Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41739/Gau-25685.inp -scrdir=/home/scan-user-1/run/41739/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25686. 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.5353982.cx1/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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_boat_Geometry_modified ----------------------------- 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-07 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: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 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= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.602801632 A.U. after 11 cycles Convg = 0.8124D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.91D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.62D-07 9.96D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-09 7.42D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.63D-12 4.87D-07. Inverted reduced A of dimension 230 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09247 -1.03904 -0.94474 -0.87844 Alpha occ. eigenvalues -- -0.77589 -0.72502 -0.66477 -0.62733 -0.61202 Alpha occ. eigenvalues -- -0.56339 -0.54062 -0.52304 -0.50431 -0.48524 Alpha occ. eigenvalues -- -0.47665 -0.31371 -0.29196 Alpha virt. eigenvalues -- 0.14544 0.17104 0.26435 0.28737 0.30577 Alpha virt. eigenvalues -- 0.31842 0.34073 0.35696 0.37632 0.38692 Alpha virt. eigenvalues -- 0.38931 0.42538 0.43032 0.48096 0.53539 Alpha virt. eigenvalues -- 0.59319 0.63295 0.84119 0.87175 0.96825 Alpha virt. eigenvalues -- 0.96906 0.98624 1.00498 1.01010 1.07034 Alpha virt. eigenvalues -- 1.08316 1.09473 1.12991 1.16196 1.18660 Alpha virt. eigenvalues -- 1.25686 1.25786 1.31741 1.32583 1.32648 Alpha virt. eigenvalues -- 1.36828 1.37290 1.37348 1.40841 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46653 1.47398 1.61245 1.78607 Alpha virt. eigenvalues -- 1.84855 1.86733 1.97400 2.11143 2.63480 Alpha virt. eigenvalues -- 2.69696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342700 0.439314 -0.106011 -0.020063 -0.033075 0.080983 2 C 0.439314 5.282261 0.439104 -0.033160 -0.086289 -0.033111 3 C -0.106011 0.439104 5.342988 0.081180 -0.033115 -0.020055 4 C -0.020063 -0.033160 0.081180 5.342707 0.439122 -0.105967 5 C -0.033075 -0.086289 -0.033115 0.439122 5.282362 0.439364 6 C 0.080983 -0.033111 -0.020055 -0.105967 0.439364 5.342572 7 H 0.395213 -0.054331 0.000909 0.000335 -0.000072 -0.016301 8 H 0.392441 -0.044184 0.003251 0.000121 0.000416 -0.009541 9 H -0.043425 0.407771 -0.043466 0.000481 -0.000294 0.000472 10 H 0.000903 -0.054248 0.395189 -0.016296 -0.000068 0.000331 11 H 0.000336 -0.000082 -0.016364 0.395199 -0.054328 0.000912 12 H 0.003257 -0.044250 0.392442 -0.009565 0.000419 0.000121 13 H 0.000121 0.000422 -0.009570 0.392420 -0.044118 0.003246 14 H -0.016333 -0.000081 0.000333 0.000914 -0.054252 0.395197 15 H 0.000476 -0.000301 0.000473 -0.043411 0.407764 -0.043442 16 H -0.009516 0.000420 0.000121 0.003256 -0.044274 0.392453 7 8 9 10 11 12 1 C 0.395213 0.392441 -0.043425 0.000903 0.000336 0.003257 2 C -0.054331 -0.044184 0.407771 -0.054248 -0.000082 -0.044250 3 C 0.000909 0.003251 -0.043466 0.395189 -0.016364 0.392442 4 C 0.000335 0.000121 0.000481 -0.016296 0.395199 -0.009565 5 C -0.000072 0.000416 -0.000294 -0.000068 -0.054328 0.000419 6 C -0.016301 -0.009541 0.000472 0.000331 0.000912 0.000121 7 H 0.477446 -0.023481 0.002373 0.001746 -0.000070 -0.000029 8 H -0.023481 0.468302 -0.002364 -0.000029 -0.000004 -0.000059 9 H 0.002373 -0.002364 0.469681 0.002371 -0.000006 -0.002373 10 H 0.001746 -0.000029 0.002371 0.477349 -0.001585 -0.023489 11 H -0.000070 -0.000004 -0.000006 -0.001585 0.477484 0.000230 12 H -0.000029 -0.000059 -0.002373 -0.023489 0.000230 0.468429 13 H -0.000004 -0.000001 -0.000007 0.000227 -0.023489 -0.000085 14 H -0.001581 0.000226 -0.000006 -0.000070 0.001744 -0.000004 15 H -0.000006 -0.000007 0.000042 -0.000006 0.002372 -0.000007 16 H 0.000229 -0.000083 -0.000007 -0.000004 -0.000029 -0.000001 13 14 15 16 1 C 0.000121 -0.016333 0.000476 -0.009516 2 C 0.000422 -0.000081 -0.000301 0.000420 3 C -0.009570 0.000333 0.000473 0.000121 4 C 0.392420 0.000914 -0.043411 0.003256 5 C -0.044118 -0.054252 0.407764 -0.044274 6 C 0.003246 0.395197 -0.043442 0.392453 7 H -0.000004 -0.001581 -0.000006 0.000229 8 H -0.000001 0.000226 -0.000007 -0.000083 9 H -0.000007 -0.000006 0.000042 -0.000007 10 H 0.000227 -0.000070 -0.000006 -0.000004 11 H -0.023489 0.001744 0.002372 -0.000029 12 H -0.000085 -0.000004 -0.000007 -0.000001 13 H 0.468274 -0.000029 -0.002357 -0.000059 14 H -0.000029 0.477308 0.002370 -0.023468 15 H -0.002357 0.002370 0.469688 -0.002372 16 H -0.000059 -0.023468 -0.002372 0.468436 Mulliken atomic charges: 1 1 C -0.427323 2 C -0.219256 3 C -0.427410 4 C -0.427274 5 C -0.219563 6 C -0.427235 7 H 0.217624 8 H 0.214994 9 H 0.208757 10 H 0.217678 11 H 0.217680 12 H 0.214964 13 H 0.215008 14 H 0.217732 15 H 0.208725 16 H 0.214898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005296 2 C -0.010499 3 C 0.005232 4 C 0.005414 5 C -0.010837 6 C 0.005395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.986109 2 C -0.349713 3 C -0.986305 4 C -0.985764 5 C -0.350638 6 C -0.986212 7 H 0.410482 8 H 0.528874 9 H 0.443403 10 H 0.411050 11 H 0.410294 12 H 0.528478 13 H 0.528894 14 H 0.410746 15 H 0.443866 16 H 0.528654 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046753 2 C 0.093690 3 C -0.046777 4 C -0.046576 5 C 0.093228 6 C -0.046812 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): = 587.5605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 0.0006 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8298 YY= -35.7177 ZZ= -36.1410 XY= 0.0110 XZ= 0.0071 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9336 YY= 3.1785 ZZ= 2.7551 XY= 0.0110 XZ= 0.0071 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0058 ZZZ= 1.4118 XYY= 0.0007 XXY= -0.0049 XXZ= -2.2374 XZZ= 0.0039 YZZ= -0.0009 YYZ= -1.4199 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8740 YYYY= -307.7077 ZZZZ= -89.1628 XXXY= 0.0771 XXXZ= 0.0495 YYYX= 0.0047 YYYZ= -0.0002 ZZZX= 0.0129 ZZZY= -0.0010 XXYY= -116.4413 XXZZ= -75.9471 YYZZ= -68.2285 XXYZ= 0.0050 YYXZ= 0.0081 ZZXY= 0.0185 N-N= 2.288660205371D+02 E-N=-9.960782001104D+02 KE= 2.312140683965D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.528 0.022 74.117 0.018 -0.007 47.608 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 -0.000154469 0.000056190 0.000052293 2 6 0.000008604 0.000125319 -0.000089761 3 6 -0.000081097 -0.000021423 0.000203095 4 6 0.000070339 0.000078221 -0.000031864 5 6 0.000102619 0.000006130 -0.000079298 6 6 -0.000048975 -0.000262839 0.000069552 7 1 0.000009968 -0.000018230 -0.000009829 8 1 -0.000010962 0.000009618 0.000015362 9 1 0.000044190 0.000010437 -0.000057738 10 1 0.000008217 -0.000048619 -0.000043737 11 1 -0.000021508 -0.000044026 0.000015007 12 1 0.000011375 0.000047449 0.000003583 13 1 -0.000024369 -0.000096927 -0.000022540 14 1 0.000008435 0.000021526 0.000002315 15 1 0.000035677 0.000087274 0.000004879 16 1 0.000041955 0.000049901 -0.000031319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262839 RMS 0.000071886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130521 RMS 0.000040427 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 --- -0.07809 0.00295 0.00917 0.01563 0.01656 Eigenvalues --- 0.01702 0.03083 0.03120 0.03767 0.03997 Eigenvalues --- 0.04924 0.05004 0.05491 0.05886 0.06445 Eigenvalues --- 0.06458 0.06623 0.06646 0.06924 0.07546 Eigenvalues --- 0.08536 0.08746 0.10175 0.13078 0.13197 Eigenvalues --- 0.14236 0.16314 0.22123 0.38550 0.38594 Eigenvalues --- 0.38946 0.39083 0.39269 0.39604 0.39762 Eigenvalues --- 0.39798 0.39877 0.40179 0.40258 0.47997 Eigenvalues --- 0.48483 0.57758 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R5 1 0.55503 -0.55500 0.15019 -0.15015 0.15010 R1 D34 D41 D20 D4 1 -0.15006 -0.11764 -0.11762 0.11739 0.11714 RFO step: Lambda0=4.611756058D-08 Lambda=-1.76220962D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103843 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00004 0.00000 0.00002 0.00002 2.61055 R2 4.04209 0.00013 0.00000 0.00188 0.00188 4.04398 R3 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R4 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R5 2.61064 0.00007 0.00000 -0.00009 -0.00009 2.61055 R6 2.03418 -0.00007 0.00000 -0.00013 -0.00013 2.03404 R7 4.04101 0.00010 0.00000 0.00297 0.00297 4.04398 R8 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.02949 0.00000 0.00000 -0.00005 -0.00005 2.02944 R10 2.61078 -0.00003 0.00000 -0.00023 -0.00023 2.61055 R11 2.03019 -0.00004 0.00000 -0.00015 -0.00015 2.03003 R12 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R13 2.61079 -0.00007 0.00000 -0.00024 -0.00024 2.61055 R14 2.03420 -0.00008 0.00000 -0.00015 -0.00015 2.03404 R15 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R16 2.02956 -0.00003 0.00000 -0.00012 -0.00012 2.02944 A1 1.80415 -0.00001 0.00000 0.00027 0.00026 1.80442 A2 2.07412 0.00001 0.00000 0.00026 0.00026 2.07439 A3 2.08835 -0.00001 0.00000 -0.00025 -0.00025 2.08810 A4 1.59612 -0.00004 0.00000 -0.00099 -0.00099 1.59513 A5 1.76353 0.00005 0.00000 0.00052 0.00052 1.76406 A6 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 A7 2.12305 0.00010 0.00000 0.00074 0.00074 2.12379 A8 2.05037 -0.00008 0.00000 -0.00048 -0.00048 2.04989 A9 2.04997 -0.00003 0.00000 -0.00008 -0.00008 2.04989 A10 1.80437 0.00000 0.00000 0.00004 0.00004 1.80442 A11 2.07458 -0.00001 0.00000 -0.00020 -0.00020 2.07439 A12 2.08763 0.00001 0.00000 0.00047 0.00047 2.08810 A13 1.59684 -0.00007 0.00000 -0.00172 -0.00172 1.59513 A14 1.76341 0.00006 0.00000 0.00064 0.00064 1.76406 A15 2.00145 0.00001 0.00000 0.00020 0.00020 2.00165 A16 1.80499 -0.00001 0.00000 -0.00057 -0.00057 1.80442 A17 1.59513 0.00002 0.00000 0.00000 0.00000 1.59512 A18 1.76337 0.00006 0.00000 0.00069 0.00069 1.76406 A19 2.07387 