Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-12536.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 12560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-chair-ts-fr-step2-6-31g.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97722 1.20637 0.25664 C -1.41241 -0.00002 -0.27758 H -1.80414 -0.00009 -1.27959 H -1.30074 2.12579 -0.1992 H -0.82321 1.27881 1.31732 C -0.9772 -1.20635 0.25674 H -1.30067 -2.12584 -0.19898 H -0.82303 -1.27865 1.3174 C 0.9772 -1.20635 -0.25674 C 1.41241 -0.00003 0.27758 H 1.80413 -0.00009 1.2796 H 1.30066 -2.12584 0.19898 H 0.82304 -1.27865 -1.31741 C 0.97723 1.20637 -0.25664 H 1.30074 2.12579 0.1992 H 0.82322 1.27881 -1.31732 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0059 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8899 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.8469 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.8142 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 100.5562 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 96.4384 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1793 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.5289 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.1777 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0087 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8904 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 101.8441 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5517 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4359 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.844 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 100.5514 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 96.4362 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 119.0088 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 118.8903 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 113.8165 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 118.1778 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.5289 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 118.1792 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5559 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4386 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0061 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 18.0508 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 177.7445 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 164.4845 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -35.8218 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -91.2385 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 68.4552 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -54.9422 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -177.8354 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 66.42 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) -177.8354 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 59.2715 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -56.4732 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 66.42 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -56.4731 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -172.2177 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.7437 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 35.8118 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -68.4606 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -18.0497 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -164.4942 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 91.2334 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 54.9552 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 177.8487 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -66.406 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 177.8487 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -59.2578 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 56.4875 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -66.406 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 56.4874 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 172.2327 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 91.2328 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -68.4609 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) -18.0499 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -177.7436 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -164.4945 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 35.8118 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 68.4555 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.7444 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -35.8216 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -91.2379 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 18.051 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) 164.485 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977222 1.206371 0.256638 2 6 0 -1.412412 -0.000024 -0.277578 3 1 0 -1.804141 -0.000088 -1.279589 4 1 0 -1.300741 2.125790 -0.199198 5 1 0 -0.823211 1.278812 1.317321 6 6 0 -0.977203 -1.206346 0.256741 7 1 0 -1.300665 -2.125838 -0.198983 8 1 0 -0.823034 -1.278648 1.317404 9 6 0 0.977201 -1.206348 -0.256742 10 6 0 1.412411 -0.000028 0.277580 11 1 0 1.804130 -0.000092 1.279595 12 1 0 1.300655 -2.125842 0.198983 13 1 0 0.823038 -1.278647 -1.317406 14 6 0 0.977227 1.206368 -0.256639 15 1 0 1.300743 2.125787 0.199197 16 1 0 0.823220 1.278807 -1.317323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 H 2.121163 1.075861 0.000000 4 H 1.076003 2.130188 2.437214 0.000000 5 H 1.074251 2.127506 3.056428 1.801454 0.000000 6 C 2.412717 1.389286 2.121131 3.378711 2.706391 7 H 3.378731 2.130199 2.437214 4.251628 3.757497 8 H 2.706348 2.127490 3.056413 3.757457 2.557460 9 C 3.147148 2.676920 3.199553 4.036765 3.448939 10 C 2.676973 2.878858 3.573651 3.479600 2.777499 11 H 3.199674 3.573644 4.423691 4.043071 2.922317 12 H 4.036792 3.479504 4.042866 5.000218 4.165712 13 H 3.448748 2.777293 2.922022 4.165455 4.023993 14 C 2.020724 2.676975 3.199683 2.457188 2.392525 15 H 2.457183 3.479597 4.043075 2.631813 2.545339 16 H 2.392528 2.777504 2.922332 2.545348 3.106780 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 2.020732 2.457127 2.392490 0.000000 10 C 2.676918 3.479506 2.777286 1.389286 0.000000 11 H 3.199546 4.042863 2.922007 2.121131 1.075861 12 H 2.457121 2.631586 2.545321 1.076000 2.130200 13 H 2.392495 2.545332 3.106731 1.074245 2.127489 14 C 3.147149 4.036795 3.448747 2.412716 1.389304 15 H 4.036764 5.000219 4.165452 3.378710 2.130189 16 H 3.448940 4.165715 4.023992 2.706388 2.127506 11 12 13 14 15 11 H 0.000000 12 H 2.437216 0.000000 13 H 3.056413 1.801470 0.000000 14 C 2.121162 3.378731 2.706344 0.000000 15 H 2.437216 4.251629 3.757454 1.076002 0.000000 16 H 3.056428 3.757494 2.557454 1.074251 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977222 1.206371 0.256638 2 6 0 -1.412412 -0.000024 -0.277578 3 1 0 -1.804141 -0.000088 -1.279589 4 1 0 -1.300741 2.125790 -0.199198 5 1 0 -0.823211 1.278812 1.317321 6 6 0 -0.977203 -1.206346 0.256741 7 1 0 -1.300665 -2.125838 -0.198983 8 1 0 -0.823034 -1.278648 1.317404 9 6 0 0.977201 -1.206348 -0.256742 10 6 0 1.412411 -0.000028 0.277580 11 1 0 1.804130 -0.000092 1.279595 12 1 0 1.300655 -2.125842 0.198983 13 1 0 0.823038 -1.278647 -1.317406 14 6 0 0.977227 1.206368 -0.256639 15 1 0 1.300743 2.125787 0.199197 16 1 0 0.823220 1.278807 -1.317323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895955 4.0334925 2.4711760 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7454021969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554473021 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.96D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 6.