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.7854 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.3048 -DE/DX = 0.0 ! ! A19 A(1,11,5) 102.2632 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.6614 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.0235 -DE/DX = 0.0 ! ! A22 A(5,11,12) 84.6689 -DE/DX = 0.0 ! ! A23 A(5,11,13) 104.4833 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.485 -DE/DX = 0.0 ! ! A25 A(2,14,8) 102.263 -DE/DX = 0.0 ! ! A26 A(2,14,15) 120.0236 -DE/DX = 0.0 ! ! A27 A(2,14,16) 120.6615 -DE/DX = 0.0 ! ! A28 A(8,14,15) 104.4832 -DE/DX = 0.0 ! ! A29 A(8,14,16) 84.6687 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4851 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -166.3627 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 166.3624 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -57.9019 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 33.1483 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -172.8131 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 108.3613 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -160.5885 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -6.55 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 57.9019 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 172.813 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -33.148 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -108.3615 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 6.5496 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 160.5887 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0007 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2783 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5185 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.279 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.2032 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.5176 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.2034 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -0.0003 -DE/DX = 0.0 ! ! D26 D(6,5,11,1) 171.7273 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.4718 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.4704 -DE/DX = 0.0 ! ! D29 D(7,5,11,1) -73.0828 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 166.6618 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7196 -DE/DX = 0.0 ! ! D32 D(8,5,11,1) 49.4701 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.7854 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2724 -DE/DX = 0.0 ! ! D35 D(5,8,14,2) -49.4696 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.272 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 70.7859 -DE/DX = 0.0 ! ! D38 D(9,8,14,2) -171.7268 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.4709 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -51.4713 -DE/DX = 0.0 ! ! D41 D(10,8,14,2) 73.0832 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.7191 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -166.6613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|6-31G(d)|C6H10|KWL11|20-M ar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.5701071604,-0.4004998422,0.03 38593701|C,-1.5695844271,-1.8076707709,0.0338497991|H,-1.0020718408,0. 