Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41744/Gau-31287.inp -scrdir=/home/scan-user-1/run/41744/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 19-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5354006.cx1/rwf -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-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=-5,116=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=1,7=6,13=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=4,14=-1,18=20/3(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=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- PL1208 DFT OPTIMISATION BOAT TRANSITION STATE --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 6 B13 5 A12 4 D11 0 H 5 B14 4 A13 3 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.38143 B2 1.38149 B3 2.13841 B4 1.38157 B5 1.38157 B6 1.07426 B7 1.07394 B8 1.07644 B9 1.07425 B10 1.07433 B11 1.07396 B12 1.07391 B13 1.07422 B14 1.07645 B15 1.074 A1 121.64193 A2 103.38288 A3 103.41824 A4 121.6384 A5 118.83837 A6 119.65355 A7 117.47775 A8 118.86476 A9 91.39408 A10 119.61261 A11 101.03374 A12 118.86191 A13 117.48425 A14 119.5976 D1 -64.78074 D2 -0.02664 D3 64.74156 D4 -34.42319 D5 176.03295 D6 -93.75668 D7 34.52586 D8 120.0796 D9 -175.97676 D10 -124.44745 D11 34.5165 D12 -93.86721 D13 -175.97307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.139 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1384 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.074 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0765 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3703 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8384 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6536 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.4508 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0431 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6818 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6419 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4778 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4548 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3829 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8648 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 119.6126 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.4925 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 101.0362 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 114.6747 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4182 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 91.3941 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0337 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 118.8241 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6869 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 114.6676 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6384 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 117.4842 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 117.4627 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4069 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 91.3991 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0963 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 118.8619 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.5976 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 114.6958 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8177 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.7567 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.4232 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 167.0025 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 176.033 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 17.4586 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0616 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -120.2068 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.2826 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 120.068 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,14) -0.0772 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.5878 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.4305 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,14) 115.4243 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -0.0862 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7807 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.5259 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,12) -175.9768 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.7983 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -166.8951 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,12) -17.3977 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0266 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 120.0796 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.4475 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1979 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -0.0916 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 115.3813 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) 124.2992 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,11) -115.5946 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,13) -0.1216 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7416 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) -93.8672 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -34.4557 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,15) 166.9355 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 175.9948 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,15) 17.386 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.6925 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,14) 34.5165 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -175.9731 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,1) 93.9206 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,14) -166.8704 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,16) -17.3599 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381434 3 6 0 1.176124 0.000000 2.106178 4 6 0 2.062509 -1.882050 1.611204 5 6 0 1.151620 -2.445881 0.738793 6 6 0 0.885470 -1.883226 -0.494625 7 1 0 0.776242 0.531966 -0.518157 8 1 0 -0.931051 -0.064567 -0.531336 9 1 0 -0.889008 -0.348858 1.878108 10 1 0 2.024241 0.533220 1.718367 11 1 0 2.932410 -1.396346 1.209276 12 1 0 1.139301 -0.065508 3.177505 13 1 0 2.198129 -2.308457 2.587454 14 1 0 1.683036 -1.398356 -1.026347 15 1 0 0.409803 -3.106505 1.153562 16 1 0 0.124570 -2.311516 -1.119979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381434 0.000000 3 C 2.412312 1.381492 0.000000 4 C 3.223668 2.801580 2.138409 0.000000 5 C 2.802567 2.778768 2.802263 1.381566 0.000000 6 C 2.138984 2.801820 3.224158 2.412455 1.381571 7 H 1.074256 2.119902 2.707402 3.466429 3.253983 8 H 1.073938 2.128312 3.376512 4.105499 3.409018 9 H 2.106971 1.076440 2.106772 3.336671 3.140017 10 H 2.708258 2.120235 1.074254 2.417949 3.255161 11 H 3.465712 3.252453 2.416352 1.074329 2.119927 12 H 3.376217 2.127950 1.073960 2.570105 3.407880 13 H 4.105565 3.408113 2.570038 1.073909 2.128759 14 H 2.416898 3.253524 3.467718 2.708253 2.120243 15 H 3.339014 3.141693 3.338427 2.107169 1.076452 16 H 2.571571 3.408180 4.105723 3.376301 2.127891 6 7 8 9 10 6 C 0.000000 7 H 2.417775 0.000000 8 H 2.570723 1.808556 0.000000 9 H 3.336603 3.048113 2.426522 0.000000 10 H 3.468911 2.561160 3.761949 3.048048 0.000000 11 H 2.707452 3.369194 4.441812 4.018433 2.192526 12 H 4.105249 3.761211 4.247571 2.425440 1.808502 13 H 3.376849 4.442363 4.955165 3.724731 2.976689 14 H 1.074215 2.192413 2.976152 4.019044 3.373553 15 H 2.106938 4.020869 3.726949 3.133128 4.021568 16 H 1.073996 2.978632 2.551394 3.723962 4.444939 11 12 13 14 15 11 H 0.000000 12 H 2.976625 0.000000 13 H 1.808450 2.549529 0.000000 14 H 2.561044 4.443479 3.762069 0.000000 15 H 3.048162 3.725074 2.427146 3.048097 0.000000 16 H 3.761241 4.954049 4.247908 1.808713 2.425357 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 1.068263 -1.207244 0.178737 2 6 0 1.389016 -0.001636 -0.414548 3 6 0 1.070764 1.205067 0.177992 4 6 0 -1.067643 1.207283 0.178908 5 6 0 -1.389749 0.001632 -0.413863 6 6 0 -1.070720 -1.205170 0.178242 7 1 0 1.095143 -1.280885 1.250129 8 1 0 1.273203 -2.125458 -0.339169 9 1 0 1.564990 -0.001940 -1.476507 10 1 0 1.099281 1.280272 1.249231 11 1 0 -1.093245 1.280839 1.250410 12 1 0 1.277079 2.122111 -0.341484 13 1 0 -1.272445 2.125817 -0.338423 14 1 0 -1.097269 -1.280201 1.249505 15 1 0 -1.568136 0.001948 -1.475431 16 1 0 -1.278189 -2.122086 -0.341074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355883 3.7613917 2.3816761 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8660205371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540451729 A.U. after 13 cycles Convg = 0.3922D-08 -V/T = 2.0087 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.46D-02 6.98D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.18D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.35D-05. 