0.00001 0.00000 0.00051 0.00051 2.07439 A20 2.08893 -0.00006 0.00000 -0.00083 -0.00083 2.08810 A21 2.00133 0.00002 0.00000 0.00032 0.00032 2.00165 A22 2.12299 0.00011 0.00000 0.00080 0.00080 2.12379 A23 2.05049 -0.00008 0.00000 -0.00059 -0.00059 2.04989 A24 2.05011 -0.00004 0.00000 -0.00022 -0.00022 2.04989 A25 1.80479 0.00000 0.00000 -0.00037 -0.00037 1.80442 A26 1.59522 -0.00001 0.00000 -0.00009 -0.00009 1.59512 A27 1.76446 -0.00001 0.00000 -0.00040 -0.00040 1.76406 A28 2.07453 -0.00002 0.00000 -0.00015 -0.00015 2.07439 A29 2.08737 0.00004 0.00000 0.00073 0.00073 2.08810 A30 2.00182 -0.00002 0.00000 -0.00017 -0.00017 2.00165 D1 1.13128 -0.00006 0.00000 -0.00113 -0.00113 1.13015 D2 -1.63636 -0.00004 0.00000 -0.00164 -0.00164 -1.63800 D3 -0.60080 -0.00001 0.00000 -0.00020 -0.00020 -0.60100 D4 2.91474 0.00001 0.00000 -0.00071 -0.00071 2.91404 D5 3.07235 -0.00002 0.00000 -0.00041 -0.00041 3.07194 D6 0.30471 0.00000 0.00000 -0.00092 -0.00092 0.30379 D7 -0.00108 -0.00002 0.00000 0.00107 0.00107 0.00000 D8 -2.09800 0.00000 0.00000 0.00131 0.00131 -2.09669 D9 2.16914 0.00002 0.00000 0.00155 0.00155 2.17070 D10 2.09558 -0.00002 0.00000 0.00110 0.00110 2.09669 D11 -0.00135 0.00000 0.00000 0.00135 0.00135 0.00000 D12 -2.01739 0.00002 0.00000 0.00159 0.00159 -2.01580 D13 -2.17172 -0.00002 0.00000 0.00102 0.00102 -2.17070 D14 2.01453 0.00000 0.00000 0.00126 0.00126 2.01580 D15 -0.00151 0.00002 0.00000 0.00150 0.00150 0.00000 D16 -1.13064 0.00008 0.00000 0.00049 0.00049 -1.13015 D17 0.60259 -0.00001 0.00000 -0.00159 -0.00159 0.60100 D18 -3.07137 0.00001 0.00000 -0.00057 -0.00057 -3.07194 D19 1.63709 0.00004 0.00000 0.00091 0.00091 1.63800 D20 -2.91287 -0.00004 0.00000 -0.00117 -0.00117 -2.91404 D21 -0.30365 -0.00003 0.00000 -0.00014 -0.00014 -0.30379 D22 -0.00046 -0.00003 0.00000 0.00046 0.00046 0.00000 D23 2.09578 -0.00002 0.00000 0.00090 0.00090 2.09669 D24 -2.17202 0.00001 0.00000 0.00132 0.00132 -2.17070 D25 -2.09785 -0.00001 0.00000 0.00116 0.00116 -2.09669 D26 -0.00160 0.00001 0.00000 0.00160 0.00160 0.00000 D27 2.01378 0.00004 0.00000 0.00201 0.00201 2.01580 D28 2.16943 0.00000 0.00000 0.00127 0.00127 2.17070 D29 -2.01751 0.00001 0.00000 0.00171 0.00171 -2.01580 D30 -0.00212 0.00004 0.00000 0.00212 0.00212 0.00000 D31 1.12995 -0.00001 0.00000 0.00019 0.00019 1.13015 D32 -1.63829 0.00001 0.00000 0.00029 0.00029 -1.63800 D33 -0.60137 -0.00003 0.00000 0.00037 0.00037 -0.60100 D34 2.91357 -0.00001 0.00000 0.00046 0.00046 2.91404 D35 3.07169 0.00003 0.00000 0.00025 0.00025 3.07194 D36 0.30344 0.00004 0.00000 0.00035 0.00035 0.30379 D37 -1.12910 0.00002 0.00000 -0.00105 -0.00105 -1.13015 D38 0.60243 0.00000 0.00000 -0.00143 -0.00143 0.60100 D39 -3.07131 0.00001 0.00000 -0.00063 -0.00063 -3.07194 D40 1.63922 0.00000 0.00000 -0.00122 -0.00122 1.63801 D41 -2.91244 -0.00002 0.00000 -0.00160 -0.00160 -2.91403 D42 -0.30299 -0.00001 0.00000 -0.00080 -0.00080 -0.30379 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-8.580460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000971 -0.000013 0.000140 2 6 0 -0.000122 0.000597 1.381584 3 6 0 1.175872 0.000597 2.106447 4 6 0 2.063013 -1.882844 1.611324 5 6 0 1.152174 -2.445781 0.738477 6 6 0 0.886167 -1.883455 -0.494982 7 1 0 0.774873 0.531585 -0.518974 8 1 0 -0.932468 -0.064951 -0.530361 9 1 0 -0.889261 -0.347413 1.878467 10 1 0 2.024508 0.532233 1.717619 11 1 0 2.933316 -1.397208 1.210400 12 1 0 1.139381 -0.063883 3.177823 13 1 0 2.197537 -2.310390 2.587255 14 1 0 1.683677 -1.397860 -1.026191 15 1 0 0.410014 -3.105831 1.153333 16 1 0 0.125683 -2.311468 -1.120925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225058 2.802972 2.139980 0.000000 5 C 2.802975 2.779593 2.802975 1.381444 0.000000 6 C 2.139980 2.802973 3.225060 2.412777 1.381445 7 H 1.074248 2.120067 2.708428 3.467987 3.253958 8 H 1.073935 2.128168 3.376707 4.106635 3.409403 9 H 2.106623 1.076370 2.106623 3.338389 3.141685 10 H 2.708429 2.120067 1.074248 2.417722 3.253960 11 H 3.467986 3.253955 2.417719 1.074248 2.120067 12 H 3.376707 2.128168 1.073935 2.572088 3.409401 13 H 4.106635 3.409400 2.572088 1.073935 2.128168 14 H 2.417720 3.253957 3.467992 2.708429 2.120067 15 H 3.338393 3.141687 3.338391 2.106623 1.076370 16 H 2.572091 3.409402 4.106637 3.376707 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.417722 0.000000 8 H 2.572089 1.808591 0.000000 9 H 3.338387 3.047901 2.425717 0.000000 10 H 3.467993 2.562018 3.762147 3.047901 0.000000 11 H 2.708428 3.371921 4.444035 4.020010 2.192247 12 H 4.106636 3.762147 4.247727 2.425717 1.808591 13 H 3.376707 4.444036 4.955650 3.726122 2.977703 14 H 1.074248 2.192248 2.977702 4.020011 3.371931 15 H 2.106624 4.020015 3.726128 3.134135 4.020015 16 H 1.073935 2.977708 2.552506 3.726121 4.444042 11 12 13 14 15 11 H 0.000000 12 H 2.977703 0.000000 13 H 1.808591 2.552501 0.000000 14 H 2.562018 4.444039 3.762148 0.000000 15 H 3.047901 3.726122 2.425717 3.047901 0.000000 16 H 3.762147 4.955649 4.247727 1.808591 2.425717 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 -1.069985 1.206392 0.178349 2 6 0 -1.389795 0.000006 -0.413886 3 6 0 -1.069996 -1.206384 0.178347 4 6 0 1.069984 -1.206392 0.178349 5 6 0 1.389797 -0.000006 -0.413885 6 6 0 1.069995 1.206384 0.178347 7 1 0 -1.096119 1.281012 1.249683 8 1 0 -1.276244 2.123869 -0.340332 9 1 0 -1.567064 0.000008 -1.475559 10 1 0 -1.096132 -1.281006 1.249681 11 1 0 1.096115 -1.281012 1.249684 12 1 0 -1.276259 -2.123858 -0.340337 13 1 0 1.276242 -2.123869 -0.340331 14 1 0 1.096128 1.281007 1.249681 15 1 0 1.567071 -0.000008 -1.475556 16 1 0 1.276262 2.123858 -0.340336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349398 3.7587432 2.3801785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318968927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.602802490 A.U. after 13 cycles Convg = 0.6281D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000229 0.000000059 -0.000000017 2 6 -0.000000133 0.000000382 0.000000001 3 6 -0.000000066 -0.000000044 0.000000093 4 6 0.000000237 -0.000000060 0.000000147 5 6 -0.000000055 -0.000000174 -0.000000092 6 6 0.000000159 -0.000000173 -0.000000060 7 1 -0.000000006 -0.000000019 -0.000000008 8 1 -0.000000012 0.000000020 -0.000000010 9 1 -0.000000027 0.000000037 0.000000036 10 1 0.000000009 -0.000000036 0.000000037 11 1 0.000000096 -0.000000050 -0.000000006 12 1 -0.000000039 0.000000167 0.000000022 13 1 0.000000083 -0.000000108 -0.000000048 14 1 0.000000011 0.000000004 -0.000000037 15 1 -0.000000009 -0.000000037 -0.000000038 16 1 -0.000000019 0.000000034 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000382 RMS 0.000000101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000446 RMS 0.000000087 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 --- -0.07809 0.00296 0.00917 0.01563 0.01656 Eigenvalues --- 0.01701 0.03083 0.03120 0.03767 0.03997 Eigenvalues --- 0.04924 0.05004 0.05490 0.05886 0.06445 Eigenvalues --- 0.06458 0.06623 0.06646 0.06924 0.07546 Eigenvalues --- 0.08534 0.08746 0.10174 0.13078 0.13196 Eigenvalues --- 0.14236 0.16314 0.22124 0.38550 0.38594 Eigenvalues --- 0.38946 0.39083 0.39269 0.39604 0.39762 Eigenvalues --- 0.39798 0.39877 0.40179 0.40258 0.47997 Eigenvalues --- 0.48483 0.57758 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 -0.55503 0.55503 0.15016 -0.15014 0.15012 R1 D41 D34 D20 D4 1 -0.15006 -0.11765 -0.11765 0.11743 0.11718 RFO step: Lambda0=5.134781489D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000267 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 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00001 0.00001 4.04398 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00001 0.00001 4.04398 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A3 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A4 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A5 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A12 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A13 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A14 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D3 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D4 2.91404 0.00000 0.00000 0.00000 0.00000 2.91403 D5 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D6 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D13 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D14 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D17 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D18 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D19 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D21 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D25 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D28 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D29 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D35 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D38 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D40 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D41 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D42 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.306291D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3854 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8535 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3941 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0731 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4503 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4503 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3854 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8535 -DE/DX = 0.0 ! ! A12 A(2,3,12) 119.6393 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3941 -DE/DX = 0.0 ! ! A14 A(4,3,12) 101.0731 -DE/DX = 0.0 ! ! A15 A(10,3,12) 114.6862 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3856 -DE/DX = 0.0 ! ! A17 A(3,4,11) 91.3939 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0731 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.8535 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6393 -DE/DX = 0.0 ! ! A21 A(11,4,13) 114.6862 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.4503 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.4503 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A26 A(1,6,14) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0733 -DE/DX = 0.0 ! ! A28 A(5,6,14) 118.8535 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6392 -DE/DX = 0.0 ! ! A30 A(14,6,16) 114.