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47456 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36275 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50416 0.50724 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73326 0.75330 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99105 1.07676 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23553 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41915 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74791 1.79717 1.81753 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02580 2.04819 2.07404 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17395 4.27044 4.28231 4.41840 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088265 0.566690 -0.054916 0.362200 0.377029 -0.046245 2 C 0.566690 4.786222 0.379939 -0.028261 -0.033445 0.566714 3 H -0.054916 0.379939 0.617857 -0.007563 0.005998 -0.054917 4 H 0.362200 -0.028261 -0.007563 0.574626 -0.042453 0.005822 5 H 0.377029 -0.033445 0.005998 -0.042453 0.571780 -0.009261 6 C -0.046245 0.566714 -0.054917 0.005822 -0.009261 5.088277 7 H 0.005822 -0.028260 -0.007563 -0.000231 -0.000096 0.362200 8 H -0.009261 -0.033447 0.005998 -0.000096 0.005312 0.377030 9 C -0.023382 -0.038313 -0.001119 0.000595 -0.000202 0.137287 10 C -0.038310 -0.052456 -0.000375 0.001938 -0.006973 -0.038313 11 H -0.001117 -0.000375 0.000027 -0.000045 0.001548 -0.001119 12 H 0.000595 0.001938 -0.000045 -0.000002 -0.000044 -0.008700 13 H -0.000202 -0.006974 0.001550 -0.000044 0.000080 -0.020608 14 C 0.137320 -0.038310 -0.001117 -0.008700 -0.020607 -0.023382 15 H -0.008700 0.001938 -0.000045 -0.000770 -0.002028 0.000595 16 H -0.020606 -0.006972 0.001548 -0.002028 0.002257 -0.000202 7 8 9 10 11 12 1 C 0.005822 -0.009261 -0.023382 -0.038310 -0.001117 0.000595 2 C -0.028260 -0.033447 -0.038313 -0.052456 -0.000375 0.001938 3 H -0.007563 0.005998 -0.001119 -0.000375 0.000027 -0.000045 4 H -0.000231 -0.000096 0.000595 0.001938 -0.000045 -0.000002 5 H -0.000096 0.005312 -0.000202 -0.006973 0.001548 -0.000044 6 C 0.362200 0.377030 0.137287 -0.038313 -0.001119 -0.008700 7 H 0.574620 -0.042452 -0.008700 0.001938 -0.000045 -0.000771 8 H -0.042452 0.571779 -0.020608 -0.006974 0.001550 -0.002028 9 C -0.008700 -0.020608 5.088277 0.566715 -0.054917 0.362200 10 C 0.001938 -0.006974 0.566715 4.786223 0.379939 -0.028260 11 H -0.000045 0.001550 -0.054917 0.379939 0.617857 -0.007563 12 H -0.000771 -0.002028 0.362200 -0.028260 -0.007563 0.574620 13 H -0.002028 0.002257 0.377030 -0.033447 0.005998 -0.042452 14 C 0.000595 -0.000202 -0.046245 0.566689 -0.054916 0.005822 15 H -0.000002 -0.000044 0.005822 -0.028261 -0.007563 -0.000231 16 H -0.000044 0.000080 -0.009261 -0.033445 0.005998 -0.000096 13 14 15 16 1 C -0.000202 0.137320 -0.008700 -0.020606 2 C -0.006974 -0.038310 0.001938 -0.006972 3 H 0.001550 -0.001117 -0.000045 0.001548 4 H -0.000044 -0.008700 -0.000770 -0.002028 5 H 0.000080 -0.020607 -0.002028 0.002257 6 C -0.020608 -0.023382 0.000595 -0.000202 7 H -0.002028 0.000595 -0.000002 -0.000044 8 H 0.002257 -0.000202 -0.000044 0.000080 9 C 0.377030 -0.046245 0.005822 -0.009261 10 C -0.033447 0.566689 -0.028261 -0.033445 11 H 0.005998 -0.054916 -0.007563 0.005998 12 H -0.042452 0.005822 -0.000231 -0.000096 13 H 0.571779 -0.009261 -0.000096 0.005312 14 C -0.009261 5.088264 0.362200 0.377029 15 H -0.000096 0.362200 0.574626 -0.042453 16 H 0.005312 0.377029 -0.042453 0.571780 Mulliken charges: 1 1 C -0.335181 2 C -0.036629 3 H 0.114743 4 H 0.145014 5 H 0.151106 6 C -0.335178 7 H 0.145018 8 H 0.151107 9 C -0.335178 10 C -0.036628 11 H 0.114743 12 H 0.145019 13 H 0.151107 14 C -0.335181 15 H 0.145014 16 H 0.151106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039062 2 C 0.078114 6 C -0.039053 9 C -0.039053 10 C 0.078114 14 C -0.039061 APT charges: 1 1 C -0.870129 2 C -0.409760 3 H 0.421602 4 H 0.496841 5 H 0.367352 6 C -0.870052 7 H 0.496839 8 H 0.367306 9 C -0.870052 10 C -0.409758 11 H 0.421600 12 H 0.496839 13 H 0.367307 14 C -0.870128 15 H 0.496841 16 H 0.367352 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005936 2 C 0.011842 6 C -0.005906 9 C -0.005906 10 C 0.011842 14 C -0.005935 Electronic spatial extent (au): = 567.6663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -35.4616 ZZ= -36.1371 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2689 YY= 2.4722 ZZ= 1.7967 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7589 YYYY= -312.5111 ZZZZ= -90.7458 XXXY= 0.0001 XXXZ= 10.3601 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5127 ZZZY= 0.0000 XXYY= -110.9568 XXZZ= -72.9770 YYZZ= -69.1476 XXYZ= 0.0000 YYXZ= 3.5261 ZZXY= 0.0000 N-N= 2.317454021969D+02 E-N=-1.005885535897D+03 KE= 2.325119820324D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.956 0.000 121.009 11.592 0.000 77.544 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 0.005848307 0.002108088 -0.004194442 2 6 -0.009041975 0.000002588 0.004128754 3 1 -0.002577261 0.000001100 -0.009829558 4 1 -0.003750806 0.008004669 -0.002747022 5 1 0.000709094 0.001026569 0.009235604 6 6 0.005844622 -0.002109693 -0.004194644 7 1 -0.003754353 -0.008004910 -0.002745180 8 1 0.000706630 -0.001028378 0.009239742 9 6 -0.005844769 -0.002109717 0.004194635 10 6 0.009042044 0.000003028 -0.004128601 11 1 0.002577326 0.000000985 0.009829483 12 1 0.003754561 -0.008005023 0.002745179 13 1 -0.000706794 -0.001028482 -0.009239798 14 6 -0.005848738 0.002107458 0.004194010 15 1 0.003751205 0.008005101 0.002747266 16 1 -0.000709093 0.001026617 -0.009235430 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829558 RMS 0.005242852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012595323 RMS 0.004209235 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03856 0.00489 0.00820 0.00997 0.01195 Eigenvalues --- 0.01535 0.02506 0.02619 0.03857 0.03977 Eigenvalues --- 0.04158 0.04303 0.05333 0.05407 0.05421 Eigenvalues --- 0.05606 0.05683 0.05844 0.06155 0.06827 Eigenvalues --- 0.06982 0.07273 0.08285 0.10896 0.11939 Eigenvalues --- 0.13779 0.14641 0.15268 0.37520 0.37935 Eigenvalues --- 0.38058 0.38166 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38670 0.38732 0.38939 0.45581 Eigenvalues --- 0.49267 0.51975 Eigenvectors required to have negative eigenvalues: R4 R9 D34 D16 D38 1 -0.56470 0.56465 0.11320 0.11320 0.11318 D2 D33 D19 D41 D1 1 0.11318 0.11031 0.11031 0.11029 0.11029 RFO step: Lambda0=4.203252954D-10 Lambda=-4.48466833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613968 RMS(Int)= 0.00046173 Iteration 2 RMS(Cart)= 0.00033709 RMS(Int)= 0.00027864 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.01259 0.00000 0.02832 0.02832 2.65372 R2 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R3 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R4 3.81861 0.00276 0.00000 -0.04543 -0.04543 3.77319 R5 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R6 2.62537 0.01260 0.00000 0.02835 0.02835 2.65372 R7 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R9 3.81863 0.00277 0.00000 -0.04545 -0.04545 3.77318 R10 2.62537 0.01260 0.00000 0.02835 0.02835 2.65372 R11 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R12 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R13 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R14 2.62540 0.01259 0.00000 0.02832 0.02832 2.65372 R15 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R16 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 A1 2.07705 0.00003 0.00000 -0.00691 -0.00761 2.06943 A2 2.07502 -0.00031 0.00000 -0.01081 -0.01135 2.06367 A3 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A4 1.98643 -0.00041 0.00000 -0.01475 -0.01530 1.97114 A5 1.75504 0.00087 0.00000 0.02451 0.02449 1.77952 A6 1.68317 -0.00028 0.00000 0.01171 0.01184 1.69501 A7 2.06262 -0.00024 0.00000 -0.00619 -0.00656 2.05605 A8 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A9 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A10 2.07709 0.00003 0.00000 -0.00694 -0.00765 2.06945 A11 2.07503 -0.00031 0.00000 -0.01083 -0.01136 2.06367 A12 1.77752 0.00059 0.00000 0.02128 0.02127 1.79879 A13 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 A14 1.75496 0.00087 0.00000 0.02458 0.02456 1.77952 A15 1.68312 -0.00028 0.00000 0.01176 0.01189 1.69502 A16 1.77751 0.00059 0.00000 0.02128 0.02128 1.79879 A17 1.75495 0.00087 0.00000 0.02459 0.02457 1.77952 A18 1.68313 -0.00028 0.00000 0.01176 0.01189 1.69502 A19 2.07710 0.00003 0.00000 -0.00694 -0.00765 2.06945 A20 2.07503 -0.00031 0.00000 -0.01083 -0.01136 2.06367 A21 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 A22 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A23 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A24 2.06262 -0.00024 0.00000 -0.00619 -0.00656 2.05605 A25 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A26 1.75503 0.00087 0.00000 0.02451 0.02449 1.77952 A27 1.68317 -0.00028 0.00000 0.01171 0.01184 1.69501 A28 2.07705 0.00003 0.00000 -0.00691 -0.00761 2.06943 A29 2.07502 -0.00031 0.00000 -0.01081 -0.01134 2.06367 A30 1.98643 -0.00040 0.00000 -0.01475 -0.01530 1.97114 D1 0.31505 0.00130 0.00000 0.05640 0.05619 0.37124 D2 3.10223 0.00023 0.00000 0.00141 0.00127 3.10350 D3 2.87080 -0.00009 0.00000 -0.00797 -0.00780 2.86300 D4 -0.62521 -0.00116 0.00000 -0.06297 -0.06272 -0.68792 D5 -1.59241 -0.00016 0.00000 0.01541 0.01538 -1.57704 D6 1.19477 -0.00123 0.00000 -0.03958 -0.03954 1.15523 D7 -0.95892 0.00064 0.00000 0.01188 0.01215 -0.94677 D8 -3.10381 0.00007 0.00000 0.00268 0.00271 -3.10111 D9 1.15925 0.00038 0.00000 0.00968 0.00985 1.16910 D10 -3.10381 0.00007 0.00000 0.00268 0.00271 -3.10111 D11 1.03448 -0.00050 0.00000 -0.00652 -0.00674 1.02774 D12 -0.98564 -0.00019 0.00000 0.00048 0.00040 -0.98524 D13 1.15925 0.00038 0.00000 0.00968 0.00985 1.16910 D14 -0.98564 -0.00019 0.00000 0.00048 0.00040 -0.98524 D15 -3.00577 0.00012 0.00000 0.00749 0.00754 -2.99822 D16 -3.10221 -0.00023 0.00000 -0.00146 -0.00132 -3.10353 D17 0.62503 0.00117 0.00000 