19 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.90D-06. Inverted reduced A of dimension 199 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.17905 -10.17904 -10.17903 -10.17903 -10.16592 Alpha occ. eigenvalues -- -10.16589 -0.80365 -0.75955 -0.69102 -0.63886 Alpha occ. eigenvalues -- -0.56787 -0.52631 -0.48261 -0.45110 -0.43954 Alpha occ. eigenvalues -- -0.39936 -0.38160 -0.37389 -0.35292 -0.34430 Alpha occ. eigenvalues -- -0.33464 -0.23478 -0.20677 Alpha virt. eigenvalues -- 0.00081 0.02250 0.09749 0.11800 0.13195 Alpha virt. eigenvalues -- 0.14524 0.14702 0.17897 0.18946 0.19803 Alpha virt. eigenvalues -- 0.20302 0.23941 0.24203 0.26933 0.33055 Alpha virt. eigenvalues -- 0.36957 0.41452 0.48173 0.50563 0.54229 Alpha virt. eigenvalues -- 0.55711 0.55992 0.57927 0.61247 0.62072 Alpha virt. eigenvalues -- 0.64032 0.64991 0.67850 0.72228 0.74172 Alpha virt. eigenvalues -- 0.78737 0.80561 0.84657 0.86283 0.88308 Alpha virt. eigenvalues -- 0.88539 0.89224 0.90463 0.91756 0.93637 Alpha virt. eigenvalues -- 0.95238 0.96988 0.99363 1.02527 1.13219 Alpha virt. eigenvalues -- 1.15362 1.22143 1.24592 1.29264 1.42462 Alpha virt. eigenvalues -- 1.52147 1.55573 1.56384 1.63460 1.66402 Alpha virt. eigenvalues -- 1.73489 1.77572 1.82378 1.86814 1.91890 Alpha virt. eigenvalues -- 1.97174 2.03281 2.05862 2.07548 2.10143 Alpha virt. eigenvalues -- 2.10245 2.17942 2.19767 2.27012 2.27204 Alpha virt. eigenvalues -- 2.32457 2.33679 2.38864 2.52089 2.53120 Alpha virt. eigenvalues -- 2.59543 2.61019 2.77420 2.82971 2.87248 Alpha virt. eigenvalues -- 2.92538 4.14236 4.27739 4.31870 4.40383 Alpha virt. eigenvalues -- 4.43170 4.54725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096569 0.576000 -0.041954 -0.025199 -0.029171 0.108832 2 C 0.576000 4.718402 0.575765 -0.029206 -0.050234 -0.029145 3 C -0.041954 0.575765 5.096854 0.108994 -0.029181 -0.025208 4 C -0.025199 -0.029206 0.108994 5.096620 0.575828 -0.041906 5 C -0.029171 -0.050234 -0.029181 0.575828 4.718541 0.575874 6 C 0.108832 -0.029145 -0.025208 -0.041906 0.575874 5.096717 7 H 0.372710 -0.035304 -0.009740 0.001413 -0.001674 -0.014708 8 H 0.366580 -0.025947 0.005725 0.000258 0.000407 -0.008904 9 H -0.056181 0.380621 -0.056197 0.000438 -0.001401 0.000429 10 H -0.009739 -0.035254 0.372726 -0.014717 -0.001663 0.001406 11 H 0.001416 -0.001694 -0.014736 0.372696 -0.035281 -0.009739 12 H 0.005726 -0.025963 0.366562 -0.008920 0.000405 0.000258 13 H 0.000258 0.000412 -0.008933 0.366583 -0.025933 0.005721 14 H -0.014727 -0.001687 0.001412 -0.009734 -0.035254 0.372719 15 H 0.000439 -0.001413 0.000436 -0.056203 0.380623 -0.056192 16 H -0.008882 0.000408 0.000258 0.005723 -0.025971 0.366555 7 8 9 10 11 12 1 C 0.372710 0.366580 -0.056181 -0.009739 0.001416 0.005726 2 C -0.035304 -0.025947 0.380621 -0.035254 -0.001694 -0.025963 3 C -0.009740 0.005725 -0.056197 0.372726 -0.014736 0.366562 4 C 0.001413 0.000258 0.000438 -0.014717 0.372696 -0.008920 5 C -0.001674 0.000407 -0.001401 -0.001663 -0.035281 0.000405 6 C -0.014708 -0.008904 0.000429 0.001406 -0.009739 0.000258 7 H 0.574921 -0.042035 0.006183 0.005328 -0.000227 -0.000053 8 H -0.042035 0.567312 -0.007509 -0.000054 -0.000011 -0.000240 9 H 0.006183 -0.007509 0.619602 0.006181 -0.000072 -0.007525 10 H 0.005328 -0.000054 0.006181 0.574797 -0.005157 -0.042032 11 H -0.000227 -0.000011 -0.000072 -0.005157 0.574941 0.001120 12 H -0.000053 -0.000240 -0.007525 -0.042032 0.001120 0.567401 13 H -0.000011 -0.000002 0.000077 0.001119 -0.042045 -0.002182 14 H -0.005150 0.001115 -0.000072 -0.000226 0.005325 -0.000011 15 H -0.000072 0.000076 -0.000459 -0.000072 0.006182 0.000078 16 H 0.001119 -0.002174 0.000078 -0.000011 -0.000053 -0.000002 13 14 15 16 1 C 0.000258 -0.014727 0.000439 -0.008882 2 C 0.000412 -0.001687 -0.001413 0.000408 3 C -0.008933 0.001412 0.000436 0.000258 4 C 0.366583 -0.009734 -0.056203 0.005723 5 C -0.025933 -0.035254 0.380623 -0.025971 6 C 0.005721 0.372719 -0.056192 0.366555 7 H -0.000011 -0.005150 -0.000072 0.001119 8 H -0.000002 0.001115 0.000076 -0.002174 9 H 0.000077 -0.000072 -0.000459 0.000078 10 H 0.001119 -0.000226 -0.000072 -0.000011 11 H -0.042045 0.005325 0.006182 -0.000053 12 H -0.002182 -0.000011 0.000078 -0.000002 13 H 0.567318 -0.000054 -0.007502 -0.000240 14 H -0.000054 0.574785 0.006180 -0.042013 15 H -0.007502 0.006180 0.619640 -0.007525 16 H -0.000240 -0.042013 -0.007525 0.567397 Mulliken atomic charges: 1 1 C -0.342676 2 C -0.015761 3 C -0.342783 4 C -0.342667 5 C -0.015914 6 C -0.342708 7 H 0.147298 8 H 0.145402 9 H 0.115807 10 H 0.147368 11 H 0.147334 12 H 0.145377 13 H 0.145415 14 H 0.147391 15 H 0.115785 16 H 0.145332 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049976 2 C 0.100047 3 C -0.050038 4 C -0.049918 5 C 0.099871 6 C -0.049985 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861363 2 C -0.424879 3 C -0.861598 4 C -0.861262 5 C -0.425381 6 C -0.861575 7 H 0.377771 8 H 0.496133 9 H 0.399954 10 H 0.378315 11 H 0.377607 12 H 0.495809 13 H 0.496148 14 H 0.378001 15 H 0.400347 16 H 0.495973 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012541 2 C -0.024925 3 C 0.012526 4 C 0.012493 5 C -0.025034 6 C 0.012399 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.3108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0007 Z= 0.0572 Tot= 0.0572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6526 YY= -35.5384 ZZ= -35.4716 XY= 0.0083 XZ= 0.0057 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7650 YY= 2.3492 ZZ= 2.4159 XY= 0.0083 XZ= 0.0057 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0063 ZZZ= 1.1653 XYY= 0.0005 XXY= -0.0038 XXZ= -2.1551 XZZ= 0.0037 YZZ= -0.0006 YYZ= -1.5936 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.0694 YYYY= -311.9122 ZZZZ= -93.8112 XXXY= 0.0540 XXXZ= 0.0377 YYYX= -0.0010 YYYZ= 0.0008 ZZZX= 0.0080 ZZZY= -0.0007 XXYY= -115.8273 XXZZ= -75.4848 YYZZ= -68.7193 XXYZ= 0.0047 YYXZ= 0.0064 ZZXY= 0.0150 N-N= 2.288660205371D+02 E-N=-1.000152120097D+03 KE= 2.325254486000D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.681 0.029 133.306 0.020 -0.010 79.747 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 -0.001007197 -0.002676152 -0.001873587 2 6 -0.002220886 0.009562453 0.001190456 3 6 0.001081247 -0.002728855 0.001914485 4 6 -0.000832096 0.001664593 0.002842631 5 6 0.005768203 -0.007314023 -0.003220260 6 6 -0.002984647 0.001407611 -0.000699043 7 1 0.006062037 0.004893088 -0.004573499 8 1 -0.008136203 0.000730951 -0.004908375 9 1 -0.008244077 -0.003938515 0.004578671 10 1 0.007069234 0.004877465 -0.002784779 11 1 0.007651999 0.003549923 -0.003094256 12 1 -0.000070954 0.000754417 0.009499247 13 1 0.002286747 -0.004393702 0.008162608 14 1 0.006680187 0.003597587 -0.004926523 15 1 -0.007387949 -0.005698463 0.004150252 16 1 -0.005715646 -0.004288379 -0.006258028 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562453 RMS 0.004871790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012929080 RMS 0.004346817 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03708 0.00248 0.00747 0.00944 0.01300 Eigenvalues --- 0.01492 0.02543 0.02669 0.03231 0.03336 Eigenvalues --- 0.03977 0.04151 0.04428 0.05095 0.05421 Eigenvalues --- 0.05568 0.05582 0.05663 0.05905 0.06191 Eigenvalues --- 0.07175 0.07253 0.08438 0.11019 0.11046 Eigenvalues --- 0.12224 0.13672 0.18832 0.37737 0.37988 Eigenvalues --- 0.38198 0.38321 0.38578 0.38808 0.38865 Eigenvalues --- 0.38871 0.38883 0.39093 0.40936 0.46145 Eigenvalues --- 0.46423 0.54981 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D20 1 -0.56576 0.56572 -0.12140 -0.12137 0.12115 D4 D38 D33 D17 D3 1 0.12084 -0.11927 -0.11919 0.11891 0.11876 RFO step: Lambda0=2.644260488D-08 Lambda=-4.90935841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02888462 RMS(Int)= 0.00011579 Iteration 2 RMS(Cart)= 0.00010849 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.01286 0.00000 0.02237 0.02237 2.63291 R2 4.04209 0.00654 0.00000 0.09084 0.09084 4.13293 R3 2.03005 0.00901 0.00000 0.02284 0.02284 2.05289 R4 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R5 2.61064 0.01293 0.00000 0.02229 0.02229 2.63293 R6 2.03418 0.01020 0.00000 0.02630 0.02630 2.06047 R7 4.04101 0.00653 0.00000 0.09194 0.09194 4.13295 R8 2.03005 0.00901 0.00000 0.02284 0.02284 2.05288 R9 2.02949 0.00943 0.00000 0.02364 0.02364 2.05313 R10 2.61078 0.01284 0.00000 0.02212 0.02212 2.63291 R11 2.03019 0.00896 0.00000 0.02272 0.02272 2.05290 R12 2.02939 0.00945 0.00000 0.02372 0.02372 2.05311 R13 2.61079 0.01282 0.00000 0.02218 0.02218 2.63297 R14 2.03420 0.01019 0.00000 0.02628 0.02628 2.06047 R15 2.02997 0.00902 0.00000 0.02290 0.02290 2.05288 R16 2.02956 0.00940 0.00000 0.02358 0.02358 2.05314 A1 1.80415 0.00057 0.00000 0.00507 0.00499 1.80914 A2 2.07412 -0.00009 0.00000 0.00013 0.00014 2.07426 A3 2.08835 -0.00013 0.00000 -0.00022 -0.00032 2.08803 A4 1.59612 -0.00050 0.00000 -0.01010 -0.01008 1.58604 A5 1.76353 0.00093 0.00000 0.01486 0.01485 1.77839 A6 2.00157 -0.00033 0.00000 -0.00545 -0.00541 1.99616 A7 2.12305 0.00043 0.00000 0.00778 0.00775 2.13080 A8 2.05037 -0.00040 0.00000 -0.00540 -0.00540 2.04497 A9 2.04997 -0.00036 0.00000 -0.00504 -0.00503 2.04494 A10 1.80437 0.00058 0.00000 0.00488 0.00480 1.80918 A11 2.07458 -0.00010 0.00000 -0.00014 -0.00013 2.07445 A12 2.08763 -0.00012 0.00000 0.00030 0.00020 2.08783 A13 1.59684 -0.00052 0.00000 -0.01091 -0.01089 1.58596 A14 1.76341 0.00094 0.00000 0.01511 0.01511 1.77852 A15 2.00145 -0.00033 0.00000 -0.00536 -0.00531 1.99614 A16 1.80499 0.00058 0.00000 0.00435 0.00429 1.80927 A17 1.59513 -0.00046 0.00000 -0.00936 -0.00933 1.58579 A18 1.76337 0.00094 0.00000 0.01501 0.01501 1.77838 A19 2.07387 -0.00009 0.00000 0.00038 0.00038 2.07425 A20 2.08893 -0.00017 0.00000 -0.00073 -0.00082 2.08811 A21 2.00133 -0.00031 0.00000 -0.00522 -0.00519 1.99614 A22 2.12299 0.00044 0.00000 0.00787 0.00784 2.13083 A23 2.05049 -0.00040 0.00000 -0.00549 -0.00549 2.04499 A24 2.05011 -0.00036 0.00000 -0.00515 -0.00515 2.04496 A25 1.80479 0.00058 0.00000 0.00459 0.00452 1.80931 A26 1.59522 -0.00048 0.00000 -0.00954 -0.00951 1.58570 A27 1.76446 0.00089 0.00000 0.01429 0.01429 1.77875 A28 2.07453 -0.00011 0.00000 -0.00013 -0.00013 2.07440 A29 2.08737 -0.00009 0.00000 0.00053 0.00044 2.08781 A30 2.00182 -0.00034 0.00000 -0.00572 -0.00568 1.99614 D1 1.13128 -0.00146 0.00000 -0.01469 -0.01470 1.11658 D2 -1.63636 -0.00041 0.00000 -0.00551 -0.00551 -1.64187 D3 -0.60080 -0.00118 0.00000 -0.00574 -0.00574 -0.60654 D4 2.91474 -0.00013 0.00000 0.00344 0.00345 2.91819 D5 3.07235 0.00004 0.00000 0.00727 0.00725 3.07960 D6 0.30471 0.00108 0.00000 0.01645 0.01644 0.32115 D7 -0.00108 -0.00002 0.00000 0.00015 0.00015 -0.00093 D8 -2.09800 0.00014 0.00000 0.00228 0.00230 -2.09570 D9 2.16914 0.00050 0.00000 0.00861 0.00869 2.17783 D10 2.09558 -0.00016 0.00000 -0.00180 -0.00182 2.09377 D11 -0.00135 0.00000 0.00000 0.00034 0.00034 -0.00101 D12 -2.01739 0.00036 0.00000 0.00667 0.00672 -2.01067 D13 -2.17172 -0.00049 0.00000 -0.00790 -0.00797 -2.17970 D14 2.01453 -0.00034 0.00000 -0.00576 -0.00582 2.00871 D15 -0.00151 0.00002 0.00000 0.00057 0.00056 -0.00094 D16 -1.13064 0.00148 0.00000 0.01484 0.01485 -1.11578 D17 0.60259 0.00117 0.00000 0.00473 0.00473 0.60732 D18 -3.07137 -0.00004 0.00000 -0.00754 -0.00752 -3.07889 D19 1.63709 0.00042 0.00000 0.00559 0.00559 1.64268 D20 -2.91287 0.00011 0.00000 -0.00452 -0.00453 -2.91740 D21 -0.30365 -0.00110 0.00000 -0.01679 -0.01678 -0.32043 D22 -0.00046 -0.00003 0.00000 -0.00028 -0.00028 -0.00075 D23 2.09578 -0.00015 0.00000 -0.00187 -0.00190 2.09389 D24 -2.17202 -0.00047 0.00000 -0.00756 -0.00764 -2.17965 D25 -2.09785 0.00013 0.00000 0.00222 