10949691,-0.7429014734|H,-1.0011713408,-2.3172348178,-0.7429188346|C,- 4.4702484261,-0.4121650871,0.0207415848|H,-4.9900653975,0.1305046698,0 .8051587281|H,-4.3430909639,0.1308577852,-0.9090030503|C,-4.4697385933 ,-1.7981527482,0.0207357506|H,-4.9891462873,-2.3412130875,0.8051533839 |H,-4.3421815975,-2.3410756979,-0.9090122037|C,-2.4662148129,0.3327791 222,0.7902597526|H,-2.8116171175,-0.0359660988,1.74934455|H,-2.5164407 106,1.4131279446,0.6781928726|C,-2.4651429888,-2.5416259803,0.79024293 71|H,-2.5145695992,-3.6220099383,0.6781602672|H,-2.8108208961,-2.17314 9763,1.749331566||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|R MSD=1.228e-009|RMSF=4.082e-006|ZeroPoint=0.140573|Thermal=0.1469905|Di pole=-0.1550648,-0.0000567,-0.0014726|DipoleDeriv=-0.1847953,-0.088856 3,-0.1464982,0.0958807,-0.0028156,-0.0433279,-0.1060703,-0.2158817,0.0 057574,-0.1847835,0.0887222,-0.1465279,-0.0960164,-0.0028224,0.0432186 ,-0.1062322,0.2158012,0.0057617,0.0327153,-0.0236515,0.0808534,-0.0485 835,0.0059363,0.052251,0.1316395,0.0841189,-0.023438,0.0326611,0.02367 07,0.0808925,0.0486018,0.0059919,-0.0521907,0.1317023,-0.0840205,-0.02 344,-0.1285063,0.0449498,-0.0579387,-0.0866832,0.0371224,-0.008465,-0. 1107865,-0.0439779,0.0663854,0.0337358,0.0831752,0.062879,0.0641887,0. 00308,-0.0276345,0.0455931,-0.0288057,-0.0238174,0.0377641,0.0045654,0 .0162804,0.0353321,-0.0026655,0.0481269,0.0169324,0.0572703,-0.0504515 ,-0.128544,-0.0450728,-0.0579466,0.0865579,0.0371537,0.0084211,-0.1108 236,0.0438941,0.0663854,0.0338462,-0.0831514,0.0628575,-0.0641652,0.00 297,0.0276816,0.0455723,0.0288408,-0.0238181,0.0377952,-0.0045355,0.01 63159,-0.0353023,-0.002694,-0.0481143,0.016975,-0.0572567,-0.0504515,0 .0873965,0.0485012,-0.0216707,-0.0147318,0.0897125,-0.0348006,-0.00632 54,0.0406905,0.0241283,0.0487252,-0.0256955,0.0490681,-0.0252746,-0.00 70927,0.0636199,0.0260231,0.0129654,-0.0550397,0.0729558,-0.0443647,0. 0170088,0.0078972,-0.1232683,-0.0009229,0.0030386,-0.0201191,0.0564754 ,0.0874173,-0.0485014,-0.021699,0.0147353,0.0896858,0.0347869,-0.00629 53,-0.0406911,0.0241265,0.072928,0.0445089,0.017009,-0.0077515,-0.1232 406,0.000933,0.0030232,0.0201179,0.0564759,0.0486886,0.0257356,0.04911 65,0.0253147,-0.0070536,-0.063583,0.0260337,-0.0129464,-0.0550399|Pola r=76.4155331,-0.001584,80.7483531,-6.1097342,-0.0021192,50.1949413|PG= C01 [X(C6H10)]|NImag=1||0.40610560,-0.03000829,0.66670363,-0.28638980, -0.02302624,0.45767230,-0.07869145,0.01833024,0.03288163,0.40606064,-0 .01815782,-0.31144238,0.03394588,0.02981937,0.66674807,0.03290666,-0.0 3392437,-0.10261602,-0.28640708,0.02281513,0.45767461,-0.12079526,-0.0 6030082,0.11117383,0.00265876,-0.00171164,-0.00075629,0.12055138,-0.06 265454,-0.11750662,0.09352700,-0.01868210,-0.01248517,0.02440711,0.068 97163,0.12483359,0.11355562,0.09722900,-0.18609196,0.00015407,-0.00436 623,0.00155945,-0.12665818,-0.09980735,0.19389416,0.00264359,0.0017229 6,-0.00073810,-0.12088642,0.06029651,0.11124396,-0.00196379,-0.0000104 9,-0.00223777,0.12065355,0.01869335,-0.01246975,-0.02440785,0.06265028 ,-0.11741263,-0.09344342,0.00000823,0.00112322,0.00032180,-0.06897282, 0.12472834,0.00015108,0.00436618,0.00155919,0.11362838,-0.09714365,-0. 18609475,-0.00223752,-0.00032344,-0.00047845,-0.12673305,0.09971223,0. 19389716,-0.03286292,0.03901078,0.01346157,-0.01377148,-0.03135207,0.0 1065316,-0.00156738,0.00030358,-0.00118361,-0.00097694,-0.00040455,-0. 