0.06308 0.06284 0.68787 D18 -1.19486 0.00124 0.00000 0.03962 0.03959 -1.15528 D19 -0.31503 -0.00130 0.00000 -0.05646 -0.05625 -0.37127 D20 -2.87096 0.00009 0.00000 0.00809 0.00791 -2.86305 D21 1.59232 0.00016 0.00000 -0.01537 -0.01534 1.57699 D22 0.95915 -0.00064 0.00000 -0.01199 -0.01226 0.94688 D23 3.10404 -0.00007 0.00000 -0.00279 -0.00282 3.10122 D24 -1.15900 -0.00038 0.00000 -0.00981 -0.00997 -1.16897 D25 3.10405 -0.00007 0.00000 -0.00279 -0.00282 3.10122 D26 -1.03424 0.00050 0.00000 0.00640 0.00662 -1.02762 D27 0.98589 0.00019 0.00000 -0.00061 -0.00053 0.98537 D28 -1.15900 -0.00038 0.00000 -0.00980 -0.00997 -1.16897 D29 0.98589 0.00019 0.00000 -0.00061 -0.00052 0.98537 D30 3.00603 -0.00012 0.00000 -0.00762 -0.00767 2.99836 D31 1.59231 0.00016 0.00000 -0.01536 -0.01533 1.57698 D32 -1.19487 0.00124 0.00000 0.03963 0.03959 -1.15528 D33 -0.31503 -0.00130 0.00000 -0.05646 -0.05625 -0.37128 D34 -3.10221 -0.00023 0.00000 -0.00147 -0.00132 -3.10353 D35 -2.87097 0.00009 0.00000 0.00809 0.00791 -2.86306 D36 0.62503 0.00117 0.00000 0.06308 0.06284 0.68787 D37 1.19477 -0.00124 0.00000 -0.03958 -0.03955 1.15523 D38 3.10223 0.00023 0.00000 0.00141 0.00127 3.10350 D39 -0.62520 -0.00116 0.00000 -0.06297 -0.06272 -0.68792 D40 -1.59240 -0.00016 0.00000 0.01540 0.01537 -1.57703 D41 0.31505 0.00130 0.00000 0.05640 0.05619 0.37124 D42 2.87080 -0.00009 0.00000 -0.00798 -0.00780 2.86300 Item Value Threshold Converged? Maximum Force 0.012595 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.036445 0.001800 NO RMS Displacement 0.015998 0.001200 NO Predicted change in Energy=-2.370060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966558 1.217500 0.249898 2 6 0 -1.429994 -0.000009 -0.274439 3 1 0 -1.817973 -0.000034 -1.292687 4 1 0 -1.316044 2.145076 -0.200534 5 1 0 -0.827595 1.294780 1.325561 6 6 0 -0.966546 -1.217489 0.249949 7 1 0 -1.316040 -2.145097 -0.200411 8 1 0 -0.827535 -1.294697 1.325610 9 6 0 0.966542 -1.217492 -0.249949 10 6 0 1.429994 -0.000013 0.274440 11 1 0 1.817970 -0.000039 1.292688 12 1 0 1.316034 -2.145100 0.200411 13 1 0 0.827532 -1.294699 -1.325610 14 6 0 0.966561 1.217497 -0.249898 15 1 0 1.316049 2.145072 0.200534 16 1 0 0.827599 1.294777 -1.325561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404290 0.000000 3 H 2.141697 1.089658 0.000000 4 H 1.088773 2.149381 2.458908 0.000000 5 H 1.087351 2.144613 3.084253 1.813987 0.000000 6 C 2.434989 1.404288 2.141694 3.410561 2.736375 7 H 3.410567 2.149387 2.458922 4.290173 3.794723 8 H 2.736351 2.144605 3.084250 3.794706 2.589477 9 C 3.148954 2.688169 3.212947 4.064419 3.465930 10 C 2.688197 2.912181 3.606269 3.516778 2.806787 11 H 3.213006 3.606267 4.461418 4.080842 2.945616 12 H 4.064450 3.516755 4.080765 5.049178 4.206410 13 H 3.465851 2.806707 2.945494 4.206276 4.058763 14 C 1.996684 2.688197 3.213008 2.464371 2.388942 15 H 2.464371 3.516778 4.080843 2.662474 2.565910 16 H 2.388942 2.806788 2.945618 2.565911 3.125399 6 7 8 9 10 6 C 0.000000 7 H 1.088773 0.000000 8 H 1.087351 1.813989 0.000000 9 C 1.996679 2.464363 2.388945 0.000000 10 C 2.688168 3.516755 2.806706 1.404288 0.000000 11 H 3.212946 4.080764 2.945491 2.141694 1.089659 12 H 2.464363 2.662418 2.565959 1.088773 2.149387 13 H 2.388946 2.565960 3.125414 1.087351 2.144605 14 C 3.148954 4.064450 3.465851 2.434989 1.404290 15 H 4.064419 5.049178 4.206276 3.410561 2.149381 16 H 3.465930 4.206410 4.058763 2.736374 2.144613 11 12 13 14 15 11 H 0.000000 12 H 2.458922 0.000000 13 H 3.084250 1.813989 0.000000 14 C 2.141697 3.410567 2.736350 0.000000 15 H 2.458908 4.290173 3.794705 1.088773 0.000000 16 H 3.084253 3.794722 2.589476 1.087351 1.813987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965158 1.217499 0.255260 2 6 0 -1.431496 -0.000011 -0.266497 3 1 0 -1.825121 -0.000036 -1.282575 4 1 0 -1.317139 2.145074 -0.193226 5 1 0 -0.820226 1.294779 1.330134 6 6 0 -0.965142 -1.217491 0.255311 7 1 0 -1.317129 -2.145098 -0.193102 8 1 0 -0.820162 -1.294698 1.330183 9 6 0 0.965142 -1.217490 -0.255311 10 6 0 1.431495 -0.000011 0.266498 11 1 0 1.825118 -0.000037 1.282577 12 1 0 1.317129 -2.145098 0.193102 13 1 0 0.820162 -1.294698 -1.330184 14 6 0 0.965158 1.217498 -0.255260 15 1 0 1.317139 2.145074 0.193225 16 1 0 0.820226 1.294778 -1.330135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175344 4.0190994 2.4439377 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2053982264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002878 -0.000001 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905219 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309208 0.000202881 -0.000737788 2 6 -0.001425690 0.000001163 0.000800596 3 1 0.000123448 0.000000050 -0.000603188 4 1 -0.000281315 0.000419445 -0.000026337 5 1 -0.000136012 0.000153935 0.000507661 6 6 0.001309629 -0.000203245 -0.000737989 7 1 -0.000281588 -0.000419239 -0.000026870 8 1 -0.000136363 -0.000154986 0.000508083 9 6 -0.001309668 -0.000203296 0.000738013 10 6 0.001425651 0.000001199 -0.000800596 11 1 -0.000123381 0.000000045 0.000603162 12 1 0.000281597 -0.000419258 0.000026865 13 1 0.000136372 -0.000154993 -0.000508090 14 6 -0.001309252 0.000202863 0.000737767 15 1 0.000281334 0.000419493 0.000026358 16 1 0.000136029 0.000153943 -0.000507647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425690 RMS 0.000604342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852711 RMS 0.000268341 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00489 0.00870 0.01045 0.01195 Eigenvalues --- 0.01538 0.02505 0.02618 0.03855 0.03976 Eigenvalues --- 0.04155 0.04307 0.05332 0.05405 0.05425 Eigenvalues --- 0.05603 0.05681 0.05842 0.06158 0.06822 Eigenvalues --- 0.06979 0.07271 0.08306 0.10888 0.11919 Eigenvalues --- 0.13765 0.14641 0.15257 0.37517 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38518 0.38599 0.38670 0.38938 0.45578 Eigenvalues --- 0.49266 0.51549 Eigenvectors required to have negative eigenvalues: R4 R9 D34 D16 D38 1 -0.56631 0.56626 0.11120 0.11120 0.11119 D2 D33 D19 D41 D1 1 0.11119 0.10801 0.10801 0.10800 0.10799 RFO step: Lambda0=7.363866461D-13 Lambda=-1.32378474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572130 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00004955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R2 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R3 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R4 3.77319 -0.00027 0.00000 -0.04555 -0.04555 3.72764 R5 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R6 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77318 -0.00027 0.00000 -0.04554 -0.04554 3.72764 R10 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R11 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R12 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R13 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R14 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A2 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A3 1.79881 0.00008 0.00000 0.00852 0.00855 1.80736 A4 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A5 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A6 1.69501 0.00005 0.00000 0.00915 0.00916 1.70416 A7 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A8 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A9 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A10 2.06945 0.00002 0.00000 -0.00450 -0.00458 2.06486 A11 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A12 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A13 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A14 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A15 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A16 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A17 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A18 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A19 2.06945 0.00002 0.00000 -0.00450 -0.00458 2.06486 A20 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A21 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A22 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A23 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A24 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A25 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A26 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A27 1.69501 0.00005 0.00000 0.00915 0.00916 1.70416 A28 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A29 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A30 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 D1 0.37124 0.00025 0.00000 0.02034 0.02030 0.39154 D2 3.10350 -0.00001 0.00000 -0.00342 -0.00344 3.10006 D3 2.86300 -0.00002 0.00000 -0.00602 -0.00599 2.85701 D4 -0.68792 -0.00027 0.00000 -0.02978 -0.02973 -0.71765 D5 -1.57704 0.00007 0.00000 0.00868 0.00867 -1.56836 D6 1.15523 -0.00019 0.00000 -0.01508 -0.01507 1.14016 D7 -0.94677 0.00012 0.00000 