0.00223 -2.09562 D26 -0.00160 0.00001 0.00000 0.00062 0.00062 -0.00098 D27 2.01378 -0.00031 0.00000 -0.00507 -0.00512 2.00866 D28 2.16943 0.00047 0.00000 0.00837 0.00845 2.17788 D29 -2.01751 0.00035 0.00000 0.00677 0.00683 -2.01068 D30 -0.00212 0.00003 0.00000 0.00108 0.00109 -0.00103 D31 1.12995 -0.00142 0.00000 -0.01369 -0.01370 1.11625 D32 -1.63829 -0.00038 0.00000 -0.00413 -0.00413 -1.64242 D33 -0.60137 -0.00119 0.00000 -0.00529 -0.00529 -0.60665 D34 2.91357 -0.00015 0.00000 0.00428 0.00429 2.91786 D35 3.07169 0.00007 0.00000 0.00773 0.00771 3.07940 D36 0.30344 0.00112 0.00000 0.01729 0.01728 0.32073 D37 -1.12910 0.00144 0.00000 0.01363 0.01365 -1.11545 D38 0.60243 0.00117 0.00000 0.00499 0.00499 0.60741 D39 -3.07131 -0.00004 0.00000 -0.00764 -0.00762 -3.07893 D40 1.63922 0.00039 0.00000 0.00400 0.00400 1.64323 D41 -2.91244 0.00013 0.00000 -0.00464 -0.00466 -2.91709 D42 -0.30299 -0.00109 0.00000 -0.01728 -0.01727 -0.32026 Item Value Threshold Converged? Maximum Force 0.012929 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.076602 0.001800 NO RMS Displacement 0.028891 0.001200 NO Predicted change in Energy=-2.525855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017638 0.020204 -0.004978 2 6 0 -0.012253 0.030362 1.388248 3 6 0 1.170965 0.020538 2.123874 4 6 0 2.077984 -1.904048 1.617395 5 6 0 1.167253 -2.473783 0.730161 6 6 0 0.888163 -1.905116 -0.510818 7 1 0 0.769063 0.548650 -0.536006 8 1 0 -0.962912 -0.030054 -0.538210 9 1 0 -0.914636 -0.317002 1.892149 10 1 0 2.035625 0.549565 1.733200 11 1 0 2.955784 -1.403810 1.218164 12 1 0 1.128712 -0.030142 3.208339 13 1 0 2.222520 -2.348499 2.598195 14 1 0 1.687832 -1.405543 -1.050339 15 1 0 0.418772 -3.147041 1.148940 16 1 0 0.128161 -2.350366 -1.146877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.438194 1.393286 0.000000 4 C 3.275130 2.857192 2.187061 0.000000 5 C 2.857336 2.845181 2.857286 1.393274 0.000000 6 C 2.187054 2.857145 3.275625 2.438230 1.393306 7 H 1.086345 2.140521 2.741422 3.516552 3.301035 8 H 1.086464 2.149103 3.412137 4.171994 3.481117 9 H 2.125419 1.090355 2.125408 3.398526 3.214993 10 H 2.741784 2.140647 1.086340 2.456709 3.301634 11 H 3.516409 3.300760 2.456554 1.086349 2.140521 12 H 3.412046 2.148998 1.086470 2.635099 3.480550 13 H 4.171998 3.480971 2.634973 1.086460 2.149147 14 H 2.456454 3.301336 3.518024 2.741812 2.140635 15 H 3.399032 3.215422 3.398506 2.125433 1.090356 16 H 2.635298 3.480581 4.172103 3.412068 2.149004 6 7 8 9 10 6 C 0.000000 7 H 2.456784 0.000000 8 H 2.634973 1.826099 0.000000 9 H 3.398005 3.078983 2.447716 0.000000 10 H 3.518201 2.598746 3.806112 3.079001 0.000000 11 H 2.741485 3.416279 4.508684 4.076218 2.219825 12 H 4.171992 3.805847 4.290864 2.447430 1.826085 13 H 3.412192 4.508795 5.035791 3.803581 3.030168 14 H 1.086336 2.219808 3.029965 4.076273 3.419283 15 H 2.125442 4.076749 3.804094 3.215502 4.076821 16 H 1.086473 3.031207 2.635292 3.802325 4.510306 11 12 13 14 15 11 H 0.000000 12 H 3.030833 0.000000 13 H 1.826088 2.635046 0.000000 14 H 2.598810 4.510065 3.806161 0.000000 15 H 3.078973 3.802656 2.447757 3.078986 0.000000 16 H 3.805895 5.035121 4.290910 1.826084 2.447432 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 1.092852 -1.219574 0.177470 2 6 0 1.422520 -0.000865 -0.411834 3 6 0 1.094282 1.218620 0.176692 4 6 0 -1.092779 1.219584 0.177504 5 6 0 -1.422661 0.000869 -0.411667 6 6 0 -1.094202 -1.218645 0.176723 7 1 0 1.109008 -1.299309 1.260764 8 1 0 1.316562 -2.146271 -0.343672 9 1 0 1.607375 -0.001300 -1.486405 10 1 0 1.111192 1.299436 1.259890 11 1 0 -1.108634 1.299350 1.260805 12 1 0 1.318562 2.144592 -0.345506 13 1 0 -1.316483 2.146312 -0.343580 14 1 0 -1.110800 -1.299459 1.259922 15 1 0 -1.608127 0.001311 -1.486134 16 1 0 -1.318729 -2.144597 -0.345410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485956 3.6086350 2.2988017 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6944051832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543057250 A.U. after 12 cycles Convg = 0.3553D-08 -V/T = 2.0101 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 -0.000344013 0.000178994 0.000159380 2 6 -0.000011984 0.000938606 0.000006537 3 6 -0.000325876 0.000175297 0.000220662 4 6 -0.000021327 -0.000399075 0.000037524 5 6 0.000673412 -0.000535145 -0.000377367 6 6 -0.000058833 -0.000420208 0.000009658 7 1 0.000268851 0.000207420 -0.000221641 8 1 -0.000375791 0.000167573 -0.000225751 9 1 -0.000390914 -0.000271099 0.000215828 10 1 0.000328297 0.000201250 -0.000123196 11 1 0.000343882 0.000169073 -0.000121215 12 1 0.000001955 0.000176671 0.000437879 13 1 0.000202229 -0.000282737 0.000319963 14 1 0.000288851 0.000177140 -0.000225162 15 1 -0.000417144 -0.000214480 0.000234902 16 1 -0.000161595 -0.000269281 -0.000348002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938606 RMS 0.000308061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001014149 RMS 0.000250780 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03707 0.00248 0.00747 0.00935 0.01300 Eigenvalues --- 0.01493 0.02543 0.02669 0.03233 0.03336 Eigenvalues --- 0.03977 0.04151 0.04428 0.05095 0.05421 Eigenvalues --- 0.05563 0.05568 0.05663 0.05900 0.06191 Eigenvalues --- 0.07076 0.07253 0.08257 0.11018 0.11045 Eigenvalues --- 0.12224 0.13670 0.18789 0.37737 0.37860 Eigenvalues --- 0.38198 0.38321 0.38578 0.38808 0.38821 Eigenvalues --- 0.38870 0.38882 0.38892 0.40936 0.46140 Eigenvalues --- 0.46420 0.54701 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D20 1 0.56689 -0.56679 0.12146 0.12144 -0.12123 D4 D38 D33 D17 D3 1 -0.12093 0.11938 0.11930 -0.11903 -0.11890 RFO step: Lambda0=8.670396345D-11 Lambda=-6.00584188D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00540444 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00052 0.00000 0.00014 0.00014 2.63305 R2 4.13293 0.00101 0.00000 0.02986 0.02986 4.16279 R3 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R4 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R5 2.63293 0.00053 0.00000 0.00012 0.00012 2.63305 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13295 0.00101 0.00000 0.02984 0.02984 4.16279 R8 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R9 2.05313 0.00043 0.00000 0.00105 0.00105 2.05418 R10 2.63291 0.00052 0.00000 0.00014 0.00014 2.63304 R11 2.05290 0.00040 0.00000 0.00101 0.00101 2.05391 R12 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R13 2.63297 0.00052 0.00000 0.00009 0.00009 2.63305 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00041 0.00000 0.00103 0.00103 2.05391 R16 2.05314 0.00043 0.00000 0.00104 0.00104 2.05418 A1 1.80914 0.00009 0.00000 -0.00225 -0.00225 1.80689 A2 2.07426 -0.00001 0.00000 0.00137 0.00135 2.07561 A3 2.08803 -0.00003 0.00000 0.00134 0.00133 2.08936 A4 1.58604 -0.00010 0.00000 -0.00523 -0.00523 1.58081 A5 1.77839 0.00014 0.00000 0.00091 0.00091 1.77930 A6 1.99616 -0.00003 0.00000 0.00065 0.00064 1.99681 A7 2.13080 0.00001 0.00000 0.00281 0.00281 2.13361 A8 2.04497 -0.00002 0.00000 -0.00048 -0.00048 2.04449 A9 2.04494 -0.00002 0.00000 -0.00044 -0.00045 2.04449 A10 1.80918 0.00009 0.00000 -0.00228 -0.00228 1.80690 A11 2.07445 -0.00001 0.00000 0.00119 0.00117 2.07562 A12 2.08783 -0.00003 0.00000 0.00152 0.00152 2.08935 A13 1.58596 -0.00011 0.00000 -0.00517 -0.00517 1.58079 A14 1.77852 0.00014 0.00000 0.00081 0.00081 1.77933 A15 1.99614 -0.00003 0.00000 0.00067 0.00066 1.99680 A16 1.80927 0.00008 0.00000 -0.00237 -0.00236 1.80691 A17 1.58579 -0.00010 0.00000 -0.00502 -0.00502 1.58078 A18 1.77838 0.00014 0.00000 0.00091 0.00091 1.77929 A19 2.07425 -0.00001 0.00000 0.00138 0.00136 2.07561 A20 2.08811 -0.00003 0.00000 0.00127 0.00126 2.08937 A21 1.99614 -0.00003 0.00000 0.00067 0.00066 1.99681 A22 2.13083 0.00001 0.00000 0.00278 0.00278 2.13361 A23 2.04499 -0.00002 0.00000 -0.00050 -0.00050 2.04449 A24 2.04496 -0.00002 0.00000 -0.00047 -0.00047 2.04449 A25 1.80931 0.00009 0.00000 -0.00240 -0.00240 1.80691 A26 1.58570 -0.00010 0.00000 -0.00495 -0.00495 1.58076 A27 1.77875 0.00013 0.00000 0.00061 0.00061 1.77936 A28 2.07440 -0.00001 0.00000 0.00123 0.00121 2.07562 A29 2.08781 -0.00003 0.00000 0.00154 0.00154 2.08935 A30 1.99614 -0.00003 0.00000 0.00067 0.00066 1.99680 D1 1.11658 -0.00019 0.00000 0.00285 0.00286 1.11944 D2 -1.64187 -0.00006 0.00000 -0.00258 -0.00258 -1.64446 D3 -0.60654 -0.00012 0.00000 0.00996 0.00997 -0.59657 D4 2.91819 0.00001 0.00000 0.00453 0.00453 2.92272 D5 3.07960 0.00003 0.00000 0.00304 0.00304 3.08265 D6 0.32115 0.00015 0.00000 -0.00239 -0.00239 0.31875 D7 -0.00093 0.00000 0.00000 0.00079 0.00079 -0.00014 D8 -2.09570 0.00003 0.00000 0.00132 0.00132 -2.09439 D9 2.17783 0.00007 0.00000 0.00176 0.00175 2.17958 D10 2.09377 -0.00003 0.00000 0.00034 0.00035 2.09412 D11 -0.00101 0.00000 0.00000 0.00088 0.00088 -0.00013 D12 -2.01067 0.00004 0.00000 0.00131 0.00131 -2.00935 D13 -2.17970 -0.00006 0.00000 -0.00014 -0.00014 -2.17983 D14 2.00871 -0.00004 0.00000 0.00039 0.00039 2.00910 D15 -0.00094 0.00000 0.00000 0.00082 0.00083 -0.00012 D16 -1.11578 0.00019 0.00000 -0.00353 -0.00353 -1.11932 D17 0.60732 0.00011 0.00000 -0.01065 -0.01065 0.59667 D18 -3.07889 -0.00003 0.00000 -0.00367 -0.00367 -3.08257 D19 1.64268 0.00006 0.00000 0.00189 0.00190 1.64458 D20 -2.91740 -0.00001 0.00000 -0.00522 -0.00522 -2.92262 D21 -0.32043 -0.00016 0.00000 0.00175 0.00176 -0.31867 D22 -0.00075 0.00000 0.00000 0.00063 0.00063 -0.00012 D23 2.09389 -0.00003 0.00000 0.00023 0.00024 2.09413 D24 -2.17965 -0.00006 0.00000 -0.00018 -0.00017 -2.17983 D25 -2.09562 0.00003 0.00000 0.00125 0.00124 -2.09437 D26 -0.00098 0.00000 0.00000 0.00086 0.00086 -0.00013 D27 2.00866 -0.00003 0.00000 0.00045 0.00044 2.00910 D28 2.17788 0.00007 0.00000 0.00171 0.00171 2.17958 D29 -2.01068 0.00004 0.00000 0.00132 0.00132 -2.00936 D30 -0.00103 0.00001 0.00000 0.00090 0.00090 -0.00013 D31 1.11625 -0.00019 0.00000 0.00315 0.00315 1.11940 D32 -1.64242 -0.00006 0.00000 -0.00206 -0.00206 -1.64448 D33 -0.60665 -0.00012 0.00000 0.01007 0.01007 -0.59658 D34 2.91786 0.00001 0.00000 0.00485 0.00486 2.92272 D35 3.07940 0.00003 0.00000 0.00323 0.00323 3.08262 D36 0.32073 0.00016 0.00000 -0.00199 -0.00199 0.31873 D37 -1.11545 0.00018 0.00000 -0.00383 -0.00383 -1.11928 D38 0.60741 0.00011 0.00000 -0.01073 -0.01073 0.59668 D39 -3.07893 -0.00003 0.00000 -0.00364 -0.00364 -3.08258 D40 1.64323 0.00006 0.00000 0.00138 