00078675,0.16494875,-0.02513627,0.04329360,0.01942680,-0.01674306,-0.0 4527377,0.01761946,-0.00200681,0.00028124,-0.00172773,-0.00237463,-0.0 0025715,-0.00148299,-0.11897211,0.66816594,-0.00584780,0.01151089,0.00 428065,-0.00132760,-0.01232525,0.00647129,-0.00046659,0.00013269,-0.00 074400,-0.00049111,-0.00005971,-0.00024212,-0.18033043,-0.04582792,0.5 8582654,0.00162325,-0.00391463,-0.00260218,0.00052743,0.00484369,-0.00 191135,0.00029463,-0.00015387,0.00019778,0.00029302,-0.00004830,0.0001 6520,-0.09271662,0.08331561,0.11396582,0.10143573,0.00039836,-0.000855 52,-0.00018600,-0.00027284,0.00085565,-0.00026616,0.00006094,0.0000350 8,0.00008169,0.00005261,-0.00003233,0.00005352,0.07254230,-0.12101147, -0.09619500,-0.07568442,0.12935949,0.00071634,-0.00258995,-0.00104328, 0.00069304,0.00286680,-0.00111909,0.00017878,-0.00003002,0.00032498,0. 00013619,0.00004781,0.00010168,0.11113556,-0.09509353,-0.20444376,-0.1 1415210,0.10980936,0.21311822,0.00283378,-0.00577694,-0.00380646,0.001 95052,0.00488108,-0.00125622,0.00010181,-0.00010426,0.00027462,0.00016 668,0.00008212,0.00012279,-0.02959474,-0.00155703,0.04062368,-0.000519 10,-0.00877656,0.01188425,0.03658620,0.00093400,-0.00077625,-0.0005858 0,0.00017316,0.00066263,-0.00020406,0.00003895,0.00008909,0.00006115,0 .00009402,-0.00002195,0.00000235,-0.01012455,-0.12334295,0.12314265,0. 00038799,0.00887673,-0.01408614,0.01710716,0.13181922,0.00156889,-0.00 161879,0.00063218,0.00031910,0.00167339,-0.00040778,-0.00015278,0.0000 0967,0.00001225,0.00005311,-0.00002537,0.00002743,0.04295622,0.1292620 7,-0.27197110,0.00081097,0.01070922,-0.01478601,-0.04192765,-0.1343124 6,0.28126234,-0.01380706,0.03137485,0.01066644,-0.03285206,-0.03906710 ,0.01347531,-0.00097897,0.00040402,-0.00078782,-0.00156865,-0.00030493 ,-0.00118489,-0.07375664,-0.04294852,0.01285046,0.00552910,0.01462589, 0.00083883,0.00573983,-0.00619456,0.00082519,0.16477129,0.01676661,-0. 04523796,-0.01761220,0.02507957,0.04328357,-0.01941620,0.00237407,-0.0 0025511,0.00148240,0.00200546,0.00028248,0.00172686,0.04317429,-0.3799 9204,0.01620731,-0.00912887,-0.01410833,-0.00233417,-0.00725501,-0.014 03498,-0.00390843,0.11860101,0.66834202,-0.00133654,0.01232357,0.00647 124,-0.00583890,-0.01151469,0.00428022,-0.00049111,0.00005934,-0.00024 208,-0.00046648,-0.00013302,-0.00074398,0.01286289,-0.01619970,-0.1042 9042,0.00037617,-0.02561556,0.00366612,0.00053514,0.02843275,0.0042232 7,-0.18036184,0.04569451,0.58582963,0.00053079,-0.00484383,-0.00191156 ,0.00162060,0.00391642,-0.00260220,0.00029301,0.00004853,0.00016523,0. 00029456,0.00015406,0.00019784,0.00553307,0.00914309,0.00035742,-0.003 97825,-0.00091284,-0.00255586,0.00576051,0.00185831,0.00134328,-0.0925 9953,-0.08329431,0.11389315,0.10132173,0.00027259,0.00085228,0.0002647 7,-0.00039653,-0.00085294,0.00018406,-0.00005237,-0.00003233,-0.000053 40,-0.00006075,0.00003514,-0.00008154,-0.01461123,-0.01411248,0.025615 80,0.00090864,0.00170445,0.00010354,-0.00116689,-0.00518582,-0.0011144 4,-0.07252133,-0.12112853,0.09628075,0.07566372,0.12947331,0.00069515, -0.00286620,-0.00111910,0.00071440,0.00259043,-0.00104320,0.00013621,- 0.00004771,0.00010167,0.00017876,0.00003015,0.00032497,0.00083690,0.00 233444,0.00366640,-0.00255571,-0.00010543,0.00021374,0.00214879,0.0001 7918,0.00197574,0.11106393,0.09517743,-0.20444453,-0.11406958,-0.10989 