0.00329 0.00331 -0.94347 D8 -3.10111 0.00003 0.00000 0.00207 0.00207 -3.09903 D9 1.16910 0.00008 0.00000 0.00457 0.00459 1.17369 D10 -3.10111 0.00003 0.00000 0.00207 0.00207 -3.09903 D11 1.02774 -0.00006 0.00000 0.00085 0.00084 1.02858 D12 -0.98524 -0.00001 0.00000 0.00335 0.00336 -0.98188 D13 1.16910 0.00008 0.00000 0.00457 0.00459 1.17369 D14 -0.98524 -0.00001 0.00000 0.00335 0.00336 -0.98188 D15 -2.99822 0.00005 0.00000 0.00585 0.00588 -2.99235 D16 -3.10353 0.00001 0.00000 0.00345 0.00347 -3.10007 D17 0.68787 0.00027 0.00000 0.02982 0.02977 0.71764 D18 -1.15528 0.00019 0.00000 0.01512 0.01511 -1.14017 D19 -0.37127 -0.00025 0.00000 -0.02031 -0.02027 -0.39155 D20 -2.86305 0.00002 0.00000 0.00606 0.00603 -2.85702 D21 1.57699 -0.00007 0.00000 -0.00864 -0.00863 1.56835 D22 0.94688 -0.00012 0.00000 -0.00338 -0.00340 0.94349 D23 3.10122 -0.00003 0.00000 -0.00216 -0.00217 3.09906 D24 -1.16897 -0.00008 0.00000 -0.00467 -0.00469 -1.17366 D25 3.10122 -0.00003 0.00000 -0.00216 -0.00217 3.09906 D26 -1.02762 0.00006 0.00000 -0.00095 -0.00093 -1.02856 D27 0.98537 0.00001 0.00000 -0.00345 -0.00346 0.98191 D28 -1.16897 -0.00008 0.00000 -0.00467 -0.00469 -1.17366 D29 0.98537 0.00001 0.00000 -0.00345 -0.00346 0.98191 D30 2.99836 -0.00005 0.00000 -0.00596 -0.00598 2.99237 D31 1.57698 -0.00007 0.00000 -0.00864 -0.00863 1.56835 D32 -1.15528 0.00019 0.00000 0.01512 0.01511 -1.14017 D33 -0.37128 -0.00025 0.00000 -0.02031 -0.02027 -0.39155 D34 -3.10353 0.00001 0.00000 0.00345 0.00347 -3.10007 D35 -2.86306 0.00002 0.00000 0.00606 0.00603 -2.85702 D36 0.68787 0.00027 0.00000 0.02982 0.02977 0.71764 D37 1.15523 -0.00019 0.00000 -0.01508 -0.01507 1.14016 D38 3.10350 -0.00001 0.00000 -0.00342 -0.00344 3.10006 D39 -0.68792 -0.00027 0.00000 -0.02978 -0.02973 -0.71765 D40 -1.57703 0.00007 0.00000 0.00868 0.00867 -1.56836 D41 0.37124 0.00025 0.00000 0.02033 0.02030 0.39154 D42 2.86300 -0.00002 0.00000 -0.00602 -0.00599 2.85701 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022193 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-6.701492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954815 1.218381 0.247178 2 6 0 -1.429797 0.000001 -0.271905 3 1 0 -1.814217 -0.000003 -1.292503 4 1 0 -1.311385 2.145361 -0.201528 5 1 0 -0.825314 1.298815 1.324982 6 6 0 -0.954814 -1.218374 0.247188 7 1 0 -1.311391 -2.145359 -0.201502 8 1 0 -0.825304 -1.298793 1.324992 9 6 0 0.954810 -1.218377 -0.247188 10 6 0 1.429796 -0.000002 0.271905 11 1 0 1.814217 -0.000008 1.292503 12 1 0 1.311385 -2.145362 0.201503 13 1 0 0.825300 -1.298795 -1.324992 14 6 0 0.954817 1.218379 -0.247178 15 1 0 1.311390 2.145358 0.201528 16 1 0 0.825317 1.298813 -1.324982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406949 0.000000 3 H 2.143281 1.090596 0.000000 4 H 1.089849 2.149777 2.458791 0.000000 5 H 1.088532 2.145312 3.084816 1.811944 0.000000 6 C 2.436756 1.406949 2.143281 3.412214 2.741286 7 H 3.412215 2.149779 2.458794 4.290720 3.798521 8 H 2.741282 2.145311 3.084816 3.798518 2.597608 9 C 3.135100 2.677948 3.200724 4.056163 3.460754 10 C 2.677954 2.910842 3.601527 3.512947 2.807386 11 H 3.200736 3.601527 4.455086 4.074816 2.941958 12 H 4.056170 3.512944 4.074802 5.044964 4.205954 13 H 3.460738 2.807370 2.941933 4.205925 4.061338 14 C 1.972582 2.677954 3.200736 2.448888 2.376347 15 H 2.448888 3.512947 4.074816 2.653564 2.558181 16 H 2.376347 2.807386 2.941958 2.558181 3.122001 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 H 1.088532 1.811944 0.000000 9 C 1.972580 2.448888 2.376347 0.000000 10 C 2.677948 3.512944 2.807370 1.406949 0.000000 11 H 3.200724 4.074802 2.941933 2.143281 1.090596 12 H 2.448888 2.653557 2.558192 1.089849 2.149779 13 H 2.376347 2.558192 3.122005 1.088532 2.145311 14 C 3.135100 4.056170 3.460738 2.436755 1.406949 15 H 4.056163 5.044964 4.205926 3.412214 2.149777 16 H 3.460753 4.205953 4.061338 2.741286 2.145312 11 12 13 14 15 11 H 0.000000 12 H 2.458794 0.000000 13 H 3.084816 1.811944 0.000000 14 C 2.143281 3.412215 2.741281 0.000000 15 H 2.458791 4.290720 3.798518 1.089849 0.000000 16 H 3.084816 3.798521 2.597608 1.088532 1.811944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952932 1.218378 0.254345 2 6 0 -1.431799 -0.000002 -0.261154 3 1 0 -1.823878 -0.000007 -1.278835 4 1 0 -1.312865 2.145358 -0.191669 5 1 0 -0.815336 1.298812 1.331146 6 6 0 -0.952928 -1.218377 0.254356 7 1 0 -1.312864 -2.145363 -0.191643 8 1 0 -0.815323 -1.298796 1.331156 9 6 0 0.952928 -1.218377 -0.254356 10 6 0 1.431799 -0.000002 0.261154 11 1 0 1.823878 -0.000007 1.278835 12 1 0 1.312865 -2.145362 0.191643 13 1 0 0.815323 -1.298796 -1.331156 14 6 0 0.952931 1.218379 -0.254345 15 1 0 1.312865 2.145358 0.191669 16 1 0 0.815336 1.298812 -1.331146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155602 4.0608305 2.4562919 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5410163047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001255 0.000000 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981104 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193384 0.000158999 -0.000018181 2 6 -0.000188838 0.000000022 -0.000058060 3 1 0.000060163 -0.000000011 0.000033148 4 1 0.000004434 -0.000019445 0.000028881 5 1 -0.000030681 0.000027929 -0.000018555 6 6 0.000193583 -0.000158876 -0.000018254 7 1 0.000004507 0.000019492 0.000028748 8 1 -0.000030815 -0.000028111 -0.000018556 9 6 -0.000193526 -0.000158825 0.000018280 10 6 0.000188745 0.000000022 0.000058063 11 1 -0.000060159 -0.000000012 -0.000033178 12 1 -0.000004520 0.000019494 -0.000028755 13 1 0.000030812 -0.000028118 0.000018553 14 6 -0.000193325 0.000158955 0.000018207 15 1 -0.000004446 -0.000019452 -0.000028889 16 1 0.000030679 0.000027936 0.000018550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193583 RMS 0.000085723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170866 RMS 0.000043394 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00778 0.01001 0.01195 Eigenvalues --- 0.01536 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05331 0.05402 0.05426 Eigenvalues --- 0.05599 0.05679 0.05841 0.06160 0.06818 Eigenvalues --- 0.06976 0.07269 0.08307 0.10878 0.11897 Eigenvalues --- 0.13751 0.14632 0.15245 0.37514 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38522 0.38599 0.38670 0.38938 0.45575 Eigenvalues --- 0.49266 0.51421 Eigenvectors required to have negative eigenvalues: R4 R9 D34 D16 D38 1 0.56666 -0.56663 -0.11051 -0.11051 -0.11049 D2 D33 D19 D41 D1 1 -0.11049 -0.10717 -0.10717 -0.10715 -0.10714 RFO step: Lambda0=5.626089872D-13 Lambda=-3.94588366D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132139 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R2 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R3 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R4 3.72764 -0.00010 0.00000 -0.00952 -0.00952 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R7 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71812 R10 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R11 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R12 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A2 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A3 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A4 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A5 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A6 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A7 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A8 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A9 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A10 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A11 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A12 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A16 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A17 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A18 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A19 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A20 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A21 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A22 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A23 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A24 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A25 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A29 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A30 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 D1 0.39154 0.00002 0.00000 0.00328 0.00328 0.39481 D2 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D3 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D4 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D5 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D6 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D7 -0.94347 0.00003 0.00000 0.00062 0.00062 -0.94284 D8 -3.09903 0.00001 0.00000 0.00064 0.00064 -3.09840 D9 1.17369 