0.00138 1.64461 D41 -2.91709 -0.00001 0.00000 -0.00552 -0.00552 -2.92262 D42 -0.32026 -0.00016 0.00000 0.00156 0.00157 -0.31869 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.015738 0.001800 NO RMS Displacement 0.005407 0.001200 NO Predicted change in Energy=-3.010826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021908 0.026887 -0.003858 2 6 0 -0.014238 0.034554 1.389447 3 6 0 1.168219 0.027463 2.126447 4 6 0 2.081478 -1.911269 1.616702 5 6 0 1.169202 -2.477948 0.728987 6 6 0 0.891171 -1.911956 -0.513503 7 1 0 0.767196 0.550950 -0.536764 8 1 0 -0.967817 -0.022751 -0.537164 9 1 0 -0.917391 -0.312209 1.894100 10 1 0 2.035575 0.551641 1.733708 11 1 0 2.957774 -1.406189 1.218815 12 1 0 1.126447 -0.021814 3.211551 13 1 0 2.226411 -2.356577 2.597680 14 1 0 1.689193 -1.407003 -1.051552 15 1 0 0.420304 -3.152082 1.147672 16 1 0 0.131778 -2.357782 -1.150830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.440205 1.393350 0.000000 4 C 3.287384 2.868780 2.202853 0.000000 5 C 2.868798 2.854716 2.868794 1.393345 0.000000 6 C 2.202853 2.868778 3.287467 2.440206 1.393352 7 H 1.086883 2.141867 2.743638 3.525234 3.307258 8 H 1.087025 2.150448 3.414674 4.183759 3.492561 9 H 2.125822 1.091147 2.125824 3.409862 3.225180 10 H 2.743672 2.141875 1.086882 2.466115 3.307337 11 H 3.525215 3.307221 2.466102 1.086882 2.141865 12 H 3.414667 2.150443 1.087025 2.650598 3.492499 13 H 4.183759 3.492541 2.650561 1.087025 2.150450 14 H 2.466084 3.307301 3.525449 2.743675 2.141876 15 H 3.409900 3.225202 3.409822 2.125819 1.091148 16 H 2.650625 3.492506 4.183796 3.414666 2.150442 6 7 8 9 10 6 C 0.000000 7 H 2.466134 0.000000 8 H 2.650564 1.827402 0.000000 9 H 3.409786 3.080904 2.448953 0.000000 10 H 3.525468 2.600736 3.808824 3.080903 0.000000 11 H 2.743643 3.422146 4.517480 4.082854 2.224560 12 H 4.183781 3.808804 4.294044 2.448935 1.827399 13 H 3.414677 4.517495 5.047483 3.815489 3.039835 14 H 1.086882 2.224560 3.039811 4.082856 3.422564 15 H 2.125825 4.082904 3.815530 3.226680 4.082904 16 H 1.087026 3.039993 2.652935 3.815327 4.517714 11 12 13 14 15 11 H 0.000000 12 H 3.039942 0.000000 13 H 1.827401 2.652899 0.000000 14 H 2.600744 4.517686 3.808831 0.000000 15 H 3.080902 3.815339 2.448954 3.080904 0.000000 16 H 3.808806 5.047424 4.294045 1.827396 2.448933 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 -1.101310 1.220184 0.177052 2 6 0 -1.427349 0.000143 -0.411689 3 6 0 -1.101551 -1.220021 0.176935 4 6 0 1.101303 -1.220183 0.177056 5 6 0 1.427367 -0.000145 -0.411671 6 6 0 1.101543 1.220023 0.176937 7 1 0 -1.112129 1.300380 1.260918 8 1 0 -1.326274 2.147155 -0.344234 9 1 0 -1.613312 0.000213 -1.486873 10 1 0 -1.112476 -1.300356 1.260790 11 1 0 1.112083 -1.300382 1.260921 12 1 0 -1.326635 -2.146888 -0.344484 13 1 0 1.326264 -2.147158 -0.344225 14 1 0 1.112431 1.300361 1.260791 15 1 0 1.613368 -0.000216 -1.486849 16 1 0 1.326661 2.146887 -0.344474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423638 3.5750574 2.2835879 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2349874190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543091866 A.U. after 13 cycles Convg = 0.3818D-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 -0.000044913 0.000073971 0.000033371 2 6 -0.000044229 0.000124804 0.000025598 3 6 -0.000052787 0.000075128 0.000019116 4 6 0.000026374 -0.000085393 -0.000021569 5 6 0.000063368 -0.000110869 -0.000038044 6 6 0.000034645 -0.000086841 -0.000008242 7 1 -0.000015255 0.000005345 0.000010907 8 1 0.000008935 0.000031274 0.000019310 9 1 0.000011821 -0.000001258 -0.000006691 10 1 -0.000017007 0.000004610 0.000006489 11 1 -0.000005372 -0.000019124 0.000000657 12 1 -0.000011508 0.000031530 -0.000017738 13 1 0.000011644 -0.000019116 -0.000031119 14 1 -0.000003404 -0.000018348 0.000004991 15 1 0.000005826 0.000011935 -0.000003252 16 1 0.000031862 -0.000017647 0.000006215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124804 RMS 0.000040359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197110 RMS 0.000034617 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03707 0.00248 0.00747 0.00879 0.01300 Eigenvalues --- 0.01497 0.02543 0.02669 0.03224 0.03336 Eigenvalues --- 0.03977 0.04151 0.04428 0.05095 0.05421 Eigenvalues --- 0.05503 0.05568 0.05663 0.05897 0.06191 Eigenvalues --- 0.06863 0.07253 0.08029 0.11018 0.11045 Eigenvalues --- 0.12224 0.13670 0.18700 0.37737 0.37866 Eigenvalues --- 0.38198 0.38321 0.38578 0.38808 0.38827 Eigenvalues --- 0.38870 0.38883 0.38894 0.40936 0.46138 Eigenvalues --- 0.46420 0.54704 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D20 1 0.56693 -0.56674 0.12167 0.12164 -0.12145 D4 D38 D33 D17 D3 1 -0.12114 0.11961 0.11956 -0.11931 -0.11913 RFO step: Lambda0=1.602072641D-12 Lambda=-2.31888242D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127188 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R2 4.16279 0.00020 0.00000 0.00714 0.00714 4.16993 R3 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R4 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R5 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16279 0.00020 0.00000 0.00714 0.00714 4.16993 R8 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R9 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R12 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63305 -0.00002 0.00000 -0.00023 -0.00023 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A2 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A3 2.08936 -0.00002 0.00000 0.00022 0.00022 2.08958 A4 1.58081 -0.00001 0.00000 -0.00114 -0.00114 1.57967 A5 1.77930 0.00002 0.00000 0.00013 0.00013 1.77943 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A8 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80690 0.00003 0.00000 -0.00056 -0.00056 1.80634 A11 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A12 2.08935 -0.00002 0.00000 0.00024 0.00024 2.08959 A13 1.58079 -0.00001 0.00000 -0.00112 -0.00112 1.57967 A14 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A15 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A16 1.80691 0.00003 0.00000 -0.00057 -0.00057 1.80634 A17 1.58078 -0.00001 0.00000 -0.00111 -0.00111 1.57967 A18 1.77929 0.00002 0.00000 0.00014 0.00014 1.77943 A19 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A20 2.08937 -0.00002 0.00000 0.00021 0.00021 2.08958 A21 1.99681 0.00000 0.00000 0.00031 0.00031 1.99711 A22 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80691 0.00003 0.00000 -0.00057 -0.00057 1.80634 A26 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A27 1.77936 0.00002 0.00000 0.00006 0.00006 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08935 -0.00002 0.00000 0.00024 0.00024 2.08959 A30 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 D1 1.11944 -0.00003 0.00000 0.00089 0.00089 1.12033 D2 -1.64446 -0.00001 0.00000 -0.00088 -0.00088 -1.64533 D3 -0.59657 -0.00003 0.00000 0.00249 0.00249 -0.59408 D4 2.92272 -0.00001 0.00000 0.00072 0.00072 2.92344 D5 3.08265 0.00001 0.00000 0.00077 0.00077 3.08341 D6 0.31875 0.00003 0.00000 -0.00100 -0.00100 0.31775 D7 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00001 D8 -2.09439 0.00001 0.00000 0.00027 0.00027 -2.09412 D9 2.17958 0.00000 0.00000 0.00020 0.00020 2.17977 D10 2.09412 -0.00001 0.00000 0.00002 0.00002 2.09414 D11 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D12 -2.00935 0.00000 0.00000 0.00007 0.00007 -2.00928 D13 -2.17983 0.00000 0.00000 0.00008 0.00008 -2.17975 D14 2.00910 0.00000 0.00000 0.00020 0.00020 2.00930 D15 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D16 -1.11932 0.00003 0.00000 -0.00102 -0.00102 -1.12034 D17 0.59667 0.00003 0.00000 -0.00260 -0.00260 0.59408 D18 -3.08257 -0.00001 0.00000 -0.00085 -0.00085 -3.08342 D19 1.64458 0.00001 0.00000 0.00075 0.00075 1.64532 D20 -2.92262 0.00001 0.00000 -0.00083 -0.00083 -2.92345 D21 -0.31867 -0.00003 0.00000 0.00091 0.00091 -0.31776 D22 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00001 D23 2.09413 -0.00001 0.00000 0.00001 0.00001 2.09414 D24 -2.17983 0.00000 0.00000 0.00007 0.00007 -2.17976 D25 -2.09437 0.00001 0.00000 0.00025 0.00025 -2.09412 D26 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D27 2.00910 0.00000 0.00000 0.00020 0.00020 2.00930 D28 2.17958 0.00000 0.00000 0.00019 0.00019 2.17977 D29 -2.00936 0.00000 0.00000 0.00007 0.00007 -2.00928 D30 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D31 1.11940 -0.00003 0.00000 0.00093 0.00093 1.12033 D32 -1.64448 -0.00001 0.00000 -0.00085 -0.00085 -1.64533 D33 -0.59658 -0.00003 0.00000 0.00250 0.00250 -0.59408 D34 2.92272 -0.00001 0.00000 0.00072 0.00072 2.92344 D35 3.08262 0.00001 0.00000 0.00079 0.00079 3.08341 D36 0.31873 0.00003 0.00000 -0.00098 -0.00098 0.31775 D37 -1.11928 0.00003 0.00000 -0.00106 -0.00106 -1.12034 D38 0.59668 0.00003 0.00000 -0.00261 -0.00261 0.59407 D39 -3.08258 -0.00001 0.00000 -0.00085 -0.00085 -3.08342 D40 1.64461 0.00001 0.00000 0.00072 0.00072 1.64532 D41 -2.92262 0.00001 0.00000 -0.00083 -0.00083 -2.92345 D42 -0.31869 -0.00003 0.00000 0.00093 0.00093 -0.31776 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003570 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-1.159440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022791 0.028511 -0.003431 2 6 0 -0.014777 0.035469 1.389761 3 6 0 1.167473 0.029133 2.126879 4 6 0 2.082236 -1.912975 1.616346 5 6 0 1.169564 -2.478959 0.728771 6 6 0 0.891984 -1.913590 -0.513970 7 1 0 0.766843 0.551535 -0.536509 8 1 0 -0.968675 -0.021027 -0.536718 9 1 0 -0.918038 -0.310796 1.894539 10 1 0 2.035229 0.552192 1.733617 11 1 0 2.957988 -1.406884 1.218632 12 1 0 1.125818 -0.019925 3.211962 13 1 0 2.227236 -2.358336 2.597251 14 1 0 1.689617 -1.407534 -1.051498 15 1 0 0.420914 -3.153479 1.147251 16 1 0 0.132771 -2.359422 -1.151445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440277 1.393233 0.000000 4 C 3.290013 2.871452 2.206631 0.000000 5 C 2.871452 2.856907 2.871452 1.393232 0.000000 6 C 2.206631 2.871452 3.290008 2.440275 1.393232 7 H 1.086852 2.141908 2.743545 3.526875 3.308626 8 H 1.086989 2.150450 3.414732 4.186073 3.494990 9 H 2.125767 1.091137 2.125768 3.412625 3.227697 10 H 2.743542 2.141907 1.086852 2.468403 3.308620 11 H 3.526874 3.308625 2.468401 1.086852 2.141907 12 H 3.414733 2.150451 1.086989 2.654121 3.494996 13 H 4.186073 3.494990 2.654121 1.086989 2.150450 