525,0.21311873,0.00195430,-0.00488018,-0.00125648,0.00283018,0.0057797 4,-0.00380683,0.00016682,-0.00008197,0.00012279,0.00010177,0.00010426, 0.00027467,0.00573010,0.00726966,0.00055617,0.00576095,0.00117497,0.00 214898,-0.00435136,-0.00080170,-0.00174826,-0.02960305,0.00162581,0.04 071436,-0.00052526,0.00876946,0.01187376,0.03661100,-0.00017222,0.0006 5892,0.00020315,-0.00093133,-0.00077270,0.00058297,-0.00009388,-0.0000 2207,-0.00000226,-0.00003894,0.00008914,-0.00006095,0.00620917,-0.0140 2482,-0.02843235,-0.00185026,-0.00518632,-0.00017768,0.00079721,0.0017 6998,0.00044513,0.01019333,-0.12333284,-0.12311205,-0.00039495,0.00888 293,0.01409509,-0.01717701,0.13179231,0.00032034,-0.00167312,-0.000407 79,0.00156766,0.00161992,0.00063220,0.00005309,0.00002541,0.00002743,- 0.00015277,-0.00000979,0.00001225,0.00082240,0.00390889,0.00422310,0.0 0134239,0.00111537,0.00197573,-0.00174790,-0.00044641,0.00087071,0.043 05138,-0.12922964,-0.27197332,0.00081891,-0.01070853,-0.01478602,-0.04 202672,0.13428086,0.28126461,-0.17466540,0.05675798,0.12238696,0.01734 625,0.06834899,-0.02049994,-0.00377365,0.00895692,0.01091894,0.0057677 6,-0.00170295,0.00296908,0.05625410,0.06924957,0.02026265,-0.01355164, -0.00259803,-0.00755222,-0.01405655,-0.00237659,-0.00310856,0.02903240 ,-0.06115250,0.01217245,-0.00524913,0.00093441,-0.00350957,-0.00576298 ,0.00094151,-0.00107389,0.24531292,0.11846829,-0.18774746,-0.08811329, 0.01783778,-0.03486792,-0.01594807,-0.01062071,0.01005274,0.00850732,- 0.00076566,-0.00551589,-0.00040190,0.01205902,-0.00880423,0.00445999,0 .00116020,0.00102176,0.00112610,0.00133082,0.00088984,0.00005998,-0.00 486746,-0.00376059,-0.00297115,0.00033015,-0.00073438,-0.00038564,-0.0 0060223,-0.00063526,0.00043545,-0.12363802,0.66414959,0.14251360,-0.07 590766,-0.18913021,-0.00338262,-0.01896586,0.01209075,0.01645916,-0.01 520371,-0.01151260,0.00249258,0.00167866,0.00289297,0.00229360,0.00327 012,-0.01291261,0.00325851,0.00016451,0.00061453,-0.00825217,-0.002421 93,-0.00262900,-0.00099075,0.00005705,-0.00267732,0.00024849,0.0003105 2,0.00011282,0.00031532,-0.00001883,0.00027287,-0.25585589,-0.02684134 ,0.53760466,-0.01098443,-0.00099941,0.02339386,-0.00455551,-0.00765024 ,-0.00034907,0.00205829,0.00342840,0.00613819,-0.00058136,-0.00016170, -0.00049334,-0.01258913,-0.00806406,-0.01092638,0.00012423,0.00002940, -0.00073290,-0.00023698,-0.00021370,0.00000237,-0.00348640,0.00691612, -0.00224307,0.00036368,-0.00015286,0.00034161,0.00077451,0.00007334,0. 00026860,-0.05064416,-0.02698105,0.08693904,0.07179078,0.00200905,0.01 436420,-0.01320134,-0.00162655,-0.00330908,0.00104427,0.00320818,-0.00 095804,-0.00067463,0.00009473,0.00012599,0.00041471,-0.00450874,-0.002 46302,-0.00313575,0.00079006,0.00014620,-0.00005011,-0.00003112,-0.000 13245,-0.00022449,-0.00151281,0.00173849,-0.00123634,-0.00003251,-0.00 002622,0.00008796,0.00016412,-0.00001732,0.00009282,-0.02306218,-0.092 74514,0.09094595,0.03175811,0.09266730,0.00278204,0.01140580,-0.009032 09,-0.00200643,-0.00176124,0.00092285,0.00314964,-0.00167237,0.0014575 3,-0.00032436,-0.00016587,-0.00017982,-0.00716643,-0.00561980,-0.00614 217,0.00044322,0.00037728,0.00108370,0.00006930,0.00008824,0.00029556, -0.00272035,0.00469637,-0.00085507,0.00020884,-0.00010474,0.00014080,0 .00047116,0.00001627,0.00015793,0.10159195,0.09174233,-0.27596839,-0.1 0036732,-0.09867074,0.28656447,0.00305098,0.02441323,-0.00363110,0.000 21401,0.00022530,0.00723284,-0.00246504,-0.00081635,-0.00335639,0.0002 3385,0.00148268,0.00022074,0.00089472,-0.00529174,0.00132669,0.0000388 2,-0.00001721,0.00047564,0.00075442,-0.00003070,-0.00013947,-0.0010264 3,0.00013929,-0.00047983,0.00002333,-0.00016204,-0.00004622,-0.0001469 4,-0.00016637,0.00000248,-0.03904561,0.00955925,0.00943700,0.00118742, -0.00934835,0.00084103,0.03667390,-0.00225391,-0.01202734,0.00383910,0 .00298577,0.00042775,-0.00103294,-0.00059180,0.00097100,-0.00094548,-0 .00003653,-0.00073753,0.00009535,0.00039425,-0.00023882,0.00060047,-0. 00036608,-0.00009758,0.00005325,-0.00006467,0.00000754,-0.00042296,0.0 0012024,-0.00024293,-0.00009180,-0.00004097,0.00005346,-0.00005945,-0. 00009938,0.00003217,0.00000364,0.01765965,-0.33662106,0.03451530,0.000 78396,-0.00720967,-0.00030918,-0.01835475,0.35537477,-0.00073697,-0.01 790907,0.00376616,0.00450762,-0.00195404,0.00204458,-0.00272430,-0.000 23239,-0.00117605,0.00016721,-0.00066697,0.00015453,-0.00067868,-0.004 21523,0.00031447,0.00021100,0.00012063,0.00008333,0.00048850,-0.000010 55,-0.00002880,-0.00116939,0.00089768,-0.00050386,-0.00000714,-0.00014 202,-0.00004353,0.00005697,-0.00015785,0.00009241,0.01154848,0.0339705 3,-0.05419982,-0.00128415,0.02644752,0.00024131,-0.01095098,-0.0357424 0,0.04979474,0.01741018,-0.06830969,-0.02051245,-0.17453533,-0.0567506 6,0.12232173,0.00576586,0.00171126,0.00296879,-0.00377480,-0.00896734, 0.01092521,0.02898381,0.06117604,0.01217093,-0.00524828,-0.00093773,-0 .00350994,-0.00576256,-0.00094527,-0.00107357,0.05631333,-0.06920057,0 .02026479,-0.01355243,0.00258726,-0.00755114,-0.01405728,0.00236555,-0 .00310839,-0.05295607,0.00595918,0.00540317,0.00657557,0.00246198,0.00 332585,-0.00058497,-0.00013405,0.00101625,0.24513037,-0.01779885,-0.03 493250,0.01593229,-0.11846086,-0.18788054,0.08820522,0.00077402,-0.005 51404,0.00040400,0.01061021,0.01005389,-0.00849893,0.00489169,-0.00371 140,0.00298006,-0.00033351,-0.00073534,0.00038303,0.00059839,-0.000635 50,-0.00043626,-0.01201049,-0.00886423,-0.00444474,-0.00117097,0.00102 281,-0.00113167,-0.00134180,0.00089056,-0.00006224,-0.00599565,-0.0041 4018,0.00517512,0.00081774,-0.00064889,0.00074805,-0.00158330,0.000108 24,-0.00027558,0.12333125,0.66433300,-0.00339702,0.01896293,0.01209132 ,0.14245636,0.07601447,-0.18912939,0.00249382,-0.00167694,0.00289296,0 .01644793,0.01521624,-0.01151261,-0.00099080,-0.00005808,-0.00267730,0 .00024874,-0.00031035,0.00011282,0.00031534,0.00001906,0.00027288,0.00 229569,-0.00326804,-0.01291246,0.00325861,-0.00016208,0.00061450,-0.00 825376,0.00241580,-0.00262887,0.00540720,-0.00517105,-0.00357540,-0.00 036303,-0.00285992,0.00034443,-0.00051364,-0.00038287,-0.00132775,-0.2 5587545,0.02665239,0.53760647,0.00021647,-0.00022558,0.00723204,0.0030 6743,-0.02440180,-0.00362862,0.00023494,-0.00148195,0.00022079,-0.0024 6610,0.00081383,-0.00335709,-0.00102622,-0.00013984,-0.00047986,0.0000 2318,0.00016203,-0.00004626,-0.00014713,0.00016623,0.00000248,0.000891 13,0.00529240,0.00132719,0.00003853,0.00001731,0.00047567,0.00075435,0 .00003126,-0.00013979,-0.00058627,0.00158279,-0.00051390,-0.00045649,- 0.00005936,-0.00042549,0.00065400,0.00010830,0.00000663,-0.03902563,-0 .00933926,0.00946249,0.03664672,-0.00298600,0.00042535,0.00103830,0.00 226507,-0.01204398,-0.00384204,0.00003725,-0.00073861,-0.00009520,0.00 058930,0.00097202,0.00094303,-0.00012082,-0.00024312,0.00009144,0.0000 4096,0.00005361,0.00005942,0.00009924,0.00003237,-0.00000364,-0.000393 39,-0.00023522,-0.00059949,0.00036617,-0.00009729,-0.00005290,0.000065 22,0.00000760,0.00042286,0.00013352,0.00010950,0.00038249,0.00010948,0 .00028002,0.00009456,-0.00010775,-0.00007997,0.00002515,-0.01743951,-0 .33664027,-0.03451243,0.01811901,0.35540095,0.00450616,0.00195733,0.00 204457,-0.00075019,0.01790842,0.00376638,0.00016672,0.00066709,0.00015 454,-0.00272447,0.00023040,-0.00117603,-0.00116871,-0.00089852,-0.0005 0384,-0.00000725,0.00014202,-0.00004353,0.00005685,0.00015789,0.000092 41,-0.00068176,0.00421462,0.00031452,0.00021108,-0.00012048,0.00008332 ,0.00048849,0.00001091,-0.00002880,0.00101602,0.00027636,-0.00132774,- 0.00045117,0.00015505,0.00047469,0.00000666,-0.00002515,0.00031358,0.0 1157340,-0.03396618,-0.05420078,-0.01097724,0.03573876,0.04979576,-0.0 0456242,0.00764933,-0.00034819,-0.01098357,0.00098023,0.02338395,-0.00 058141,0.00016118,-0.00049302,0.00206328,-0.00342622,0.00613765,-0.003 48246,-0.00691992,-0.00224405,0.00036356,0.00015314,0.00034168,0.00077 467,-0.00007276,0.00026867,-0.01259831,0.00805664,-0.01092838,0.000124 78,-0.00002939,-0.00073296,-0.00023712,0.00021360,0.00000222,0.0065780 2,-0.00081236,-0.00036515,0.00065999,-0.00030463,0.00012735,-0.0004564 6,-0.00011003,-0.00045105,-0.05068177,0.02701138,0.08700752,0.00118110 ,-0.00077774,-0.00126458,0.07183811,0.00162565,-0.00330220,-0.00104457 ,-0.00202797,0.01436343,0.01321904,-0.00009525,0.00012604,-0.00041508, -0.00320598,-0.00096300,0.00067916,0.00150899,0.00173449,0.00123468,0. 00003280,-0.00002608,-0.00008771,-0.00016354,-0.00001750,-0.00009263,0 .00450125,-0.00245379,0.00312761,-0.00079007,0.00014559,0.00004956,0.0 0003103,-0.00013227,0.00022448,-0.00245664,-0.00065132,0.00285962,0.00 030646,-0.00181236,-0.00086496,0.00005881,0.00027999,-0.00015539,0.023 09229,-0.09270561,-0.09087916,0.00935463,-0.00720297,-0.02644853,-0.03 177244,0.09261756,-0.00200774,0.00175969,0.00092284,0.00279056,-0.0114 0346,-0.00903209,-0.00032448,0.00016563,-0.00017982,0.00314838,0.00167 469,0.00145757,-0.00271688,-0.00469829,-0.00085513,0.00020879,0.000104 89,0.00014082,0.00047114,-0.00001593,0.00015792,-0.00717044,0.00561445 ,-0.00614195,0.00044348,-0.00037696,0.00108369,0.00006938,-0.00008820, 0.00029557,0.00332634,-0.00074562,0.00034448,0.00012674,0.00086502,0.0 0049427,-0.00042542,-0.00009488,0.00047469,0.10166082,-0.09166456,-0.2 7597082,0.00084096,0.00030968,0.00024094,-0.10044164,0.09859386,0.2865 6704||-0.00001070,-0.00000058,-0.00000414,-0.00001110,0.00000039,-0.00 000398,-0.00000111,-0.00000143,0.00000006,-0.00000113,0.00000139,0.,0. 00000091,-0.00000210,-0.00000577,-0.00000089,-0.00000253,-0.00000107,- 0.00000220,0.00000131,0.00000158,0.00000051,0.00000209,-0.00000605,-0. 00000050,0.00000248,-0.00000100,-0.00000240,-0.00000123,0.00000167,0.0 0000353,0.00000776,0.00000687,0.00000429,0.00000435,-0.00000001,0.0000 0622,-0.00000094,0.00000249,0.00000419,-0.00000750,0.00000697,0.000006 09,0.00000098,0.00000249,0.00000430,-0.00000445,-0.00000012|||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:09:30 2014.