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7529 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.8505 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.4345 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 166.9621 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.0095 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 17.406 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -120.1316 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3717 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 120.1312 -DE/DX = 0.0 ! ! D11 D(7,1,6,14) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.4968 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.372 -DE/DX = 0.0 ! ! D14 D(8,1,6,14) 115.4966 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7528 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.4346 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) -176.0092 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.8507 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -166.9619 -DE/DX = 0.0 ! ! D21 D(9,2,3,12) -17.4058 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 120.1313 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.372 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1315 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.0001 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.4966 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 124.3717 -DE/DX = 0.0 ! ! D29 D(12,3,4,11) -115.4969 -DE/DX = 0.0 ! ! D30 D(12,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7527 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -93.8507 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -34.4346 -DE/DX = 0.0 ! ! D34 D(11,4,5,15) 166.962 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0093 -DE/DX = 0.0 ! ! D36 D(13,4,5,15) 17.4059 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7526 -DE/DX = 0.0 ! ! D38 D(4,5,6,14) 34.4348 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.0093 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D41 D(15,5,6,14) -166.9619 -DE/DX = 0.0 ! ! D42 D(15,5,6,16) -17.4059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000971 -0.000013 0.000140 2 6 0 -0.000122 0.000597 1.381584 3 6 0 1.175872 0.000597 2.106447 4 6 0 2.063013 -1.882844 1.611324 5 6 0 1.152174 -2.445781 0.738477 6 6 0 0.886167 -1.883455 -0.494982 7 1 0 0.774873 0.531585 -0.518974 8 1 0 -0.932468 -0.064951 -0.530361 9 1 0 -0.889261 -0.347413 1.878467 10 1 0 2.024508 0.532233 1.717619 11 1 0 2.933316 -1.397208 1.210400 12 1 0 1.139381 -0.063883 3.177823 13 1 0 2.197537 -2.310390 2.587255 14 1 0 1.683677 -1.397860 -1.026191 15 1 0 0.410014 -3.105831 1.153333 16 1 0 0.125683 -2.311468 -1.120925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225058 2.802972 2.139980 0.000000 5 C 2.802975 2.779593 2.802975 1.381444 0.000000 6 C 2.139980 2.802973 3.225060 2.412777 1.381445 7 H 1.074248 2.120067 2.708428 3.467987 3.253958 8 H 1.073935 2.128168 3.376707 4.106635 3.409403 9 H 2.106623 1.076370 2.106623 3.338389 3.141685 10 H 2.708429 2.120067 1.074248 2.417722 3.253960 11 H 3.467986 3.253955 2.417719 1.074248 2.120067 12 H 3.376707 2.128168 1.073935 2.572088 3.409401 13 H 4.106635 3.409400 2.572088 1.073935 2.128168 14 H 2.417720 3.253957 3.467992 2.708429 2.120067 15 H 3.338393 3.141687 3.338391 2.106623 1.076370 16 H 2.572091 3.409402 4.106637 3.376707 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.417722 0.000000 8 H 2.572089 1.808591 0.000000 9 H 3.338387 3.047901 2.425717 0.000000 10 H 3.467993 2.562018 3.762147 3.047901 0.000000 11 H 2.708428 3.371921 4.444035 4.020010 2.192247 12 H 4.106636 3.762147 4.247727 2.425717 1.808591 13 H 3.376707 4.444036 4.955650 3.726122 2.977703 14 H 1.074248 2.192248 2.977702 4.020011 3.371931 15 H 2.106624 4.020015 3.726128 3.134135 4.020015 16 H 1.073935 2.977708 2.552506 3.726121 4.444042 11 12 13 14 15 11 H 0.000000 12 H 2.977703 0.000000 13 H 1.808591 2.552501 0.000000 14 H 2.562018 4.444039 3.762148 0.000000 15 H 3.047901 3.726122 2.425717 3.047901 0.000000 16 H 3.762147 4.955649 4.247727 1.808591 2.425717 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 -1.069985 1.206392 0.178349 2 6 0 -1.389795 0.000006 -0.413886 3 6 0 -1.069996 -1.206384 0.178347 4 6 0 1.069984 -1.206392 0.178349 5 6 0 1.389797 -0.000006 -0.413885 6 6 0 1.069995 1.206384 0.178347 7 1 0 -1.096119 1.281012 1.249683 8 1 0 -1.276244 2.123869 -0.340332 9 1 0 -1.567064 0.000008 -1.475559 10 1 0 -1.096132 -1.281006 1.249681 11 1 0 1.096115 -1.281012 1.249684 12 1 0 -1.276259 -2.123858 -0.340337 13 1 0 1.276242 -2.123869 -0.340331 14 1 0 1.096128 1.281007 1.249681 15 1 0 1.567071 -0.000008 -1.475556 16 1 0 1.276262 2.123858 -0.340336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349398 3.7587432 2.3801785 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342119 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281978 0.439227 -0.032993 -0.086030 -0.032993 3 C -0.105803 0.439227 5.342119 0.081179 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081179 5.342119 0.439227 -0.105803 5 C -0.032993 -0.086030 -0.032993 0.439227 5.281978 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342118 7 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 8 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 9 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 10 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 11 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 12 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 13 H 0.000120 0.000417 -0.009492 0.392459 -0.044227 0.003247 14 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 15 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 16 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 7 8 9 10 11 12 1 C 0.395188 0.392459 -0.043470 0.000909 0.000332 0.003247 2 C -0.054304 -0.044228 0.407757 -0.054304 -0.000075 -0.044228 3 C 0.000909 0.003247 -0.043470 0.395188 -0.016284 0.392459 4 C 0.000332 0.000120 0.000474 -0.016284 0.395188 -0.009492 5 C -0.000075 0.000417 -0.000293 -0.000075 -0.054304 0.000417 6 C -0.016284 -0.009492 0.000474 0.000332 0.000909 0.000120 7 H 0.477432 -0.023485 0.002374 0.001745 -0.000069 -0.000029 8 H -0.023485 0.468337 -0.002370 -0.000029 -0.000004 -0.000059 9 H 0.002374 -0.002370 0.469750 0.002374 -0.000006 -0.002370 10 H 0.001745 -0.000029 0.002374 0.477432 -0.001575 -0.023485 11 H -0.000069 -0.000004 -0.000006 -0.001575 0.477432 0.000226 12 H -0.000029 -0.000059 -0.002370 -0.023485 0.000226 0.468337 13 H -0.000004 -0.000001 -0.000007 0.000226 -0.023485 -0.000081 14 H -0.001575 0.000226 -0.000006 -0.000069 0.001745 -0.000004 15 H -0.000006 -0.000007 0.000041 -0.000006 0.002374 -0.000007 16 H 0.000226 -0.000081 -0.000007 -0.000004 -0.000029 -0.000001 13 14 15 16 1 C 0.000120 -0.016284 0.000474 -0.009492 2 C 0.000417 -0.000075 -0.000293 0.000417 3 C -0.009492 0.000332 0.000474 0.000120 4 C 0.392459 0.000909 -0.043470 0.003247 5 C -0.044227 -0.054304 0.407757 -0.044228 6 C 0.003247 0.395188 -0.043470 0.392459 7 H -0.000004 -0.001575 -0.000006 0.000226 8 H -0.000001 0.000226 -0.000007 -0.000081 9 H -0.000007 -0.000006 0.000041 -0.000007 10 H 0.000226 -0.000069 -0.000006 -0.000004 11 H -0.023485 0.001745 0.002374 -0.000029 12 H -0.000081 -0.000004 -0.000007 -0.000001 13 H 0.468337 -0.000029 -0.002370 -0.000059 14 H -0.000029 0.477432 0.002374 -0.023485 15 H -0.002370 0.002374 0.469750 -0.002370 16 H -0.000059 -0.023485 -0.002370 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219500 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.217625 8 H 0.214949 9 H 0.208755 10 H 0.217625 11 H 0.217625 12 H 0.214949 13 H 0.214949 14 H 0.217625 15 H 0.208755 16 H 0.214948 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010745 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1811 YYYY= -307.7762 ZZZZ= -89.1393 XXXY= 0.0003 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4722 XXZZ= -75.9978 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318968927D+02 E-N=-9.960093904243D+02 KE= 2.312135996204D+02 B after Tr= 1.689333 -1.939100 1.667328 Rot= 0.496191 0.678985 -0.503668 0.197718 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=1.3814446 B2=1.3814445 B3=2.13997986 B4=1.38144443 B5=1.38144477 B6=1.07424771 B7=1.07393465 B8=1.07637001 B9=1.0742477 B10=1.0742476 B11=1.07393463 B12=1.07393463 B13=1.07424765 B14=1.07637004 B15=1.07393465 A1=121.68418946 A2=103.38542 A3=103.38555904 A4=121.68417921 A5=118.85352894 A6=119.63926288 A7=117.45025809 A8=118.85353305 A9=91.39391956 A10=119.63928119 A11=101.07306425 A12=118.85352163 A13=117.45025615 A14=119.63924327 D1=-64.75278332 D2=-0.00010909 D3=64.75272029 D4=-34.43450608 D5=176.00946226 D6=-93.85049804 D7=34.43463607 D8=120.13131322 D9=-176.00922423 D10=-124.37200021 D11=34.43475145 D12=-93.85067514 D13=-176.00929304 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\19-Mar-2011\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Pl1208_boat_Ge ometry_modified\\0,1\C,-0.0009705093,-0.0000125004,0.0001396894\C,-0.0 001217801,0.0005966995,1.3815838963\C,1.1758723352,0.0005965269,2.1064 471619\C,2.0630132711,-1.8828438091,1.6113236898\C,1.152173852,-2.4457 811462,0.7384767277\C,0.8861668087,-1.8834554669,-0.4949817226\H,0.774 8734767,0.5315847767,-0.5189735861\H,-0.9324682568,-0.0649512137,-0.53 03605821\H,-0.8892611486,-0.3474129296,1.8784670707\H,2.0245084386,0.5 3223321,1.717619015\H,2.9333159813,-1.3972084734,1.2104004937\H,1.1393 806287,-0.063882868,3.1778230726\H,2.1975374066,-2.3103902931,2.587255 4721\H,1.6836768027,-1.3978599735,-1.0261905664\H,0.4100136024,-3.1058 305755,1.1533325668\H,0.1256826849,-2.3114681501,-1.1209247521\\Versio n=EM64L-G09RevB.01\State=1-A\HF=-231.6028025\RMSD=6.281e-09\RMSF=1.013 e-07\Dipole=0.0478711,0.0295829,-0.0267545\Quadrupole=1.0116511,-2.953 7984,1.9421473,2.3545454,0.7545421,-1.3140024\PG=C01 [X(C6H10)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 20.