14 H 2.468403 3.308619 3.526858 2.743540 2.141906 15 H 3.412625 3.227697 3.412630 2.125768 1.091137 16 H 2.654121 3.494996 4.186073 3.414732 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.468402 0.000000 8 H 2.654122 1.827525 0.000000 9 H 3.412630 3.080979 2.448988 0.000000 10 H 3.526859 2.600437 3.808732 3.080979 0.000000 11 H 2.743543 3.423016 4.518909 4.084340 2.225910 12 H 4.186073 3.808734 4.294124 2.448991 1.827525 13 H 3.414731 4.518910 5.049616 3.818242 3.042023 14 H 1.086852 2.225910 3.042025 4.084340 3.422987 15 H 2.125768 4.084341 3.818242 3.229873 4.084341 16 H 1.086989 3.042016 2.656908 3.818257 4.518896 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 1.827525 2.656907 0.000000 14 H 2.600434 4.518895 3.808730 0.000000 15 H 3.080979 3.818256 2.448989 3.080979 0.000000 16 H 3.808732 5.049624 4.294124 1.827525 2.448991 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 -1.103322 1.220135 0.177004 2 6 0 -1.428453 -0.000007 -0.411758 3 6 0 -1.103309 -1.220142 0.177011 4 6 0 1.103322 -1.220134 0.177004 5 6 0 1.428453 0.000007 -0.411759 6 6 0 1.103309 1.220142 0.177012 7 1 0 -1.112965 1.300220 1.260858 8 1 0 -1.328462 2.147055 -0.344222 9 1 0 -1.614937 -0.000011 -1.486842 10 1 0 -1.112946 -1.300217 1.260867 11 1 0 1.112964 -1.300218 1.260858 12 1 0 -1.328446 -2.147069 -0.344204 13 1 0 1.328461 -2.147055 -0.344220 14 1 0 1.112946 1.300215 1.260867 15 1 0 1.614936 0.000011 -1.486842 16 1 0 1.328447 2.147069 -0.344202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421869 3.5671319 2.2803322 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459981187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.9600D-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 -0.000000511 0.000004721 -0.000001042 2 6 -0.000009320 0.000003322 0.000005347 3 6 0.000000603 0.000004939 0.000000798 4 6 0.000004009 -0.000002602 -0.000000561 5 6 -0.000002684 -0.000010768 0.000001411 6 6 0.000003071 -0.000002591 -0.000003045 7 1 -0.000004703 -0.000001337 0.000003306 8 1 0.000005318 0.000001387 0.000004045 9 1 0.000007273 0.000002705 -0.000004050 10 1 -0.000005312 -0.000001305 0.000002358 11 1 -0.000003930 -0.000004045 0.000001518 12 1 -0.000000726 0.000001234 -0.000006658 13 1 -0.000000685 0.000001508 -0.000006716 14 1 -0.000003476 -0.000004141 0.000002545 15 1 0.000005971 0.000005470 -0.000003371 16 1 0.000005102 0.000001504 0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010768 RMS 0.000004156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008902 RMS 0.000003053 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03707 0.00249 0.00747 0.00886 0.01300 Eigenvalues --- 0.01496 0.02543 0.02669 0.03224 0.03336 Eigenvalues --- 0.03977 0.04151 0.04428 0.05095 0.05421 Eigenvalues --- 0.05507 0.05568 0.05663 0.05898 0.06191 Eigenvalues --- 0.06889 0.07253 0.08047 0.11018 0.11045 Eigenvalues --- 0.12224 0.13670 0.18705 0.37737 0.37856 Eigenvalues --- 0.38198 0.38321 0.38578 0.38808 0.38811 Eigenvalues --- 0.38869 0.38882 0.38887 0.40936 0.46138 Eigenvalues --- 0.46419 0.54684 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D20 1 -0.56691 0.56673 -0.12172 -0.12168 0.12150 D4 D38 D33 D17 D3 1 0.12117 -0.11965 -0.11963 0.11938 0.11917 RFO step: Lambda0=3.261280135D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00030 0.00030 4.17022 R3 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00030 0.00030 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A4 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D4 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D5 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D6 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D13 -2.17975 0.00000 0.00000 0.00000 0.00000 -2.17976 D14 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D18 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D21 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.794464D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,12) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9393 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7244 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5082 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9537 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,12) 119.7245 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5082 -DE/DX = 0.0 ! ! A14 A(4,3,12) 101.9537 -DE/DX = 0.0 ! ! A15 A(10,3,12) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,11) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.9393 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(11,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,14) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,14) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7245 -DE/DX = 0.0 ! ! A30 A(14,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.0384 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5009 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.6665 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2058 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -119.9842 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.8918 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9853 -DE/DX = 0.0 ! ! D11 D(7,1,6,14) 0.0006 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.1233 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D14 D(8,1,6,14) 115.1246 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0006 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1905 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.038 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) -176.667 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2701 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -167.5013 -DE/DX = 0.0 ! ! D21 D(9,2,3,12) -18.2063 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 119.9852 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.8908 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -119.9843 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.0005 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.1245 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 124.8917 -DE/DX = 0.0 ! ! D29 D(12,3,4,11) -115.1235 -DE/DX = 0.0 ! ! D30 D(12,3,4,13) 0.0005 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1902 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -94.2705 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(11,4,5,15) 167.5009 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.6666 -DE/DX = 0.0 ! ! D36 D(13,4,5,15) 18.2058 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1906 -DE/DX = 0.0 ! ! D38 D(4,5,6,14) 34.0379 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.667 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) 94.2701 -DE/DX = 0.0 ! ! D41 D(15,5,6,14) -167.5014 -DE/DX = 0.0 ! ! D42 D(15,5,6,16) -18.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022791 0.028511 -0.003431 2 6 0 -0.014777 0.035469 1.389761 3 6 0 1.167473 0.029133 2.126879 4 6 0 2.082236 -1.912975 1.616346 5 6 0 1.169564 -2.478959 0.728771 6 6 0 0.891984 -1.913590 -0.513970 7 1 0 0.766843 0.551535 -0.536509 8 1 0 -0.968675 -0.021027 -0.536718 9 1 0 -0.918038 -0.310796 1.894539 10 1 0 2.035229 0.552192 1.733617 11 1 0 2.957988 -1.406884 1.218632 12 1 0 1.125818 -0.019925 3.211962 13 1 0 2.227236 -2.358336 2.597251 14 1 0 1.689617 -1.407534 -1.051498 15 1 0 0.420914 -3.153479 1.147251 16 1 0 0.132771 -2.359422 -1.151445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440277 1.393233 0.000000 4 C 3.290013 2.871452 2.206631 0.000000 5 C 2.871452 2.856907 2.871452 1.393232 0.000000 6 C 2.206631 2.871452 3.290008 2.440275 1.393232 7 H 1.086852 2.141908 2.743545 3.526875 3.308626 8 H 1.086989 2.150450 3.414732 4.186073 3.494990 9 H 2.125767 1.091137 2.125768 3.412625 3.227697 10 H 2.743542 2.141907 1.086852 2.468403 3.308620 11 H 3.526874 3.308625 2.468401 1.086852 2.141907 12 H 3.414733 2.150451 1.086989 2.654121 3.494996 13 H 4.186073 3.494990 2.654121 1.086989 2.150450 14 H 2.468403 3.308619 3.526858 2.743540 2.141906 15 H 3.412625 3.227697 3.412630 2.125768 1.091137 16 H 2.654121 3.494996 4.186073 3.414732 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.468402 0.000000 8 H 2.654122 1.827525 0.000000 9 H 3.412630 3.080979 2.448988 0.000000 10 H 3.526859 2.600437 3.808732 3.080979 0.000000 11 H 2.743543 3.423016 4.518909 4.084340 2.225910 12 H 4.186073 3.808734 4.294124 2.448991 1.827525 13 H 3.414731 4.518910 5.049616 3.818242 3.042023 14 H 1.086852 2.225910 3.042025 4.084340 3.422987 15 H 2.125768 4.084341 3.818242 3.229873 4.084341 16 H 1.086989 3.042016 2.656908 3.818257 4.518896 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 1.827525 2.656907 0.000000 14 H 2.600434 4.518895 3.808730 0.000000 15 H 3.080979 3.818256 2.448989 3.080979 0.000000 16 H 3.808732 5.049624 4.294124 1.827525 2.448991 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 -1.103322 1.220135 0.177004 2 6 0 -1.428453 -0.000007 -0.411758 3 6 0 -1.103309 -1.220142 0.177011 4 6 0 1.103322 -1.220134 0.177004 5 6 0 1.428453 0.000007 -0.411759 6 6 0 1.103309 1.220142 0.177012 7 1 0 -1.112965 1.300220 1.260858 8 1 0 -1.328462 2.147055 -0.344222 9 1 0 -1.614937 -0.000011 -1.486842 10 1 0 -1.112946 -1.300217 1.260867 11 1 0 1.112964 -1.300218 1.260858 12 1 0 -1.328446 -2.147069 -0.344204 13 1 0 1.328461 -2.147055 -0.344220 14 1 0 1.112946 1.300215 1.260867 15 1 0 1.614936 0.000011 -1.486842 16 1 0 1.328447 2.147069 -0.344202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421869 3.5671319 2.2803322 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041570 -0.023315 3 C -0.042817 0.566545 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566545 -0.042817 5 C -0.023315 -0.041570 -0.023315 0.566545 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021191 -0.042817 0.566545 5.092618 7 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 8 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 11 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 12 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 13 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 14 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 15 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.370465 0.364835 -0.054237 -0.008936 0.001182 0.005211 2 C -0.035404 -0.025869 0.377111 -0.035404 -0.001341 -0.025869 3 C -0.008936 0.005211 -0.054237 0.370465 -0.013111 0.364835 4 C 0.001182 0.000207 0.000339 -0.013111 0.370465 -0.007183 5 C -0.001341 0.000374 -0.001129 -0.001341 -0.035404 0.000374 6 C -0.013111 -0.007183 0.000339 0.001183 -0.008936 0.000207 7 H 0.575631 -0.041537 0.005751 0.005001 -0.000174 -0.000054 8 H -0.041537 0.567530 -0.007039 -0.000054 -0.000008 -0.000208 9 H 0.005751 -0.007039 0.617640 0.005751 -0.000051 -0.007039 10 H 0.005001 -0.000054 0.005751 0.575632 -0.003861 -0.041537 11 H -0.000174 -0.000008 -0.000051 -0.003861 0.575631 0.000861 12 H -0.000054 -0.000208 -0.007039 -0.041537 0.000861 0.567530 13 H -0.000008 -0.000002 0.000054 0.000861 -0.041537 -0.001472 14 H -0.003861 0.000861 -0.000051 -0.000174 0.005001 -0.000008 15 H -0.000051 0.000054 -0.000315 -0.000051 0.005751 0.000054 16 H 0.000861 -0.001472 0.000054 -0.000008 -0.000054 -0.000002 13 14 15 16 1 C 0.000207 -0.013111 0.000339 -0.007183 2 C 0.000374 -0.001341 -0.001129 0.000374 3 C -0.007183 0.001183 0.000339 0.000207 4 C 0.364835 -0.008936 -0.054237 0.005211 5 C -0.025869 -0.035404 0.377111 -0.025869 6 C 0.005211 0.370465 -0.054237 0.364835 7 H -0.000008 -0.003861 -0.000051 0.000861 8 H -0.000002 0.000861 0.000054 -0.001472 9 H 0.000054 -0.000051 -0.000315 0.000054 10 H 0.000861 -0.000174 -0.000051 -0.000008 11 H -0.041537 0.005001 0.005751 -0.000054 12 H -0.001472 -0.000008 0.000054 -0.000002 13 H 0.567530 -0.000054 -0.007039 -0.000208 14 H -0.000054 0.575632 0.005751 -0.041537 15 H -0.007039 0.005751 0.617640 -0.007039 16 H -0.000208 -0.041537 -0.007039 0.567530 Mulliken atomic charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020185 6 C -0.338320 7 H 0.145585 8 H 0.144298 9 H 0.117059 10 H 0.145584 11 H 0.145585 12 H 0.144298 13 H 0.144298 14 H 0.145585 15 H 0.117059 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096874 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1336 YYYY= -319.1244 ZZZZ= -94.8292 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4765 XXZZ= -79.0151 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.251459981187D+02 E-N=-9.924393906055D+02 KE= 2.321693704201D+02 B after Tr= 1.689333 -1.939100 1.667328 Rot= 0.496190 0.678987 -0.503666 0.197720 Ang= 120.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,6,B13,5,A12,4,D11,0 H,5,B14,4,A13,3,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.39323265 B2=1.39323257 B3=2.20663081 B4=1.39323238 B5=1.39323246 B6=1.08685181 B7=1.08698922 B8=1.09113728 B9=1.08685189 B10=1.08685163 B11=1.08698912 B12=1.0869893 B13=1.08685194 B14=1.09113726 B15=1.08698908 A1=122.27025397 A2=103.49551465 A3=103.49554421 A4=122.27017303 A5=118.9392529 A6=119.72438352 A7=117.14580698 A8=118.93915097 A9=90.50813992 A10=119.72448133 A11=101.95367868 A12=118.93914318 A13=117.14585589 A14=119.724484 D1=-64.19053381 D2=0.00040148 D3=64.19017824 D4=-34.03843501 D5=176.66651495 D6=-94.27059054 D7=34.03801798 D8=119.9852172 D9=-176.66696428 D10=-124.89082545 D11=34.03793805 D12=-94.27053218 D13=-176.66703784 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\19-Mar-2011\ 0\\# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity\\PL1208 DF T OPTIMISATION BOAT TRANSITION STATE\\0,1\C,-0.0227907859,0.0285114862 ,-0.0034311773\C,-0.0147768137,0.0354686978,1.3897610501\C,1.167472545 1,0.0291332407,2.1268792911\C,2.0822355244,-1.9129748933,1.6163460272\ C,1.1695641027,-2.4789585653,0.7287707787\C,0.8919844846,-1.913589674, -0.5139698482\H,0.766843253,0.5515349142,-0.5365085057\H,-0.968674591, -0.0210267821,-0.5367184933\H,-0.9180379322,-0.3107960494,1.8945388591 \H,2.0352289534,0.5521922682,1.7336171663\H,2.9579879214,-1.4068842587 ,1.2186319796\H,1.1258181096,-0.0199252526,3.211961559\H,2.2272357309, -2.3583364536,2.5972505855\H,1.6896173005,-1.4075339344,-1.0514980961\ H,0.4209144831,-3.1534793076,1.1472514141\H,0.1327713081,-2.3594216224 ,-1.1514449433\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5430931\RMS D=9.600e-09\RMSF=4.156e-06\Dipole=0.0185351,0.0114522,-0.0103568\Quadr upole=0.8220722,-2.2655017,1.4434294,1.8643586,0.5036902,-1.0404943\PG =C01 [X(C6H10)]\\@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 8 minutes 45.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 13:23:44 2011. 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=4,29=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=1/1,2,3; 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=4,30=1/3; 99//99; --------------------------------------------- PL1208 DFT OPTIMISATION BOAT TRANSITION STATE --------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0227907859,0.0285114862,-0.0034311773 C,0,-0.0147768137,0.0354686978,1.3897610501 C,0,1.1674725451,0.0291332407,2.1268792911 C,0,2.0822355244,-1.9129748933,1.6163460272 C,0,1.1695641027,-2.4789585653,0.7287707787 C,0,0.8919844846,-1.913589674,-0.5139698482 H,0,0.766843253,0.5515349142,-0.5365085057 H,0,-0.968674591,-0.0210267821,-0.5367184933 H,0,-0.9180379322,-0.3107960494,1.8945388591 H,0,2.0352289534,0.5521922682,1.7336171663 H,0,2.9579879214,-1.4068842587,1.2186319796 H,0,1.1258181096,-0.0199252526,3.211961559 H,0,2.2272357309,-2.3583364536,2.5972505855 H,0,1.6896173005,-1.4075339344,-1.0514980961 H,0,0.4209144831,-3.1534793076,1.1472514141 H,0,0.1327713081,-2.3594216224,-1.1514449433 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4955 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9393 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.7244 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.5082 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.9537 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2703 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1458 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4955 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.9392 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 119.7245 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.5082 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 101.9537 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4955 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.9537 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 118.9393 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.7245 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -94.2706 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.0384 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 167.5009 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 176.6665 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 18.2058 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -119.9842 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.8918 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 119.9853 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,14) 0.0006 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.1233 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.8907 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,14) 115.1246 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0006 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1905 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.038 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,12) -176.667 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 94.2701 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -167.5013 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,12) -18.2063 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0004 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 119.9852 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.8908 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -119.9843 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.0005 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 115.1245 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) 124.8917 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,11) -115.1235 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,13) 0.0005 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1902 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) -94.2705 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -34.0383 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,15) 167.5009 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.6666 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,15) 18.2058 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1906 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,14) 34.0379 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.667 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,1) 94.2701 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,14) -167.5014 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,16) -18.2063 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 -0.022791 0.028511 -0.003431 2 6 0 -0.014777 0.035469 1.389761 3 6 0 1.167473 0.029133 2.126879 4 6 0 2.082236 -1.912975 1.616346 5 6 0 1.169564 -2.478959 0.728771 6 6 0 0.891984 -1.913590 -0.513970 7 1 0 0.766843 0.551535 -0.536509 8 1 0 -0.968675 -0.021027 -0.536718 9 1 0 -0.918038 -0.310796 1.894539 10 1 0 2.035229 0.552192 1.733617 11 1 0 2.957988 -1.406884 1.218632 12 1 0 1.125818 -0.019925 3.211962 13 1 0 2.227236 -2.358336 2.597251 14 1 0 1.689617 -1.407534 -1.051498 15 1 0 0.420914 -3.153479 1.147251 16 1 0 0.132771 -2.359422 -1.151445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440277 1.393233 0.000000 4 C 3.290013 2.871452 2.206631 0.000000 5 C 2.871452 2.856907 2.871452 1.393232 0.000000 6 C 2.206631 2.871452 3.290008 2.440275 1.393232 7 H 1.086852 2.141908 2.743545 3.526875 3.308626 8 H 1.086989 2.150450 3.414732 4.186073 3.494990 9 H 2.125767 1.091137 2.125768 3.412625 3.227697 10 H 2.743542 2.141907 1.086852 2.468403 3.308620 11 H 3.526874 3.308625 2.468401 1.086852 2.141907 12 H 3.414733 2.150451 1.086989 2.654121 3.494996 13 H 4.186073 3.494990 2.654121 1.086989 2.150450 14 H 2.468403 3.308619 3.526858 2.743540 2.141906 15 H 3.412625 3.227697 3.412630 2.125768 1.091137 16 H 2.654121 3.494996 4.186073 3.414732 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.468402 0.000000 8 H 2.654122 1.827525 0.000000 9 H 3.412630 3.080979 2.448988 0.000000 10 H 3.526859 2.600437 3.808732 3.080979 0.000000 11 H 2.743543 3.423016 4.518909 4.084340 2.225910 12 H 