0.00002 0.00000 0.00109 0.00110 1.17478 D10 -3.09903 0.00001 0.00000 0.00064 0.00064 -3.09840 D11 1.02858 -0.00001 0.00000 0.00065 0.00065 1.02923 D12 -0.98188 0.00000 0.00000 0.00111 0.00111 -0.98077 D13 1.17369 0.00002 0.00000 0.00109 0.00110 1.17478 D14 -0.98188 0.00000 0.00000 0.00111 0.00111 -0.98077 D15 -2.99235 0.00002 0.00000 0.00157 0.00157 -2.99078 D16 -3.10007 0.00000 0.00000 0.00075 0.00075 -3.09932 D17 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D18 -1.14017 0.00000 0.00000 0.00251 0.00251 -1.13766 D19 -0.39155 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D20 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D21 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D22 0.94349 -0.00003 0.00000 -0.00064 -0.00064 0.94284 D23 3.09906 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D24 -1.17366 -0.00002 0.00000 -0.00112 -0.00112 -1.17478 D25 3.09906 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D26 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D27 0.98191 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D28 -1.17366 -0.00002 0.00000 -0.00112 -0.00112 -1.17478 D29 0.98191 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D30 2.99237 -0.00002 0.00000 -0.00159 -0.00160 2.99078 D31 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D32 -1.14017 0.00000 0.00000 0.00251 0.00251 -1.13766 D33 -0.39155 -0.00002 0.00000 -0.00327 -0.00326 -0.39481 D34 -3.10007 0.00000 0.00000 0.00075 0.00075 -3.09932 D35 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D36 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D37 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D38 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D39 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D40 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D41 0.39154 0.00002 0.00000 0.00328 0.00327 0.39481 D42 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004695 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.972910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952330 1.218638 0.246729 2 6 0 -1.429302 0.000004 -0.271414 3 1 0 -1.813104 0.000004 -1.292183 4 1 0 -1.310097 2.145269 -0.201828 5 1 0 -0.824683 1.299899 1.324753 6 6 0 -0.952333 -1.218632 0.246729 7 1 0 -1.310103 -2.145261 -0.201827 8 1 0 -0.824686 -1.299893 1.324753 9 6 0 0.952329 -1.218634 -0.246729 10 6 0 1.429301 0.000000 0.271414 11 1 0 1.813103 0.000000 1.292183 12 1 0 1.310097 -2.145265 0.201828 13 1 0 0.824682 -1.299895 -1.324753 14 6 0 0.952333 1.218636 -0.246729 15 1 0 1.310102 2.145266 0.201828 16 1 0 0.824686 1.299897 -1.324753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 2.143421 1.090539 0.000000 4 H 1.089883 2.149701 2.458465 0.000000 5 H 1.088592 2.145470 3.084649 1.811277 0.000000 6 C 2.437270 1.407496 2.143421 3.412481 2.742522 7 H 3.412481 2.149701 2.458465 4.290530 3.799370 8 H 2.742522 2.145470 3.084649 3.799370 2.599792 9 C 3.132335 2.675417 3.197761 4.054187 3.459818 10 C 2.675416 2.909686 3.599726 3.511472 2.807081 11 H 3.197761 3.599726 4.452901 4.072914 2.940870 12 H 4.054187 3.511472 4.072914 5.043514 4.205639 13 H 3.459818 2.807081 2.940870 4.205639 4.061923 14 C 1.967547 2.675417 3.197761 2.445251 2.373593 15 H 2.445251 3.511473 4.072915 2.651110 2.555957 16 H 2.373593 2.807081 2.940870 2.555957 3.120945 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 1.967547 2.445251 2.373593 0.000000 10 C 2.675416 3.511472 2.807081 1.407496 0.000000 11 H 3.197761 4.072914 2.940870 2.143421 1.090539 12 H 2.445251 2.651110 2.555957 1.089883 2.149701 13 H 2.373593 2.555957 3.120945 1.088592 2.145470 14 C 3.132335 4.054187 3.459818 2.437270 1.407496 15 H 4.054187 5.043514 4.205639 3.412481 2.149701 16 H 3.459818 4.205639 4.061923 2.742522 2.145470 11 12 13 14 15 11 H 0.000000 12 H 2.458465 0.000000 13 H 3.084649 1.811277 0.000000 14 C 2.143420 3.412481 2.742522 0.000000 15 H 2.458465 4.290530 3.799370 1.089883 0.000000 16 H 3.084649 3.799370 2.599792 1.088592 1.811277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950364 1.218635 0.254200 2 6 0 -1.431389 0.000000 -0.260182 3 1 0 -1.823195 0.000000 -1.277906 4 1 0 -1.311644 2.145265 -0.191534 5 1 0 -0.814256 1.299896 1.331188 6 6 0 -0.950364 -1.218635 0.254200 7 1 0 -1.311644 -2.145265 -0.191533 8 1 0 -0.814256 -1.299896 1.331188 9 6 0 0.950364 -1.218635 -0.254200 10 6 0 1.431388 0.000000 0.260182 11 1 0 1.823195 0.000000 1.277906 12 1 0 1.311644 -2.145265 0.191533 13 1 0 0.814256 -1.299896 -1.331188 14 6 0 0.950364 1.218635 -0.254200 15 1 0 1.311644 2.145265 0.191534 16 1 0 0.814256 1.299896 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709050 2.4592521 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276287084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000231 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001685 0.000025106 0.000014377 2 6 -0.000016280 0.000000017 -0.000034880 3 1 0.000005171 -0.000000013 0.000007386 4 1 0.000002289 -0.000006001 -0.000001060 5 1 -0.000004185 -0.000000387 -0.000007449 6 6 0.000001686 -0.000025084 0.000014350 7 1 0.000002283 0.000005978 -0.000001066 8 1 -0.000004190 0.000000384 -0.000007438 9 6 -0.000001730 -0.000025120 -0.000014367 10 6 0.000016341 0.000000016 0.000034881 11 1 -0.000005165 -0.000000013 -0.000007370 12 1 -0.000002279 0.000005978 0.000001072 13 1 0.000004197 0.000000388 0.000007440 14 6 -0.000001730 0.000025144 -0.000014392 15 1 -0.000002285 -0.000006003 0.000001066 16 1 0.000004192 -0.000000391 0.000007450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034881 RMS 0.000012033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022476 RMS 0.000005483 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05330 0.05401 0.05424 Eigenvalues --- 0.05599 0.05678 0.05841 0.06155 0.06817 Eigenvalues --- 0.06976 0.07269 0.08299 0.10877 0.11893 Eigenvalues --- 0.13748 0.14630 0.15243 0.37514 0.37935 Eigenvalues --- 0.37961 0.38166 0.38194 0.38296 0.38313 Eigenvalues --- 0.38513 0.38599 0.38670 0.38938 0.45574 Eigenvalues --- 0.49266 0.51433 Eigenvectors required to have negative eigenvalues: R4 R9 D34 D16 D38 1 0.56672 -0.56669 -0.11038 -0.11038 -0.11037 D2 D33 D19 D41 D1 1 -0.11037 -0.10702 -0.10702 -0.10700 -0.10699 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002417 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 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D5 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D8 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D9 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D10 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D11 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D12 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D13 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D14 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D15 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99079 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D33 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D34 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D35 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D36 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D37 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D40 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D42 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.427968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.6341 -DE/DX = 0.0 ! ! A4 A(4,1,5) 112.4945 -DE/DX = 0.0 ! ! A5 A(4,1,14) 102.3893 -DE/DX = 0.0 ! ! A6 A(5,1,14) 97.7501 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9525 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(2,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(2,6,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.7501 -DE/DX = 0.0 ! ! A16 A(6,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(6,9,12) 102.3893 -DE/DX = 0.0 ! ! A18 A(6,9,13) 97.7501 -DE/DX = 0.0 ! ! A19 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,13) 117.9645 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,11) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,10,14) 119.9525 -DE/DX = 0.0 ! ! A24 A(11,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,14,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(10,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(10,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 22.621 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.5779 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 163.6146 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -41.4285 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -89.7737 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.0209 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.5252 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 67.3101 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.5252 