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 12:54:26 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ----------------------------- Pl1208_boat_Geometry_modified ----------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0009705093,-0.0000125004,0.0001396894 C,0,-0.0001217801,0.0005966995,1.3815838963 C,0,1.1758723352,0.0005965269,2.1064471619 C,0,2.0630132711,-1.8828438091,1.6113236898 C,0,1.152173852,-2.4457811462,0.7384767277 C,0,0.8861668087,-1.8834554669,-0.4949817226 H,0,0.7748734767,0.5315847767,-0.5189735861 H,0,-0.9324682568,-0.0649512137,-0.5303605821 H,0,-0.8892611486,-0.3474129296,1.8784670707 H,0,2.0245084386,0.53223321,1.717619015 H,0,2.9333159813,-1.3972084734,1.2104004937 H,0,1.1393806287,-0.063882868,3.1778230726 H,0,2.1975374066,-2.3103902931,2.5872554721 H,0,1.6836768027,-1.3978599735,-1.0261905664 H,0,0.4100136024,-3.1058305755,1.1533325668 H,0,0.1256826849,-2.3114681501,-1.1209247521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3854 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8535 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6393 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3941 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0731 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6842 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4503 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4503 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3854 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8535 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 119.6393 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3941 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 101.0731 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 114.6862 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3856 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 91.3939 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0731 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 118.8535 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6393 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 114.6862 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6842 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 117.4503 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 117.4503 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3855 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 91.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0733 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 118.8535 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6392 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 114.6862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.8505 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.4345 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 166.9621 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 176.0095 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 17.406 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -120.1316 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.3717 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 120.1312 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,14) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.4968 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.372 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,14) 115.4966 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7528 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.4346 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,12) -176.0092 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.8507 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -166.9619 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,12) -17.4058 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 120.1313 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.372 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1315 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -0.0001 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 115.4966 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) 124.3717 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,11) -115.4969 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,13) -0.0002 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7527 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) -93.8507 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -34.4346 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,15) 166.962 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.0093 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,15) 17.4059 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7526 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,14) 34.4348 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.0093 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,1) 93.8508 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,14) -166.9619 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,16) -17.4059 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 -0.000971 -0.000013 0.000140 2 6 0 -0.000122 0.000597 1.381584 3 6 0 1.175872 0.000597 2.106447 4 6 0 2.063013 -1.882844 1.611324 5 6 0 1.152174 -2.445781 0.738477 6 6 0 0.886167 -1.883455 -0.494982 7 1 0 0.774873 0.531585 -0.518974 8 1 0 -0.932468 -0.064951 -0.530361 9 1 0 -0.889261 -0.347413 1.878467 10 1 0 2.024508 0.532233 1.717619 11 1 0 2.933316 -1.397208 1.210400 12 1 0 1.139381 -0.063883 3.177823 13 1 0 2.197537 -2.310390 2.587255 14 1 0 1.683677 -1.397860 -1.026191 15 1 0 0.410014 -3.105831 1.153333 16 1 0 0.125683 -2.311468 -1.120925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225058 2.802972 2.139980 0.000000 5 C 2.802975 2.779593 2.802975 1.381444 0.000000 6 C 2.139980 2.802973 3.225060 2.412777 1.381445 7 H 1.074248 2.120067 2.708428 3.467987 3.253958 8 H 1.073935 2.128168 3.376707 4.106635 3.409403 9 H 2.106623 1.076370 2.106623 3.338389 3.141685 10 H 2.708429 2.120067 1.074248 2.417722 3.253960 11 H 3.467986 3.253955 2.417719 1.074248 2.120067 12 H 3.376707 2.128168 1.073935 2.572088 3.409401 13 H 4.106635 3.409400 2.572088 1.073935 2.128168 14 H 2.417720 3.253957 3.467992 2.708429 2.120067 15 H 3.338393 3.141687 3.338391 2.106623 1.076370 16 H 2.572091 3.409402 4.106637 3.376707 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.417722 0.000000 8 H 2.572089 1.808591 0.000000 9 H 3.338387 3.047901 2.425717 0.000000 10 H 3.467993 2.562018 3.762147 3.047901 0.000000 11 H 2.708428 3.371921 4.444035 4.020010 2.192247 12 H 4.106636 3.762147 4.247727 2.425717 1.808591 13 H 3.376707 4.444036 4.955650 3.726122 2.977703 14 H 1.074248 2.192248 2.977702 4.020011 3.371931 15 H 2.106624 4.020015 3.726128 3.134135 4.020015 16 H 1.073935 2.977708 2.552506 3.726121 4.444042 11 12 13 14 15 11 H 0.000000 12 H 2.977703 0.000000 13 H 1.808591 2.552501 0.000000 14 H 2.562018 4.444039 3.762148 0.000000 15 H 3.047901 3.726122 2.425717 3.047901 0.000000 16 H 3.762147 4.955649 4.247727 1.808591 2.425717 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 -1.069985 1.206392 0.178349 2 6 0 -1.389795 0.000006 -0.413886 3 6 0 -1.069996 -1.206384 0.178347 4 6 0 1.069984 -1.206392 0.178349 5 6 0 1.389797 -0.000006 -0.413885 6 6 0 1.069995 1.206384 0.178347 7 1 0 -1.096119 1.281012 1.249683 8 1 0 -1.276244 2.123869 -0.340332 9 1 0 -1.567064 0.000008 -1.475559 10 1 0 -1.096132 -1.281006 1.249681 11 1 0 1.096115 -1.281012 1.249684 12 1 0 -1.276259 -2.123858 -0.340337 13 1 0 1.276242 -2.123869 -0.340331 14 1 0 1.096128 1.281007 1.249681 15 1 0 1.567071 -0.000008 -1.475556 16 1 0 1.276262 2.123858 -0.340336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349398 3.7587432 2.3801785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318968927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.602802490 A.U. after 1 cycles Convg = 0.2653D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. Inverted reduced A of dimension 30 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. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342118 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281978 0.439227 -0.032993 -0.086030 -0.032993 3 C -0.105803 0.439227 5.342119 0.081179 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081179 5.342119 0.439227 -0.105803 5 C -0.032993 -0.086030 -0.032993 0.439227 5.281978 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342118 7 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 8 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 9 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 10 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 11 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 12 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 13 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 14 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 15 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 16 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 7 8 9 10 11 12 1 C 0.395188 0.392459 -0.043470 0.000909 0.000332 0.003247 2 C -0.054304 -0.044228 0.407757 -0.054304 -0.000075 -0.044228 3 C 0.000909 0.003247 -0.043470 0.395188 -0.016284 0.392459 4 C 0.000332 0.000120 0.000474 -0.016284 0.395188 -0.009492 5 C -0.000075 0.000417 -0.000293 -0.000075 -0.054304 0.000417 6 C -0.016284 -0.009492 0.000474 0.000332 0.000909 0.000120 7 H 0.477432 -0.023485 0.002374 0.001745 -0.000069 -0.000029 8 H -0.023485 0.468337 -0.002370 -0.000029 -0.000004 -0.000059 9 H 0.002374 -0.002370 0.469750 0.002374 -0.000006 -0.002370 10 H 0.001745 -0.000029 0.002374 0.477432 -0.001575 -0.023485 11 H -0.000069 -0.000004 -0.000006 -0.001575 0.477432 0.000226 12 H -0.000029 -0.000059 -0.002370 -0.023485 0.000226 0.468337 13 H -0.000004 -0.000001 -0.000007 0.000226 -0.023485 -0.000081 14 H -0.001575 0.000226 -0.000006 -0.000069 0.001745 -0.000004 15 H -0.000006 -0.000007 0.000041 -0.000006 0.002374 -0.000007 16 H 0.000226 -0.000081 -0.000007 -0.000004 -0.000029 -0.000001 13 14 15 16 1 C 0.000120 -0.016284 0.000474 -0.009492 2 C 0.000417 -0.000075 -0.000293 0.000417 3 C -0.009492 0.000332 0.000474 0.000120 4 C 0.392459 0.000909 -0.043470 0.003247 5 C -0.044228 -0.054304 0.407757 -0.044228 6 C 0.003247 0.395188 -0.043470 0.392459 7 H -0.000004 -0.001575 -0.000006 0.000226 8 H -0.000001 0.000226 -0.000007 -0.000081 9 H -0.000007 -0.000006 0.000041 -0.000007 10 H 0.000226 -0.000069 -0.000006 -0.000004 11 H -0.023485 0.001745 0.002374 -0.000029 12 H -0.000081 -0.000004 -0.000007 -0.000001 13 H 0.468337 -0.000029 -0.002370 -0.000059 14 H -0.000029 0.477432 0.002374 -0.023485 15 H -0.002370 0.002374 0.469750 -0.002370 16 H -0.000059 -0.023485 -0.002370 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219500 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.217625 8 H 0.214949 9 H 0.208755 10 H 0.217625 11 H 0.217625 12 H 0.214949 13 H 0.214949 14 H 0.217625 15 H 0.208755 16 H 0.214948 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010745 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064397 2 C -0.168905 3 C 0.064397 4 C 0.064398 5 C -0.168907 6 C 0.064398 7 H 0.003683 8 H 0.004927 9 H 0.022892 10 H 0.003683 11 H 0.003683 12 H 0.004927 13 H 0.004927 14 H 0.003683 15 H 0.022892 16 H 0.004926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073006 2 C -0.146013 3 C 0.073006 4 C 0.073008 5 C -0.146015 6 C 0.073008 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): = 587.7981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1811 YYYY= -307.7762 ZZZZ= -89.1393 XXXY= 0.0003 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4722 XXZZ= -75.9978 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318968927D+02 E-N=-9.960093905238D+02 KE= 2.312135996576D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.157 0.000 0.000 47.595 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 --- -839.9779 -0.4502 -0.4193 -0.2796 0.0005 0.0008 Low frequencies --- 0.0009 155.2759 381.9905 ****** 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 -- -839.9779 155.2759 381.9905 Red. masses -- 8.4533 2.2249 5.3916 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6193 0.0000 0.0608 Raman Activ -- 27.0068 0.1941 42.0841 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 8 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 11 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 12 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 13 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 15 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 16 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2224 441.8599 459.2527 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2190 0.0034 Raman Activ -- 21.0825 18.1776 1.7881 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 8 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 9 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 10 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 11 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 12 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 13 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 14 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 15 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.7767 494.2073 858.4677 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7656 0.0414 0.1264 Raman Activ -- 0.6453 8.2018 5.1425 Depolar (P) -- 0.7500 0.1990 0.7301 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 4 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 0.03 0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 7 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 8 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 9 1 0.13 0.00 0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 12 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 13 1 0.03 -0.04 0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 14 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.13 0.00 -0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 16 1 0.03 0.04 0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4363 872.0676 886.0757 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8897 71.8225 7.4148 Raman Activ -- 1.1333 6.2472 0.6269 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 0.04 -0.03 0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 8 1 0.29 0.06 0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.37 -0.12 0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 12 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 14 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2526 1085.2491 1105.8385 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6493 Raman Activ -- 0.7789 3.8296 7.1460 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 7 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 8 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 11 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 12 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 13 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 15 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 16 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3074 1131.1397 1160.7080 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4741 0.1531 Raman Activ -- 0.0001 0.1135 19.2994 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 8 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 11 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 12 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 13 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 15 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 16 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5789 1188.2203 1198.1746 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5112 0.0000 0.0000 Raman Activ -- 2.9768 5.4192 6.9397 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 8 1 0.35 0.07 -0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 9 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 12 1 0.35 -0.07 -0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 13 1 0.35 0.07 0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 14 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 15 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 16 1 0.35 -0.07 0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4941 1396.5624 1403.1190 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3651 3.5400 2.1048 Raman Activ -- 3.2419 7.0422 2.6145 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.05 0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 0.02 0.05 -0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 -0.02 0.05 -0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 0.02 0.05 0.05 0.03 -0.02 -0.09 7 1 -0.45 -0.06 0.01 0.23 0.20 0.05 0.06 0.41 0.07 8 1 -0.13 0.05 0.09 0.11 0.08 0.06 -0.15 -0.07 -0.04 9 1 -0.15 0.00 0.02 0.00 -0.50 0.00 -0.04 0.00 -0.18 10 1 -0.45 0.06 0.01 -0.23 0.20 -0.05 0.06 -0.41 0.07 11 1 -0.45 -0.06 -0.01 0.23 0.20 -0.05 0.06 0.41 -0.07 12 1 -0.13 -0.05 0.09 -0.11 0.08 -0.06 -0.15 0.07 -0.04 13 1 -0.13 0.05 -0.09 0.11 0.08 -0.06 -0.15 -0.07 0.04 14 1 -0.45 0.06 -0.01 -0.23 0.20 0.05 0.06 -0.41 -0.07 15 1 -0.15 0.00 -0.02 0.00 -0.50 0.00 -0.04 0.00 0.18 16 1 -0.13 -0.05 -0.09 -0.11 0.08 0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6739 1423.6113 1583.0292 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4166 Raman Activ -- 9.9355 8.8621 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 8 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 9 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 11 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 12 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 13 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 14 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 15 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7699 1671.4533 1687.0940 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5269 IR Inten -- 0.0000 0.5774 0.0557 Raman Activ -- 9.3341 3.5412 23.4326 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 8 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 9 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 11 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.34 -0.05 12 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 13 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.27 14 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 15 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 16 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.27 31 32 33 A A A Frequencies -- 1687.1692 1747.5880 3302.0159 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1370 6.8793 IR Inten -- 8.4667 0.0000 0.3764 Raman Activ -- 10.5311 22.2293 20.5968 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.04 3 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 0.07 -0.32 0.06 0.01 -0.30 0.08 0.00 0.01 0.19 8 1 -0.01 -0.16 -0.33 0.01 0.00 -0.20 -0.05 0.22 -0.13 9 1 0.00 0.00 -0.04 0.00 0.38 0.00 0.09 0.00 0.53 10 1 0.07 0.32 0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 11 1 -0.07 0.32 0.06 -0.01 0.30 0.08 0.00 0.01 -0.19 12 1 -0.01 0.16 -0.33 -0.01 0.00 0.20 -0.05 -0.22 -0.13 13 1 0.01 0.16 -0.33 -0.01 0.00 -0.20 -0.05 0.22 0.13 14 1 -0.07 -0.32 0.06 0.01 0.30 -0.08 0.00 -0.01 -0.19 15 1 0.00 0.00 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 16 1 0.01 -0.16 -0.33 0.01 0.00 0.20 -0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.8392 