4.186073 3.808734 4.294124 2.448991 1.827525 13 H 3.414731 4.518910 5.049616 3.818242 3.042023 14 H 1.086852 2.225910 3.042025 4.084340 3.422987 15 H 2.125768 4.084341 3.818242 3.229873 4.084341 16 H 1.086989 3.042016 2.656908 3.818257 4.518896 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 1.827525 2.656907 0.000000 14 H 2.600434 4.518895 3.808730 0.000000 15 H 3.080979 3.818256 2.448989 3.080979 0.000000 16 H 3.808732 5.049624 4.294124 1.827525 2.448991 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 -1.103322 1.220135 0.177004 2 6 0 -1.428453 -0.000007 -0.411758 3 6 0 -1.103309 -1.220142 0.177011 4 6 0 1.103322 -1.220134 0.177004 5 6 0 1.428453 0.000007 -0.411759 6 6 0 1.103309 1.220142 0.177012 7 1 0 -1.112965 1.300220 1.260858 8 1 0 -1.328462 2.147055 -0.344222 9 1 0 -1.614937 -0.000011 -1.486842 10 1 0 -1.112946 -1.300217 1.260867 11 1 0 1.112964 -1.300218 1.260858 12 1 0 -1.328446 -2.147069 -0.344204 13 1 0 1.328461 -2.147055 -0.344220 14 1 0 1.112946 1.300215 1.260867 15 1 0 1.614936 0.000011 -1.486842 16 1 0 1.328447 2.147069 -0.344202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421869 3.5671319 2.2803322 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459981187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.9704D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.16D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566545 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566545 4.723793 0.566545 -0.023315 -0.041570 -0.023315 3 C -0.042817 0.566545 5.092618 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092619 0.566544 -0.042817 5 C -0.023315 -0.041570 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021191 -0.042817 0.566545 5.092616 7 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 8 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 11 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 12 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 13 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 14 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 15 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.370465 0.364835 -0.054237 -0.008936 0.001182 0.005211 2 C -0.035404 -0.025869 0.377111 -0.035404 -0.001341 -0.025869 3 C -0.008936 0.005211 -0.054237 0.370465 -0.013111 0.364835 4 C 0.001182 0.000207 0.000339 -0.013111 0.370465 -0.007183 5 C -0.001341 0.000374 -0.001128 -0.001341 -0.035404 0.000374 6 C -0.013111 -0.007183 0.000339 0.001183 -0.008936 0.000207 7 H 0.575631 -0.041537 0.005751 0.005001 -0.000174 -0.000054 8 H -0.041537 0.567530 -0.007039 -0.000054 -0.000008 -0.000208 9 H 0.005751 -0.007039 0.617640 0.005751 -0.000051 -0.007039 10 H 0.005001 -0.000054 0.005751 0.575632 -0.003861 -0.041537 11 H -0.000174 -0.000008 -0.000051 -0.003861 0.575631 0.000861 12 H -0.000054 -0.000208 -0.007039 -0.041537 0.000861 0.567530 13 H -0.000008 -0.000002 0.000054 0.000861 -0.041537 -0.001472 14 H -0.003861 0.000861 -0.000051 -0.000174 0.005001 -0.000008 15 H -0.000051 0.000054 -0.000315 -0.000051 0.005751 0.000054 16 H 0.000861 -0.001472 0.000054 -0.000008 -0.000054 -0.000002 13 14 15 16 1 C 0.000207 -0.013111 0.000339 -0.007183 2 C 0.000374 -0.001341 -0.001129 0.000374 3 C -0.007183 0.001183 0.000339 0.000207 4 C 0.364835 -0.008936 -0.054237 0.005211 5 C -0.025869 -0.035404 0.377111 -0.025869 6 C 0.005211 0.370465 -0.054237 0.364835 7 H -0.000008 -0.003861 -0.000051 0.000861 8 H -0.000002 0.000861 0.000054 -0.001472 9 H 0.000054 -0.000051 -0.000315 0.000054 10 H 0.000861 -0.000174 -0.000051 -0.000008 11 H -0.041537 0.005001 0.005751 -0.000054 12 H -0.001472 -0.000008 0.000054 -0.000002 13 H 0.567530 -0.000054 -0.007039 -0.000208 14 H -0.000054 0.575632 0.005751 -0.041537 15 H -0.007039 0.005751 0.617640 -0.007039 16 H -0.000208 -0.041537 -0.007039 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338320 4 C -0.338320 5 C -0.020186 6 C -0.338318 7 H 0.145585 8 H 0.144298 9 H 0.117059 10 H 0.145585 11 H 0.145585 12 H 0.144298 13 H 0.144298 14 H 0.145584 15 H 0.117059 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081457 2 C -0.122098 3 C 0.081456 4 C 0.081455 5 C -0.122098 6 C 0.081458 7 H -0.013915 8 H -0.008569 9 H 0.004151 10 H -0.013915 11 H -0.013914 12 H -0.008568 13 H -0.008568 14 H -0.013915 15 H 0.004152 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117947 3 C 0.058973 4 C 0.058972 5 C -0.117947 6 C 0.058974 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1336 YYYY= -319.1244 ZZZZ= -94.8292 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4765 XXZZ= -79.0151 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.251459981187D+02 E-N=-9.924393886330D+02 KE= 2.321693697939D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.885 0.000 140.154 0.000 0.000 81.667 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 --- -530.3636 -8.3924 -0.0007 0.0002 0.0004 15.4551 Low frequencies --- 17.6084 135.6115 261.7031 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.3636 135.5557 261.7031 Red. masses -- 9.1578 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 8 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 11 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 12 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 13 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 15 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 16 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 339.3048 384.8876 401.5915 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2895 1.9967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 8 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 9 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 10 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 11 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 12 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 13 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 14 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 15 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9646 437.1316 747.4753 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 -0.03 0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 -0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 0.03 0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 0.03 0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 -0.03 0.01 7 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 -0.22 0.08 0.01 8 1 0.07 0.02 0.12 0.01 -0.03 -0.25 0.38 -0.02 -0.13 9 1 0.49 0.00 -0.17 0.30 0.00 0.05 0.23 0.00 -0.06 10 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 -0.22 -0.08 0.01 11 1 0.17 0.19 0.06 0.11 -0.32 -0.04 0.22 -0.08 0.01 12 1 0.07 -0.02 0.12 0.01 0.03 -0.25 0.38 0.02 -0.13 13 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 -0.38 0.02 -0.13 14 1 0.17 -0.19 0.06 0.11 0.32 -0.04 0.22 0.08 0.01 15 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 -0.23 0.00 -0.06 16 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 -0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4273 783.1797 831.6889 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6898 1.7000 23.3333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 2 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 4 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 5 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 7 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 0.30 -0.05 -0.02 8 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 0.38 0.06 -0.02 9 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 -0.30 -0.05 0.02 11 1 0.14 -0.03 0.02 0.30 -0.19 0.03 0.30 -0.05 0.02 12 1 -0.39 0.01 0.06 0.28 0.07 -0.19 -0.38 0.06 0.02 13 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 0.38 0.06 0.02 14 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 -0.30 -0.05 -0.02 15 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 16 1 -0.39 0.01 -0.06 0.28 0.07 0.19 -0.38 0.06 -0.02 13 14 15 A A A Frequencies -- 864.9029 960.6727 981.9012 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 -0.06 0.01 0.01 0.03 -0.04 0.02 0.01 4 6 0.00 0.02 0.06 0.01 -0.01 -0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 -0.06 -0.01 -0.01 0.03 0.04 -0.02 0.01 7 1 -0.29 0.16 0.04 -0.22 -0.28 -0.01 0.28 0.02 0.00 8 1 0.30 -0.08 -0.17 0.20 0.17 0.16 0.35 0.02 -0.07 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 0.06 10 1 0.29 0.16 -0.04 0.22 -0.28 0.01 0.28 -0.02 0.00 11 1 0.29 -0.16 0.04 0.22 0.28 -0.01 -0.28 -0.02 0.00 12 1 -0.30 -0.08 0.17 -0.20 0.17 -0.16 0.35 -0.02 -0.07 13 1 -0.30 0.08 -0.17 -0.20 -0.17 0.16 -0.35 -0.02 -0.07 14 1 -0.29 -0.16 -0.04 -0.22 0.28 0.01 -0.28 0.02 0.00 15 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.27 0.00 0.06 16 1 0.30 0.08 0.17 0.20 -0.17 -0.16 -0.35 0.02 -0.07 16 17 18 A A A Frequencies -- 989.4020 1013.0480 1020.1693 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 0.01 0.02 0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 0.01 0.02 -0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 8 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 11 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 12 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 13 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 15 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 16 1 -0.16 0.17 0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4152 1040.7522 1080.0388 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6361 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 7 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 8 1 0.11 0.25 0.21 0.13 -0.18 -0.20 -0.13 -0.16 -0.10 9 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.43 0.00 -0.03 10 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 11 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 12 1 0.11 -0.25 0.21 0.13 0.18 -0.20 -0.13 0.16 -0.10 13 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 0.13 0.16 -0.10 14 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 15 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.43 0.00 -0.03 16 1 -0.11 0.25 0.21 0.13 0.18 0.20 0.13 -0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2995 1284.8468 1286.6869 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2344 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 8 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 