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 58.9706 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.1942 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 67.3101 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.1942 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -171.3589 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -65.1833 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 89.7737 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.021 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.5252 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -67.31 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -67.31 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 171.359 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 89.7737 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -65.1833 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -22.621 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.5779 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -163.6146 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 41.4284 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 65.1833 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.5779 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -41.4284 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -89.7737 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 22.621 -DE/DX = 0.0 ! ! D42 D(11,10,14,16) 163.6146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952330 1.218638 0.246729 2 6 0 -1.429302 0.000004 -0.271414 3 1 0 -1.813104 0.000004 -1.292183 4 1 0 -1.310097 2.145269 -0.201828 5 1 0 -0.824683 1.299899 1.324753 6 6 0 -0.952333 -1.218632 0.246729 7 1 0 -1.310103 -2.145261 -0.201827 8 1 0 -0.824686 -1.299893 1.324753 9 6 0 0.952329 -1.218634 -0.246729 10 6 0 1.429301 0.000000 0.271414 11 1 0 1.813103 0.000000 1.292183 12 1 0 1.310097 -2.145265 0.201828 13 1 0 0.824682 -1.299895 -1.324753 14 6 0 0.952333 1.218636 -0.246729 15 1 0 1.310102 2.145266 0.201828 16 1 0 0.824686 1.299897 -1.324753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 2.143421 1.090539 0.000000 4 H 1.089883 2.149701 2.458465 0.000000 5 H 1.088592 2.145470 3.084649 1.811277 0.000000 6 C 2.437270 1.407496 2.143421 3.412481 2.742522 7 H 3.412481 2.149701 2.458465 4.290530 3.799370 8 H 2.742522 2.145470 3.084649 3.799370 2.599792 9 C 3.132335 2.675417 3.197761 4.054187 3.459818 10 C 2.675416 2.909686 3.599726 3.511472 2.807081 11 H 3.197761 3.599726 4.452901 4.072914 2.940870 12 H 4.054187 3.511472 4.072914 5.043514 4.205639 13 H 3.459818 2.807081 2.940870 4.205639 4.061923 14 C 1.967547 2.675417 3.197761 2.445251 2.373593 15 H 2.445251 3.511473 4.072915 2.651110 2.555957 16 H 2.373593 2.807081 2.940870 2.555957 3.120945 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 1.967547 2.445251 2.373593 0.000000 10 C 2.675416 3.511472 2.807081 1.407496 0.000000 11 H 3.197761 4.072914 2.940870 2.143421 1.090539 12 H 2.445251 2.651110 2.555957 1.089883 2.149701 13 H 2.373593 2.555957 3.120945 1.088592 2.145470 14 C 3.132335 4.054187 3.459818 2.437270 1.407496 15 H 4.054187 5.043514 4.205639 3.412481 2.149701 16 H 3.459818 4.205639 4.061923 2.742522 2.145470 11 12 13 14 15 11 H 0.000000 12 H 2.458465 0.000000 13 H 3.084649 1.811277 0.000000 14 C 2.143420 3.412481 2.742522 0.000000 15 H 2.458465 4.290530 3.799370 1.089883 0.000000 16 H 3.084649 3.799370 2.599792 1.088592 1.811277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950364 1.218635 0.254200 2 6 0 -1.431389 0.000000 -0.260182 3 1 0 -1.823195 0.000000 -1.277906 4 1 0 -1.311644 2.145265 -0.191534 5 1 0 -0.814256 1.299896 1.331188 6 6 0 -0.950364 -1.218635 0.254200 7 1 0 -1.311644 -2.145265 -0.191533 8 1 0 -0.814256 -1.299896 1.331188 9 6 0 0.950364 -1.218635 -0.254200 10 6 0 1.431388 0.000000 0.260182 11 1 0 1.823195 0.000000 1.277906 12 1 0 1.311644 -2.145265 0.191533 13 1 0 0.814256 -1.299896 -1.331188 14 6 0 0.950364 1.218635 -0.254200 15 1 0 1.311644 2.145265 0.191534 16 1 0 0.814256 1.299896 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709050 2.4592521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552866 -0.053272 0.359563 0.375396 -0.047609 2 C 0.552866 4.831591 0.377856 -0.028095 -0.033089 0.552866 3 H -0.053272 0.377856 0.616932 -0.007270 0.005619 -0.053272 4 H 0.359563 -0.028095 -0.007270 0.577363 -0.041723 0.005478 5 H 0.375396 -0.033089 0.005619 -0.041723 0.575623 -0.008052 6 C -0.047609 0.552866 -0.053272 0.005478 -0.008052 5.092113 7 H 0.005478 -0.028095 -0.007270 -0.000204 -0.000122 0.359563 8 H -0.008052 -0.033089 0.005619 -0.000122 0.004809 0.375396 9 C -0.021657 -0.040062 -0.001121 0.000565 -0.000150 0.148781 10 C -0.040062 -0.055274 -0.000547 0.002172 -0.007663 -0.040062 11 H -0.001121 -0.000547 0.000027 -0.000048 0.001524 -0.001121 12 H 0.000565 0.002172 -0.000048 -0.000002 -0.000044 -0.009392 13 H -0.000150 -0.007663 0.001524 -0.000044 0.000066 -0.023416 14 C 0.148781 -0.040062 -0.001121 -0.009392 -0.023416 -0.021657 15 H -0.009392 0.002172 -0.000048 -0.000788 -0.002091 0.000565 16 H -0.023416 -0.007663 0.001524 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 -0.040062 -0.001121 0.000565 2 C -0.028095 -0.033089 -0.040062 -0.055274 -0.000547 0.002172 3 H -0.007270 0.005619 -0.001121 -0.000547 0.000027 -0.000048 4 H -0.000204 -0.000122 0.000565 0.002172 -0.000048 -0.000002 5 H -0.000122 0.004809 -0.000150 -0.007663 0.001524 -0.000044 6 C 0.359563 0.375396 0.148781 -0.040062 -0.001121 -0.009392 7 H 0.577363 -0.041723 -0.009392 0.002172 -0.000048 -0.000788 8 H -0.041723 0.575623 -0.023416 -0.007663 0.001524 -0.002091 9 C -0.009392 -0.023416 5.092113 0.552866 -0.053272 0.359563 10 C 0.002172 -0.007663 0.552866 4.831591 0.377856 -0.028095 11 H -0.000048 0.001524 -0.053272 0.377856 0.616932 -0.007270 12 H -0.000788 -0.002091 0.359563 -0.028095 -0.007270 0.577363 13 H -0.002091 0.002412 0.375396 -0.033089 0.005619 -0.041723 14 C 0.000565 -0.000150 -0.047609 0.552866 -0.053272 0.005478 15 H -0.000002 -0.000044 0.005478 -0.028095 -0.007270 -0.000204 16 H -0.000044 0.000066 -0.008052 -0.033089 0.005619 -0.000122 13 14 15 16 1 C -0.000150 0.148781 -0.009392 -0.023416 2 C -0.007663 -0.040062 0.002172 -0.007663 3 H 0.001524 -0.001121 -0.000048 0.001524 4 H -0.000044 -0.009392 -0.000788 -0.002091 5 H 0.000066 -0.023416 -0.002091 0.002412 6 C -0.023416 -0.021657 0.000565 -0.000150 7 H -0.002091 0.000565 -0.000002 -0.000044 8 H 0.002412 -0.000150 -0.000044 0.000066 9 C 0.375396 -0.047609 0.005478 -0.008052 10 C -0.033089 0.552866 -0.028095 -0.033089 11 H 0.005619 -0.053272 -0.007270 0.005619 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092113 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.114868 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 C -0.045884 11 H 0.114868 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068984 6 C -0.034492 9 C -0.034492 10 C 0.068984 14 C -0.034492 Electronic spatial extent (au): = 571.0630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276287084D+02 E-N=-1.003390406575D+03 KE= 2.321956847393D+02 1\1\GINC-CH-MACTEACH02\FTS\RB3LYP\6-31G(d)\C6H10\LX1311\27-Nov-2013\0\ \# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=conne ctivity\\Title Card Required\\0,1\C,-0.9523298508,1.2186384311,0.24672 89115\C,-1.4293015281,0.0000039004,-0.2714138208\H,-1.8131039692,0.000 0043333,-1.2921832023\H,-1.3100973446,2.1452689752,-0.2018279586\H,-0. 8246830548,1.2998994167,1.3247530047\C,-0.9523329596,-1.2186316943,0.2 467292741\H,-1.3101029138,-2.1452614162,-0.2018272509\H,-0.824686142,- 1.299892625,1.3247533502\C,0.9523293856,-1.2186341569,-0.2467290114\C, 1.429300888,0.0000002137,0.2714140496\H,1.8131032464,-0.0000002267,1.2 921834279\H,1.3100968667,-2.1452648014,0.2018275537\H,0.824682306,-1.2 998948402,-1.3247530794\C,0.9523326241,1.2186358764,-0.2467289454\H,1. 3101024632,2.1452655916,0.2018277448\H,0.824685983,1.2998970223,-1.324 7530476\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.556983\RMSD=5.787e -09\RMSF=1.203e-05\Dipole=0.0000004,0.,0.\Quadrupole=-3.2154622,1.9222 808,1.2931814,0.0000068,1.2067348,-0.0000016\PG=C01 [X(C6H10)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 9 minutes 13.