3307.3166 3308.9548 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4530 31.1090 Raman Activ -- 26.9746 77.5843 2.1966 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 3 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 8 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 12 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 13 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 37 38 39 A A A Frequencies -- 3317.4748 3324.6103 3379.7697 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9335 1.1084 0.0000 Raman Activ -- 0.2698 361.9234 23.5089 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 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 0.02 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 0.02 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 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 8 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 12 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 14 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 16 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 40 41 42 A A A Frequencies -- 3383.8709 3396.8096 3403.6351 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5813 12.5587 40.1075 Raman Activ -- 36.0688 92.0748 97.7711 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 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 0.00 -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 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 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 0.00 -0.02 0.04 7 1 0.00 -0.03 -0.30 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 -0.06 0.30 -0.17 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 11 1 0.00 -0.03 0.30 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 -0.06 -0.30 -0.17 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 15 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 16 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 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 -- 397.96365 480.14485 758.23777 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) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75874 2.38018 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.0 (Joules/Mol) 95.30235 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.60 568.64 635.74 660.76 (Kelvin) 661.52 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.46 1670.00 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.39 4750.86 4752.04 4758.48 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257579D-56 -56.589089 -130.301193 Total V=0 0.185325D+14 13.267934 30.550547 Vib (Bot) 0.646780D-69 -69.189243 -159.314120 Vib (Bot) 1 0.130384D+01 0.115225 0.265315 Vib (Bot) 2 0.472665D+00 -0.325446 -0.749368 Vib (Bot) 3 0.452549D+00 -0.344335 -0.792860 Vib (Bot) 4 0.390655D+00 -0.408206 -0.939929 Vib (Bot) 5 0.370587D+00 -0.431110 -0.992666 Vib (Bot) 6 0.370005D+00 -0.431793 -0.994240 Vib (Bot) 7 0.334265D+00 -0.475909 -1.095821 Vib (V=0) 0.465350D+01 0.667780 1.537620 Vib (V=0) 1 0.189643D+01 0.277936 0.639971 Vib (V=0) 2 0.118805D+01 0.074835 0.172313 Vib (V=0) 3 0.117439D+01 0.069812 0.160748 Vib (V=0) 4 0.113452D+01 0.054811 0.126207 Vib (V=0) 5 0.112236D+01 0.050133 0.115436 Vib (V=0) 6 0.112202D+01 0.049999 0.115127 Vib (V=0) 7 0.110144D+01 0.041962 0.096621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136256D+06 5.134357 11.822294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000227 0.000000054 -0.000000025 2 6 -0.000000127 0.000000371 0.000000018 3 6 -0.000000085 -0.000000025 0.000000091 4 6 0.000000232 -0.000000067 0.000000146 5 6 -0.000000038 -0.000000174 -0.000000084 6 6 0.000000142 -0.000000148 -0.000000068 7 1 -0.000000009 -0.000000019 -0.000000009 8 1 -0.000000007 0.000000019 -0.000000010 9 1 -0.000000023 0.000000039 0.000000034 10 1 0.000000011 -0.000000040 0.000000038 11 1 0.000000098 -0.000000049 -0.000000010 12 1 -0.000000035 0.000000164 0.000000019 13 1 0.000000082 -0.000000112 -0.000000046 14 1 0.000000017 0.000000000 -0.000000037 15 1 -0.000000013 -0.000000043 -0.000000035 16 1 -0.000000018 0.000000029 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000371 RMS 0.000000099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000453 RMS 0.000000086 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48020 Eigenvalues --- 0.48505 0.57777 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.55521 -0.55521 -0.14997 -0.14997 0.14997 R5 D41 D34 D20 D4 1 0.14997 -0.11744 -0.11744 0.11744 0.11744 Angle between quadratic step and forces= 55.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000267 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 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00001 0.00001 4.04398 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00001 0.00001 4.04398 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A3 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A4 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A5 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A12 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A13 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A14 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D3 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D4 2.91404 0.00000 0.00000 0.00000 0.00000 2.91403 D5 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D6 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D13 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D14 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D17 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D18 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D19 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D21 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D25 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D28 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D29 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D35 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D38 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D40 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D41 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D42 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.286274D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3854 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8535 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3941 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0731 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4503 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4503 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3854 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8535 -DE/DX = 0.0 ! ! A12 A(2,3,12) 119.6393 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3941 -DE/DX = 0.0 ! ! A14 A(4,3,12) 101.0731 -DE/DX = 0.0 ! ! A15 A(10,3,12) 114.6862 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3856 -DE/DX = 0.0 ! ! A17 A(3,4,11) 91.3939 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0731 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.8535 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6393 -DE/DX = 0.0 ! ! A21 A(11,4,13) 114.6862 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.4503 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.4503 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A26 A(1,6,14) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0733 -DE/DX = 0.0 ! ! A28 A(5,6,14) 118.8535 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6392 -DE/DX = 0.0 ! ! A30 A(14,6,16) 114.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7529 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.8505 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.4345 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 166.9621 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.0095 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 17.406 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -120.1316 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3717 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 120.1312 -DE/DX = 0.0 ! ! D11 D(7,1,6,14) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.4968 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.372 -DE/DX = 0.0 ! ! D14 D(8,1,6,14) 115.4966 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7528 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.4346 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) -176.0092 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.8507 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -166.9619 -DE/DX = 0.0 ! ! D21 D(9,2,3,12) -17.4058 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 120.1313 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.372 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1315 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.0001 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.4966 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 124.3717 -DE/DX = 0.0 ! ! D29 D(12,3,4,11) -115.4969 -DE/DX = 0.0 ! ! D30 D(12,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7527 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -93.8507 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -34.4346 -DE/DX = 0.0 ! ! D34 D(11,4,5,15) 166.962 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0093 -DE/DX = 0.0 ! ! D36 D(13,4,5,15) 17.4059 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7526 -DE/DX = 0.0 ! ! D38 D(4,5,6,14) 34.4348 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.0093 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D41 D(15,5,6,14) -166.9619 -DE/DX = 0.0 ! ! D42 D(15,5,6,16) -17.4059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RHF\3-21G\C6H10\SCAN-USER-1\19-Mar-2011\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Pl1208_b oat_Geometry_modified\\0,1\C,-0.0009705093,-0.0000125004,0.0001396894\ C,-0.0001217801,0.0005966995,1.3815838963\C,1.1758723352,0.0005965269, 2.1064471619\C,2.0630132711,-1.8828438091,1.6113236898\C,1.152173852,- 2.4457811462,0.7384767277\C,0.8861668087,-1.8834554669,-0.4949817226\H ,0.7748734767,0.5315847767,-0.5189735861\H,-0.9324682568,-0.0649512137 ,-0.5303605821\H,-0.8892611486,-0.3474129296,1.8784670707\H,2.02450843 86,0.53223321,1.717619015\H,2.9333159813,-1.3972084734,1.2104004937\H, 1.1393806287,-0.063882868,3.1778230726\H,2.1975374066,-2.3103902931,2. 