11 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 12 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 13 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 15 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9517 1305.2599 1447.7171 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 8 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 9 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 11 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 12 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 13 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 14 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 15 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 16 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1360 1542.4926 1556.7192 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 7 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 8 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 9 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.05 0.28 0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 12 1 0.03 -0.20 0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 13 1 0.03 0.20 -0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 14 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 16 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2150 1639.2745 3134.9639 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 0.01 0.00 7 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 0.03 8 1 -0.05 0.05 0.26 0.01 0.01 -0.20 -0.02 0.10 -0.06 9 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 0.03 11 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 -0.03 12 1 0.05 0.05 -0.26 -0.01 0.01 0.20 -0.02 -0.10 -0.06 13 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 -0.02 0.10 0.06 14 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 -0.03 15 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 -0.67 16 1 0.05 0.05 0.26 0.01 -0.01 0.20 -0.02 -0.10 0.06 34 35 36 A A A Frequencies -- 3138.1690 3147.7933 3151.7683 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 7 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 8 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.25 -0.15 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 11 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 12 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 13 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 14 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 15 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 16 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.25 0.15 37 38 39 A A A Frequencies -- 3157.2662 3162.8964 3226.1185 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5546 5.2530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 4 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 8 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 12 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 13 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 14 1 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 16 1 -0.07 -0.29 0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 40 41 42 A A A Frequencies -- 3227.2131 3237.4332 3241.2079 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5816 48.4617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 9 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 11 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 12 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 14 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 15 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 16 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 406.27313 505.93621 791.43785 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44219 3.56713 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.3 (Joules/Mol) 88.32272 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.74 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.23 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611725D-51 -51.213444 -117.923312 Total V=0 0.336885D+14 13.527482 31.148178 Vib (Bot) 0.144960D-63 -63.838753 -146.994161 Vib (Bot) 1 0.150179D+01 0.176608 0.406656 Vib (Bot) 2 0.741560D+00 -0.129853 -0.298999 Vib (Bot) 3 0.547492D+00 -0.261622 -0.602408 Vib (Bot) 4 0.468150D+00 -0.329615 -0.758966 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439934D+00 -0.356613 -0.821131 Vib (Bot) 7 0.396368D+00 -0.401901 -0.925411 Vib (V=0) 0.798312D+01 0.902173 2.077330 Vib (V=0) 1 0.208283D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144380 0.332448 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056161 0.129316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159512 11.880215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000528 0.000004702 -0.000001013 2 6 -0.000009415 0.000003319 0.000005121 3 6 0.000000611 0.000004942 0.000000816 4 6 0.000004036 -0.000002581 -0.000000514 5 6 -0.000002791 -0.000010782 0.000001195 6 6 0.000003033 -0.000002576 -0.000003044 7 1 -0.000004734 -0.000001363 0.000003343 8 1 0.000005399 0.000001391 0.000004097 9 1 0.000007291 0.000002708 -0.000004018 10 1 -0.000005271 -0.000001285 0.000002350 11 1 -0.000003888 -0.000004024 0.000001507 12 1 -0.000000723 0.000001236 -0.000006597 13 1 -0.000000669 0.000001480 -0.000006660 14 1 -0.000003502 -0.000004165 0.000002581 15 1 0.000005986 0.000005465 -0.000003338 16 1 0.000005164 0.000001534 0.000004173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010782 RMS 0.000004156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008923 RMS 0.000003054 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02990 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35539 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D34 D41 1 0.57599 -0.57599 0.11797 -0.11797 -0.11797 D20 D3 D33 D38 D17 1 0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00030 0.00030 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A4 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59399 D4 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D5 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D6 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D13 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D14 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D18 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D21 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09413 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.853149D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,12) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9393 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7244 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5082 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9537 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,12) 119.7245 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5082 -DE/DX = 0.0 ! ! A14 A(4,3,12) 101.9537 -DE/DX = 0.0 ! ! A15 A(10,3,12) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,11) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.9393 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(11,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,14) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,14) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7245 -DE/DX = 0.0 ! ! A30 A(14,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.0384 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5009 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.6665 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2058 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -119.9842 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.8918 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9853 -DE/DX = 0.0 ! ! D11 D(7,1,6,14) 0.0006 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.1233 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D14 D(8,1,6,14) 115.1246 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0006 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1905 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.038 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) -176.667 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2701 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -167.5013 -DE/DX = 0.0 ! ! D21 D(9,2,3,12) -18.2063 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 119.9852 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.8908 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -119.9843 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.0005 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.1245 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 124.8917 -DE/DX = 0.0 ! ! D29 D(12,3,4,11) -115.1235 -DE/DX = 0.0 ! ! D30 D(12,3,4,13) 0.0005 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1902 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -94.2705 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(11,4,5,15) 167.5009 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.6666 -DE/DX = 0.0 ! ! D36 D(13,4,5,15) 18.2058 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1906 -DE/DX = 0.0 ! ! D38 D(4,5,6,14) 34.0379 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.667 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) 94.2701 -DE/DX = 0.0 ! ! D41 D(15,5,6,14) -167.5014 -DE/DX = 0.0 ! ! D42 D(15,5,6,16) -18.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\19-Mar-2011 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\PL1208 DFT OPTIMISATION BOAT TRANSITION STATE\\0,1\C,-0.0227907859 ,0.0285114862,-0.0034311773\C,-0.0147768137,0.0354686978,1.3897610501\ C,1.1674725451,0.0291332407,2.1268792911\C,2.0822355244,-1.9129748933, 1.6163460272\C,1.1695641027,-2.4789585653,0.7287707787\C,0.8919844846, -1.913589674,-0.5139698482\H,0.766843253,0.5515349142,-0.5365085057\H, -0.968674591,-0.0210267821,-0.5367184933\H,-0.9180379322,-0.3107960494 ,1.8945388591\H,2.0352289534,0.5521922682,1.7336171663\H,2.9579879214, -1.4068842587,1.2186319796\H,1.1258181096,-0.0199252526,3.211961559\H, 2.2272357309,-2.3583364536,2.5972505855\H,1.6896173005,-1.4075339344,- 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POINCARE Job cpu time: 0 days 0 hours 5 minutes 29.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 13:25:07 2011.