5872554721\H,1.6836768027,-1.3978599735,-1.0261905664\H,0.4100136024,- 3.1058305755,1.1533325668\H,0.1256826849,-2.3114681501,-1.1209247521\\ Version=EM64L-G09RevB.01\State=1-A\HF=-231.6028025\RMSD=2.653e-09\RMSF =9.861e-08\ZeroPoint=0.151874\Thermal=0.1575029\Dipole=0.047871,0.0295 833,-0.0267544\DipoleDeriv=0.0572446,0.1396928,0.0626981,-0.085818,0.1 320758,-0.0045223,0.0279818,-0.0483053,0.0038706,0.0440836,0.0763379,- 0.0648381,0.3057294,-0.5151516,-0.1706893,-0.0649043,-0.042524,-0.0356 485,-0.0219622,0.1143157,-0.02083,-0.0411656,0.1320849,0.075425,0.0139 966,-0.0936598,0.0830669,0.0955504,-0.1380911,-0.0193354,0.0189962,0.0 105642,-0.1005631,-0.0602696,0.0656443,0.0870789,-0.1198449,0.4290918, 0.0266476,0.1997015,-0.3000917,-0.1115123,0.0267146,-0.239678,-0.08678 41,0.1249509,-0.1282801,-0.0421307,0.0956252,0.0106104,0.0365489,-0.00 13062,0.0832094,0.0576338,-0.0347927,-0.0837745,0.0379555,-0.0242728,0 .0288817,0.0756861,0.0103457,0.050496,0.0169592,-0.0721373,0.0145796,- 0.0895806,0.0252751,0.0627273,0.0488467,-0.0643599,0.0323999,0.0241902 ,-0.0749642,-0.0274821,0.0640299,-0.1184731,0.139813,0.0661646,0.06405 62,0.015326,0.0038279,-0.0187819,-0.0869192,0.0202187,-0.0771688,0.028 853,-0.0190105,0.0478081,0.0448723,0.0009778,-0.0590874,-0.028186,-0.0 006269,-0.0603839,0.0501952,0.063636,0.0571713,0.0399725,0.0199409,0.0 664529,-0.0199393,0.0209601,-0.0283501,0.0626821,-0.0472008,-0.0042612 ,-0.0294783,-0.1143544,0.0260341,0.0186629,-0.0448162,0.0330447,0.0325 65,0.1060707,-0.0423104,0.0776488,-0.0438187,-0.0269822,-0.0488003,0.0 769302,-0.0858555,0.0501713,0.0180565,0.0191518,0.0030271,-0.0121407,- 0.0000637,-0.1748392,0.0222242,-0.0838483,0.0415493,0.0468475,0.022197 8,0.0976867,0.0271911,0.0142999,-0.0563689,-0.0495066,-0.0730362,0.032 4701,-0.0837837,-0.0520122,-0.0566376,-0.0319909\Polar=58.3259732,-4.8 907978,60.7242056,8.8911724,2.7365491,69.2683014\PolarDeriv=0.9174265, 1.2532921,-3.3996989,2.7877519,2.3059591,-2.7293646,-2.2513013,-5.4302 755,7.2589408,1.2817454,-2.0582448,6.3468047,-4.2314987,2.0794454,0.41 53757,-3.2958702,2.0391389,4.9992988,3.6096531,2.3487659,-1.501481,1.0 956515,-3.5189464,-3.7465521,2.7343571,-2.0009261,3.0880664,-4.1413739 ,1.1145654,-2.3698415,5.3980443,-3.5165596,0.8357434,3.9542554,-1.9849 604,-5.3194503,-6.814,-0.1364432,-2.1366339,-2.4412531,1.2264641,5.208 3927,2.8390759,-1.0921962,7.2640937,4.4135584,5.7036163,1.2520343,0.75 51074,1.4512879,2.6780177,-1.0682247,3.4231348,0.3799911,2.88796,-5.74 08585,3.0235594,3.3420549,-1.7003616,0.6499859,-8.4252137,1.0807355,-4 .4647783,-2.8005624,-4.4652417,2.3697333,-0.1574956,-0.2152646,-0.1371 363,-1.4608264,-3.6213467,-1.6429781,1.4121212,3.2705335,2.9961669,-2. 5995645,2.9317997,-2.7886447,1.6705097,2.1860362,-6.7243252,-0.0665173 ,-1.2165131,1.5896058,0.062116,2.9334326,-1.6671243,1.9752995,6.883620 8,0.7010908,-0.9589423,-3.3497102,1.7022494,1.3908294,1.2584278,4.3487 894,1.9021374,4.3713596,-4.4620479,3.5555558,1.4172167,-7.961134,1.426 6813,-0.2287055,-2.5064551,0.2612544,-6.0146,-3.4877122,1.2036142,1.41 36835,1.9187018,-1.8648578,-1.3832585,1.8420264,0.9040559,1.9553575,2. 7449853,-0.3842436,-2.2162595,0.6101169,-0.4473337,-0.3138106,-1.32177 01,0.6900949,2.3239234,-3.4231218,-6.993341,1.2509983,-0.0170517,-3.63 34166,0.5375626,-1.7361193,0.378679,-0.9695789,-0.4901253,0.0756213,-0 .9119628,-0.3124693,-2.2492649,0.4818302,-0.5679298,-2.8626358,1.01332 32,-3.2489975,-6.4267455,-0.2612265,0.1136692,2.7101276,0.1323842,-1.5 393447,-1.945555,-1.3387755,-0.547268,1.3359405,0.7482883,-0.3010123,2 .2703189,0.1325769,-0.063364,-2.3277247,-0.0980133,2.1811816,4.4882055 ,2.8315095,2.1326056,0.5742939,0.5583442,0.4021115,1.0331089,2.9122614 ,2.7461003,-0.3048667,-0.5039721,0.4810395,-1.1486414,-0.5115043,-0.94 17754,1.0061883,0.9073599,0.5826263,7.098524,0.8724048,-0.2982769,-0.5 744556,-0.4772029,0.6283086,2.369018,1.3310395,1.2812587,0.4405101,0.3 44177,-0.2512711,-1.5165984,-0.4757069,-0.0024675,1.9450447,0.1532275, -0.2151431,0.3893117,0.6242958,0.4752267,1.850197,0.0954327,-0.2832929 ,-0.1900345,0.2685554,-0.4886047,-0.2743123,1.3047322,0.2595072,0.1655 359,0.1513392,0.3139502,0.3047398,1.6445553,10.1490617,1.3944672,-0.65 02587,-0.1438783,1.6981931,-0.7571489,0.8639256,0.4468136,0.705859,-2. 0303868,-0.8012756,2.9017061,-2.0907016,1.3534273,-1.2341397,1.6800378 ,2.3826325,-3.0128983,6.73936,3.4963095,0.7757331,-0.1546573,-2.890523 5,-0.534334,2.0283392,0.0755237,0.4038363,1.2803645,-0.9709911,-1.3138 531,2.0420393,-1.2751175,-0.5361164,0.2546936,1.9168559,0.2484063,-4.3 982271,-2.7725633,-3.0268966,-3.2025839,1.2381717,1.0672526,-0.3752187 ,-0.8628694,-2.2809372,-4.4222494,0.1351137,1.2751952,-0.6976378,0.804 3869,1.0667598,1.7900013,-1.150205,-1.7150288,0.9554616,-2.932001,-1.4 758229,-1.5079171,-2.6831999,-1.7423746,-2.7733421,-0.6783055,-2.10235 11,-2.0340242,-1.4939023,-2.1234501,-0.9668135,-1.2096681,-1.2648644,- 0.7597971,-2.2708787,-2.1898428,-4.9524417\HyperPolar=-14.4161644,10.7 134867,1.3451299,-13.1816818,-25.9491252,-16.5001296,-0.7586493,-6.422 281,-9.5777755,37.6025366\PG=C01 [X(C6H10)]\NImag=1\\0.66613939,0.1855 5713,0.18319076,0.07375797,-0.16503836,0.72475223,-0.14116896,0.011796 42,0.04304156,0.73860004,-0.02176215,-0.06414677,0.02847759,0.11768853 ,0.25266427,-0.03248776,0.09040558,-0.36505990,-0.00258507,-0.06561618 ,0.73549704,0.02741773,-0.05675549,-0.07921605,-0.30822513,-0.03574556 ,-0.05977376,0.64267807,-0.01625627,0.05115911,0.05659137,-0.07092561, -0.06419677,-0.05750914,0.23795382,0.18324588,-0.03875274,-0.01587261, -0.04522075,-0.13530291,0.00351277,-0.19795420,0.05930263,-0.07124707, 0.74815876,0.00330334,-0.00610138,-0.00427412,-0.00788613,0.00825064,- 0.00257786,-0.01377010,-0.00376625,-0.00050892,0.62481607,0.03078127,- 0.06510697,-0.07493741,0.06656270,-0.01779112,0.09524582,-0.10280304,0 .08325729,-0.00551768,0.23795928,0.26373300,0.01439851,-0.04278481,-0. 04792233,0.03549788,-0.00497056,0.05075895,-0.05415526,0.05310251,-0.0 2486870,0.12039161,-0.17977964,0.68553388,-0.02514724,0.05215657,0.041 24463,-0.02745515,0.02118155,-0.04867058,0.04160753,-0.03861759,0.0063 8091,-0.25742786,-0.06707411,-0.11438848,0.57343152,0.00732247,-0.0206 7540,-0.00686220,0.00750997,-0.02187832,-0.00422292,0.00973404,-0.0207 2132,-0.00262618,-0.11754219,-0.12767701,-0.05542714,0.24198530,0.4693 5300,-0.03472200,0.07747229,0.07090446,-0.04866641,-0.01186143,-0.0873 5954,0.08234657,-0.08499540,0.00419556,-0.13176229,0.03298698,-0.18527 124,0.08966235,-0.13512610,0.68397616,0.00260661,-0.04723570,-0.044090 73,0.01995842,0.00859034,0.05265396,-0.03839426,0.03323893,-0.01126837 ,-0.00673088,-0.03017822,-0.06348637,-0.09519718,-0.01441070,-0.014545 69,0.56122762,-0.04920489,0.08326258,0.09037382,-0.04620415,-0.0178492 6,-0.10658087,0.07994546,-0.06506110,0.01309113,0.00856345,0.09595975, 0.04064549,-0.06325747,-0.12762126,0.03972767,0.27794540,0.26377366,0. 00958466,-0.02468099,-0.04125090,0.01457716,-0.00439919,0.02297256,-0. 02996532,0.02764186,-0.00627052,-0.01633801,-0.02866970,-0.05587269,-0 .03191981,0.12904791,-0.34755691,0.08123861,-0.10817284,0.74908048,-0. 22323642,-0.12003119,0.09731957,0.00399198,0.00016569,0.00677645,-0.00 415996,0.00584065,-0.00123754,-0.00077423,-0.00474231,-0.00277749,0.00 330062,-0.00000810,0.00499835,-0.00322019,0.01120775,-0.00194651,0.236 98284,-0.12627854,-0.10929665,0.09468456,-0.00486415,0.00466892,-0.018 16970,0.01038489,-0.01100346,0.00073844,0.00179559,0.00941320,0.006650 16,-0.00557794,0.00160613,-0.01113561,0.00158428,-0.02668783,0.0066463 1,0.12334913,0.12310312,0.09858225,0.07520568,-0.13314740,0.03179292,0 .02092061,-0.01790252,0.00239317,-0.00215211,0.00193179,0.00049231,0.0 0145804,0.00091043,-0.00115610,0.00032357,-0.00138746,0.00180019,-0.00 470468,-0.00018152,-0.11738577,-0.07963040,0.14346093,-0.30001498,-0.0 2794999,-0.13731204,0.00679063,-0.00087249,0.00729921,0.00023928,-0.00 069453,0.00013858,-0.00019759,-0.00078542,-0.00083057,0.00053906,-0.00 036858,0.00113348,-0.00412896,0.00106429,-0.00138735,-0.01803314,0.000 35264,-0.01300614,0.31278499,-0.02280555,-0.03986723,0.00551237,-0.007 20239,0.00174787,-0.00995203,0.00547484,0.00132443,0.00174489,0.000270 96,0.00627724,0.00500831,-0.00295177,0.00096814,-0.00704681,0.01297523 ,-0.00964644,0.00702287,-0.01505176,0.00112592,-0.00985764,0.02614234, 0.04196182,-0.12541293,-0.00545359,-0.13823325,-0.03889547,-0.00128039 ,-0.01353958,0.00271325,0.00065601,-0.00659012,0.00047117,0.00053066,0 .00062685,-0.00039878,0.00016636,-0.00067403,0.00246184,-0.00193094,0. 00016488,0.01599460,0.00035243,0.01060831,0.14356043,0.00803613,0.1464 6331,0.00279490,-0.00025233,-0.00222100,-0.26553856,-0.07925246,0.1083 9068,-0.02566210,-0.01450010,0.01648045,0.00047752,0.00009560,-0.00018 810,0.00017505,-0.00077770,-0.00052322,0.00072953,-0.00072267,0.000300 46,0.00208297,-0.00153267,-0.00119740,0.00091578,0.00189258,0.00065316 ,0.28590953,-0.00117875,0.00455620,-0.00285450,-0.08842830,-0.08326684 ,0.04941041,0.00179677,0.00455046,0.00250724,-0.00067199,0.00072619,0. 00084074,-0.00183809,0.00155740,0.00102637,-0.00106828,0.00072566,0.00 013153,-0.00288026,0.00712012,0.00146586,0.00156521,-0.00497206,-0.000 89974,0.09297567,0.06711561,0.03399296,0.01687132,-0.01689163,0.108393 36,0.04428356,-0.13215697,-0.01973795,-0.00863068,0.01157125,0.0001453 3,0.00090757,0.00079805,-0.00052290,0.00043384,-0.00046974,-0.00003266 ,-0.00055722,0.00054669,-0.00060029,-0.00065526,-0.00586420,-0.0004169 5,-0.00054817,0.00120221,-0.11768913,-0.05194527,0.14108879,-0.0002603 6,0.00489915,0.00479515,-0.02910270,-0.01773249,0.01142560,-0.24528481 ,-0.12696088,0.08501036,-0.00095240,0.00988930,0.00319375,-0.00181606, -0.00028254,-0.00430713,0.00146974,-0.00372869,0.00187515,0.00132137,- 0.00069209,-0.00152668,0.00016638,0.00071640,0.00001104,-0.00287728,-0 .00276248,-0.00425025,0.27389532,0.00481796,-0.01100686,-0.00922574,0. 01290933,0.00466887,0.01367419,-0.14682449,-0.10931137,0.05792642,-0.0 0482342,-0.02669187,-0.00482172,0.00655922,0.00161229,0.01058724,-0.00 472466,0.00941038,-0.00501936,-0.00129653,0.00101289,0.00001392,0.0000 7557,0.00072147,0.00001367,-0.00024945,0.00712083,0.00164412,0.1324676 0,0.12311310,0.00116311,-0.00384157,-0.00196450,-0.01359811,-0.0111062 2,0.01519221,0.08375516,0.06281653,-0.11108422,-0.00054598,-0.00706793 ,-0.00244535,0.00184702,-0.00016132,0.00372307,-0.00139630,0.00326923, -0.00133068,-0.00050272,0.00109629,0.00007152,0.00022687,0.00038666,0. 00011344,-0.00365425,0.00168001,-0.00090468,-0.09466694,-0.06333340,0. 10653847,0.00136195,-0.00368492,-0.00498284,0.00436902,0.00006815,0.00 537879,-0.01361835,0.00554715,0.00333724,-0.26090966,-0.13223052,0.081 69660,-0.01171348,-0.01158081,0.02007057,-0.00247098,0.00726746,-0.000 59167,-0.00047032,0.00110526,-0.00002699,0.00002541,0.00052310,0.00000 645,0.00022289,0.00010008,0.00018695,0.00192804,-0.00062794,-0.0008501 8,0.27275738,-0.00305321,0.00625470,0.00873524,-0.00648556,0.00068446, -0.01002445,0.02063856,-0.01444101,-0.00432924,-0.11492036,-0.09543026 ,0.06567097,-0.02399716,-0.00841571,-0.00468555,0.00778624,-0.01237269 ,0.00317338,0.00085873,-0.00158654,-0.00009587,0.00007181,-0.00077464, -0.00003969,-0.00017024,0.00043977,-0.00012718,0.00295039,0.00050470,- 0.00107679,0.13384097,0.12240907,-0.00032561,0.00109938,0.00193284,-0. 00187112,0.00020809,-0.00153415,0.00563616,-0.00276169,-0.00203047,0.0 9266536,0.06535616,-0.10934062,-0.02423509,-0.01256086,0.01088760,0.00 137556,-0.00299501,0.00161193,-0.00000847,-0.00022220,-0.00006115,0.00 006963,-0.00026031,-0.00004379,-0.00008580,-0.00007786,-0.00015591,-0. 00032813,-0.00018802,0.00114152,-0.09599995,-0.05992336,0.10838068,-0. 00598673,-0.00092502,-0.00111723,0.00614998,0.00061689,-0.03929207,-0. 06539964,-0.01000483,0.01899737,-0.00149538,0.00220610,0.00408605,-0.0 0066970,-0.00033579,-0.00114357,0.00056198,-0.00086462,0.00093904,0.00 002177,0.00002777,-0.00007777,-0.00004177,0.00020974,-0.00153989,0.001 01731,0.00158849,0.00071575,0.00140418,-0.00010296,0.02795461,0.000073 97,0.00013642,0.00008553,0.06398999,0.00138042,0.00132224,-0.00557801, 0.00470377,0.00175480,0.01133407,-0.01665193,-0.03985504,0.01639086,0. 00082295,-0.00965209,-0.01472684,0.00445355,0.00097201,0.00620707,-0.0 0412457,0.00627488,-0.00285863,0.00004615,0.00072108,-0.00081299,0.000 15567,0.00098588,-0.00015157,0.00146021,-0.00497227,-0.00132152,0.0005 0440,0.00113368,0.01798790,0.00035150,-0.00011229,-0.00009822,0.006861 24,0.04194215,-0.00369436,0.00024596,-0.00036187,0.00690325,0.00140947 ,-0.01290581,0.00709869,0.02651707,-0.37286092,0.00023379,0.00010902,- 0.00246308,0.00038808,0.00022658,0.00053089,-0.00036207,0.00038781,-0. 00013041,0.00013786,-0.00007169,0.00025843,0.00021265,-0.00005387,-0.0 0085862,-0.00035441,-0.00085873,0.00110089,-0.00104182,-0.00048966,-0. 00883676,-0.00001045,-0.00043442,0.00004902,-0.00957609,-0.02632314,0. 39527807,0.00091596,-0.00361316,-0.00351867,0.00302617,0.00023218,0.00 380186,-0.00592613,0.00629344,-0.00541746,-0.06658610,-0.00322662,-0.0 3991230,0.00336269,0.01348411,-0.01696126,-0.00302182,-0.00088695,-0.0 0521265,-0.00021680,0.00062796,0.00005615,-0.00008068,0.00037924,0.000 02007,-0.00013887,0.00001769,0.00007336,0.00014243,0.00026523,0.000083 50,0.00691324,-0.01169755,0.02652703,0.00057015,-0.00082290,0.00010828 ,0.06123195,-0.00079504,0.00344585,0.00432758,-0.00352092,0.00003794,- 0.00422079,0.00625140,-0.00988380,0.00766973,0.00561230,-0.09616500,0. 13043664,-0.00707511,0.01200715,-0.02619868,-0.00301327,-0.00279432,0. 00205580,0.00017177,-0.00055557,-0.00015593,0.00020903,-0.00052464,-0. 00010559,0.00017747,-0.00013901,-0.00012541,0.00017676,-0.00032335,-0. 00007750,0.00311385,-0.00462107,0.01303476,0.00021346,0.00104290,-0.00 040246,-0.00405029,0.10070403,-0.00053661,0.00187292,0.00234463,-0.001 67155,-0.00009694,-0.00223092,0.00385613,-0.00461258,0.00219939,-0.036 35088,0.11638342,-0.31536450,-0.00049637,0.01324028,-0.02037083,-0.003 31713,-0.00408923,0.00078979,0.00011390,-0.00036777,-0.00002065,0.0000 3338,-0.00019249,-0.00003083,-0.00004716,-0.00008546,-0.00005773,-0.00 030214,0.00003185,0.00019162,-0.00312929,0.00388556,-0.00859107,-0.000 01431,0.00043619,0.00121090,0.04136715,-0.12511803,0.33927421,-0.00922 509,0.00526458,0.00834478,-0.00147915,-0.00014443,-0.00547270,0.004148 60,-0.00286774,0.00138961,0.00013822,0.00636449,0.00298202,0.00653745, 0.00462427,-0.01300939,-0.22876345,-0.12495399,0.11245567,0.00188308,- 0.00016887,-0.00035491,0.00002218,0.00026795,0.00005361,-0.00009701,0. 00011851,-0.00028280,-0.00015807,0.00076902,0.00018376,0.00005867,-0.0 0008653,0.00048971,-0.00005888,0.00049606,0.00001763,0.00032198,-0.000 24138,-0.00008101,0.23919597,0.01450924,-0.01444438,-0.01530099,0.0051 3742,0.00069036,0.01077812,-0.00904141,0.00625206,-0.00198160,0.001382 54,-0.01237654,-0.00828850,-0.00857120,-0.00839927,0.02288948,-0.11615 308,-0.09542646,0.06344974,0.00246350,0.00050469,-0.00194790,0.0004414 7,-0.00011216,0.00011166,0.00001894,0.00043987,0.00021145,0.00053221,- 0.00158689,-0.00068047,-0.00000163,0.00266948,0.00010011,0.00007160,-0 .00077466,-0.00003999,0.00000505,0.00002660,0.00004994,0.12116561,0.12 239530,0.00603881,-0.00327129,-0.00642036,0.00177754,-0.00016508,0.004 30811,-0.00326600,0.00255785,-0.00085113,0.00101608,-0.00461374,-0.000 99346,0.03130373,0.01645464,-0.00737981,0.10147936,0.07835348,-0.14149 040,-0.00087875,0.00063339,0.00118650,-0.00004236,-0.00024776,0.000100 69,-0.00000993,-0.00004455,0.00016388,0.00016537,-0.00082418,-0.000373 06,-0.00110867,-0.00005270,-0.00032235,-0.00004529,-0.00030867,0.00004 051,-0.00073290,0.00038262,0.00065270,-0.11665477,-0.08258819,0.141955 73,-0.00016285,-0.00035775,0.00031759,-0.00029262,-0.00148617,-0.00026 172,0.00058506,-0.00079187,0.00023342,-0.01555503,-0.01583783,0.012765 75,-0.20346727,-0.13513923,0.07372675,0.00828511,0.00471825,-0.0072218 9,0.00025081,-0.00022524,-0.00016511,0.00002044,-0.00003816,0.00005519 ,0.00008015,0.00058366,0.00004337,0.00027487,0.00014297,-0.00015403,0. 00054696,-0.00583298,-0.00428509,-0.00006871,0.00000065,-0.00010184,-0 .00096868,0.00330285,0.00098876,0.00224651,-0.00250976,-0.00256926,0.2 0895114,0.00021864,0.00124095,0.00043431,-0.00042575,0.00217094,0.0002 3704,-0.00025508,0.00124049,-0.00041427,-0.01350295,-0.00568341,0.0069 5703,-0.12596336,-0.16469911,0.07040605,-0.01298711,-0.00567242,0.0078 4767,-0.00025214,0.00017745,0.00007964,0.00013819,-0.00025863,-0.00003 455,0.00063725,-0.00086296,-0.00035575,-0.00020003,0.00017767,0.000172 88,-0.00333939,0.00476558,-0.00071607,0.00010191,-0.00025863,-0.000099 49,0.00284125,-0.00259247,-0.00205636,-0.00114271,0.00476843,0.0032148 0,0.15088977,0.16807876,-0.00022722,0.00070957,0.00092367,-0.00026201, 0.00082951,-0.00061563,0.00077790,-0.00006756,0.00017625,-0.02189094,- 0.01528882,0.01169794,0.07372412,0.07553284,-0.11279582,0.02743923,0.0 2150564,-0.01215312,-0.00016872,-0.00030658,0.00007848,-0.00004701,-0. 00002425,-0.00009742,0.00004336,-0.00032581,0.00013395,-0.00015031,0.0 0035243,0.00005420,-0.00361516,-0.00064534,-0.00197364,0.00000027,0.00 004532,-0.00000827,0.00118658,-0.00099633,0.00070708,-0.00324031,0.005 30112,-0.00367608,-0.07470801,-0.08433293,0.11708394,0.00066276,0.0072 3306,0.00791144,-0.00173783,0.00020179,-0.00460502,0.00376420,-0.00348 831,0.00121736,0.00355022,0.00301933,0.00072640,-0.00605996,-0.0042145 3,-0.00629712,-0.21291129,-0.10088864,-0.12638754,0.00027564,0.0001119 8,-0.00022012,0.00099296,-0.00080275,0.00024624,-0.00009180,0.00008206 ,-0.00001815,-0.00015067,0.00064254,0.00015447,0.00092528,-0.00003953, 0.00029028,-0.00006852,0.00036284,0.00004082,0.00045452,-0.00053288,-0 .00041288,-0.01477101,-0.00945050,-0.01647296,-0.00072588,0.00324151,0 .00113823,0.22589139,-0.00325273,-0.00988813,-0.00933961,0.00174870,0. 00004065,0.00521083,-0.00410279,0.00344416,-0.00159283,-0.00332918,-0. 00279241,0.00148735,0.01858761,0.01201129,0.01974644,-0.10822482,-0.09 627514,-0.07321635,0.00015889,-0.00032347,-0.00010980,0.00045478,0.001 04304,0.00002915,0.00019989,-0.00013897,-0.00008539,0.00022298,-0.0005 5554,-0.00006430,-0.00045231,0.00002647,0.00000508,0.00019962,-0.00052 464,-0.00012244,0.00015131,0.00033477,0.00071870,-0.00946485,-0.004626 42,-0.00948062,0.00258084,-0.00259264,-0.00228881,0.10452203,0.1008169 8,-0.00135905,-0.00293948,-0.00438495,0.00086898,-0.00014561,0.0025303 6,-0.00176532,0.00209302,-0.00050197,-0.00116663,0.00289726,-0.0057841 3,-0.02276273,-0.01843930,-0.01095236,-0.12994941,-0.05832346,-0.16892 919,0.00016553,-0.00024236,0.00005850,0.00036817,0.00047211,0.00078794 ,0.00010229,0.00002977,-0.00010485,0.00009697,-0.00034176,-0.00008681, -0.00036142,-0.00003056,0.00004954,0.00002760,-0.00022183,-0.00004297, -0.00146873,-0.00050642,-0.00070380,0.01317911,0.00793601,0.01309852,0 .00133610,-0.00134001,0.00046446,0.14268854,0.06910262,0.17450173\\0.0 0000023,-0.00000005,0.00000003,0.00000013,-0.00000037,-0.00000002,0.00 000009,0.00000002,-0.00000009,-0.00000023,0.00000007,-0.00000015,0.000 00004,0.00000017,0.00000008,-0.00000014,0.00000015,0.00000007,0.,0.000 00002,0.,0.,-0.00000002,0.,0.00000002,-0.00000004,-0.00000003,-0.00000 001,0.00000004,-0.00000004,-0.00000010,0.00000005,0.00000001,0.0000000 4,-0.00000016,-0.00000002,-0.00000008,0.00000011,0.00000005,-0.0000000 2,0.,0.00000004,0.00000001,0.00000004,0.00000003,0.00000002,-0.0000000 3,0.00000002\\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 12:54:32 2011.