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 22:00:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "lx-chair-ts-fr-step2-6-31g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9523298508,1.2186384311,0.2467289115 C,0,-1.4293015281,0.0000039004,-0.2714138208 H,0,-1.8131039692,0.0000043333,-1.2921832023 H,0,-1.3100973446,2.1452689752,-0.2018279586 H,0,-0.8246830548,1.2998994167,1.3247530047 C,0,-0.9523329596,-1.2186316943,0.2467292741 H,0,-1.3101029138,-2.1452614162,-0.2018272509 H,0,-0.824686142,-1.299892625,1.3247533502 C,0,0.9523293856,-1.2186341569,-0.2467290114 C,0,1.429300888,0.0000002137,0.2714140496 H,0,1.8131032464,-0.0000002267,1.2921834279 H,0,1.3100968667,-2.1452648014,0.2018275537 H,0,0.824682306,-1.2998948402,-1.3247530794 C,0,0.9523326241,1.2186358764,-0.2467289454 H,0,1.3101024632,2.1452655916,0.2018277448 H,0,0.824685983,1.2998970223,-1.3247530476 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.4075 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 103.6341 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 112.4945 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 102.3893 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 97.7501 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6354 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.9525 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 102.3893 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 103.6341 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 102.3893 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 97.7501 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 112.4945 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 117.6354 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 119.9525 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 22.621 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 177.5779 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 163.6146 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -41.4285 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -89.7737 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -54.0209 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -177.5252 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 67.3101 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) -177.5252 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 58.9706 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -56.1942 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 67.3101 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -56.1942 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -171.3589 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.5779 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 41.4284 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -65.1833 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -22.621 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -163.6146 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 89.7737 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 54.021 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 177.5252 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -67.31 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 177.5252 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -58.9706 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 56.1942 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -67.31 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 56.1942 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 171.359 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 89.7737 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -65.1833 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) -22.621 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -177.5779 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -163.6146 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 41.4284 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.5779 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -41.4284 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -89.7737 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 22.621 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) 163.6146 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 -0.952330 1.218638 0.246729 2 6 0 -1.429302 0.000004 -0.271414 3 1 0 -1.813104 0.000004 -1.292183 4 1 0 -1.310097 2.145269 -0.201828 5 1 0 -0.824683 1.299899 1.324753 6 6 0 -0.952333 -1.218632 0.246729 7 1 0 -1.310103 -2.145261 -0.201827 8 1 0 -0.824686 -1.299893 1.324753 9 6 0 0.952329 -1.218634 -0.246729 10 6 0 1.429301 0.000000 0.271414 11 1 0 1.813103 0.000000 1.292183 12 1 0 1.310097 -2.145265 0.201828 13 1 0 0.824682 -1.299895 -1.324753 14 6 0 0.952333 1.218636 -0.246729 15 1 0 1.310102 2.145266 0.201828 16 1 0 0.824686 1.299897 -1.324753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 2.143421 1.090539 0.000000 4 H 1.089883 2.149701 2.458465 0.000000 5 H 1.088592 2.145470 3.084649 1.811277 0.000000 6 C 2.437270 1.407496 2.143421 3.412481 2.742522 7 H 3.412481 2.149701 2.458465 4.290530 3.799370 8 H 2.742522 2.145470 3.084649 3.799370 2.599792 9 C 3.132335 2.675417 3.197761 4.054187 3.459818 10 C 2.675416 2.909686 3.599726 3.511472 2.807081 11 H 3.197761 3.599726 4.452901 4.072914 2.940870 12 H 4.054187 3.511472 4.072914 5.043514 4.205639 13 H 3.459818 2.807081 2.940870 4.205639 4.061923 14 C 1.967547 2.675417 3.197761 2.445251 2.373593 15 H 2.445251 3.511473 4.072915 2.651110 2.555957 16 H 2.373593 2.807081 2.940870 2.555957 3.120945 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 1.967547 2.445251 2.373593 0.000000 10 C 2.675416 3.511472 2.807081 1.407496 0.000000 11 H 3.197761 4.072914 2.940870 2.143421 1.090539 12 H 2.445251 2.651110 2.555957 1.089883 2.149701 13 H 2.373593 2.555957 3.120945 1.088592 2.145470 14 C 3.132335 4.054187 3.459818 2.437270 1.407496 15 H 4.054187 5.043514 4.205639 3.412481 2.149701 16 H 3.459818 4.205639 4.061923 2.742522 2.145470 11 12 13 14 15 11 H 0.000000 12 H 2.458465 0.000000 13 H 3.084649 1.811277 0.000000 14 C 2.143420 3.412481 2.742522 0.000000 15 H 2.458465 4.290530 3.799370 1.089883 0.000000 16 H 3.084649 3.799370 2.599792 1.088592 1.811277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950364 1.218635 0.254200 2 6 0 -1.431389 0.000000 -0.260182 3 1 0 -1.823195 0.000000 -1.277906 4 1 0 -1.311644 2.145265 -0.191534 5 1 0 -0.814256 1.299896 1.331188 6 6 0 -0.950364 -1.218635 0.254200 7 1 0 -1.311644 -2.145265 -0.191533 8 1 0 -0.814256 -1.299896 1.331188 9 6 0 0.950364 -1.218635 -0.254200 10 6 0 1.431388 0.000000 0.260182 11 1 0 1.823195 0.000000 1.277906 12 1 0 1.311644 -2.145265 0.191533 13 1 0 0.814256 -1.299896 -1.331188 14 6 0 0.950364 1.218635 -0.254200 15 1 0 1.311644 2.145265 0.191534 16 1 0 0.814256 1.299896 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709050 2.4592521 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276287084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2-6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552866 -0.053272 0.359563 0.375396 -0.047609 2 C 0.552866 4.831591 0.377856 -0.028095 -0.033089 0.552866 3 H -0.053272 0.377856 0.616932 -0.007270 0.005619 -0.053272 4 H 0.359563 -0.028095 -0.007270 0.577363 -0.041723 0.005478 5 H 0.375396 -0.033089 0.005619 -0.041723 0.575623 -0.008052 6 C -0.047609 0.552866 -0.053272 0.005478 -0.008052 5.092113 7 H 0.005478 -0.028095 -0.007270 -0.000204 -0.000122 0.359563 8 H -0.008052 -0.033089 0.005619 -0.000122 0.004809 0.375396 9 C -0.021657 -0.040062 -0.001121 0.000565 -0.000150 0.148781 10 C -0.040062 -0.055274 -0.000547 0.002172 -0.007663 -0.040062 11 H -0.001121 -0.000547 0.000027 -0.000048 0.001524 -0.001121 12 H 0.000565 0.002172 -0.000048 -0.000002 -0.000044 -0.009392 13 H -0.000150 -0.007663 0.001524 -0.000044 0.000066 -0.023416 14 C 0.148781 -0.040062 -0.001121 -0.009392 -0.023416 -0.021657 15 H -0.009392 0.002172 -0.000048 -0.000788 -0.002091 0.000565 16 H -0.023416 -0.007663 0.001524 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 -0.040062 -0.001121 0.000565 2 C -0.028095 -0.033089 -0.040062 -0.055274 -0.000547 0.002172 3 H -0.007270 0.005619 -0.001121 -0.000547 0.000027 -0.000048 4 H -0.000204 -0.000122 0.000565 0.002172 -0.000048 -0.000002 5 H -0.000122 0.004809 -0.000150 -0.007663 0.001524 -0.000044 6 C 0.359563 0.375396 0.148781 -0.040062 -0.001121 -0.009392 7 H 0.577363 -0.041723 -0.009392 0.002172 -0.000048 -0.000788 8 H -0.041723 0.575623 -0.023416 -0.007663 0.001524 -0.002091 9 C -0.009392 -0.023416 5.092113 0.552866 -0.053272 0.359563 10 C 0.002172 -0.007663 0.552866 4.831591 0.377856 -0.028095 11 H -0.000048 0.001524 -0.053272 0.377856 0.616932 -0.007270 12 H -0.000788 -0.002091 0.359563 -0.028095 -0.007270 0.577363 13 H -0.002091 0.002412 0.375396 -0.033089 0.005619 -0.041723 14 C 0.000565 -0.000150 -0.047609 0.552866 -0.053272 0.005478 15 H -0.000002 -0.000044 0.005478 -0.028095 -0.007270 -0.000204 16 H -0.000044 0.000066 -0.008052 -0.033089 0.005619 -0.000122 13 14 15 16 1 C -0.000150 0.148781 -0.009392 -0.023416 2 C -0.007663 -0.040062 0.002172 -0.007663 3 H 0.001524 -0.001121 -0.000048 0.001524 4 H -0.000044 -0.009392 -0.000788 -0.002091 5 H 0.000066 -0.023416 -0.002091 0.002412 6 C -0.023416 -0.021657 0.000565 -0.000150 7 H -0.002091 0.000565 -0.000002 -0.000044 8 H 0.002412 -0.000150 -0.000044 0.000066 9 C 0.375396 -0.047609 0.005478 -0.008052 10 C -0.033089 0.552866 -0.028095 -0.033089 11 H 0.005619 -0.053272 -0.007270 0.005619 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092113 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.114868 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 C -0.045884 11 H 0.114868 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068984 6 C -0.034492 9 C -0.034492 10 C 0.068984 14 C -0.034492 APT charges: 1 1 C 0.126311 2 C -0.199718 3 H 0.009248 4 H -0.001757 5 H -0.029318 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 C -0.199718 11 H 0.009248 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 2 C -0.190470 6 C 0.095235 9 C 0.095235 10 C -0.190470 14 C 0.095235 Electronic spatial extent (au): = 571.0630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276287084D+02 E-N=-1.003390406658D+03 KE= 2.321956847515D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5418 -0.0013 -0.0011 -0.0008 21.9448 27.2855 Low frequencies --- 39.7415 194.5195 267.9548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403489 1.9449236 0.4004784 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 -- -565.5418 194.5195 267.9217 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 13 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.6187 387.7264 439.3750 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 3 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 11 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.03 -0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9940 518.3567 780.3122 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 2 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 4 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 10 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 12 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.4943 828.5331 882.7142 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3932 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 3 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 10 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 11 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5680 988.7875 990.0045 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 3 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 4 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 5 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 10 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 11 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 12 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 13 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 15 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 16 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1474 1036.7441 1053.3962 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 5 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 8 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 11 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0494 1127.1713 1127.5231 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 3 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 4 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 5 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 6 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 7 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 8 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 9 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 10 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 11 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 16 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8311 1260.0150 1271.6599 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 4 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 5 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 6 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 12 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 14 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1180 1301.6506 1439.5459 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 4 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 5 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 12 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5585 1549.5202 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 2 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0689 1609.5391 3127.8596 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 8 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 9 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 13 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 16 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9002 3132.0623 3132.6033 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3030 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 4 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 5 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 0.05 0.01 0.28 6 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 7 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 11 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 12 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 13 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6695 3144.9468 3196.3843 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7015 3200.5137 3202.7412 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 4 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 5 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74108 443.32678 733.85776 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.67 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883411D-52 -52.053837 -119.858390 Total V=0 0.193278D+14 13.286181 30.592563 Vib (Bot) 0.234132D-64 -64.630538 -148.817314 Vib (Bot) 1 0.102719D+01 0.011649 0.026824 Vib (Bot) 2 0.722098D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482823D+00 -0.316212 -0.728105 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404897 -0.932310 Vib (Bot) 6 0.341360D+00 -0.466787 -1.074817 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512248D+01 0.709480 1.633639 Vib (V=0) 1 0.164242D+01 0.215483 0.496168 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001674 0.000025104 0.000014363 2 6 -0.000016265 0.000000006 -0.000034881 3 1 0.000005172 -0.000000011 0.000007393 4 1 0.000002291 -0.000006004 -0.000001056 5 1 -0.000004182 -0.000000386 -0.000007443 6 6 0.000001676 -0.000025080 0.000014338 7 1 0.000002287 0.000005986 -0.000001060 8 1 -0.000004189 0.000000384 -0.000007436 9 6 -0.000001744 -0.000025140 -0.000014365 10 6 0.000016360 0.000000005 0.000034884 11 1 -0.000005163 -0.000000011 -0.000007365 12 1 -0.000002280 0.000005985 0.000001070 13 1 0.000004199 0.000000391 0.000007438 14 6 -0.000001744 0.000025167 -0.000014389 15 1 -0.000002284 -0.000006004 0.000001066 16 1 0.000004192 -0.000000392 0.000007445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034884 RMS 0.000012034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022496 RMS 0.000005484 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R1 R10 1 -0.56421 0.56421 0.11339 -0.11339 0.11339 R14 D34 D38 D16 D2 1 -0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002435 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 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A8 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A9 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A23 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D5 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D8 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D9 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D10 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D11 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D12 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D13 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D14 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D15 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D18 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D33 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D34 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D35 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D36 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D37 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D40 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D42 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.756729D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.6341 -DE/DX = 0.0 ! ! A4 A(4,1,5) 112.4945 -DE/DX = 0.0 ! ! A5 A(4,1,14) 102.3893 -DE/DX = 0.0 ! ! A6 A(5,1,14) 97.7501 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9525 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(2,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(2,6,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.7501 -DE/DX = 0.0 ! ! A16 A(6,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(6,9,12) 102.3893 -DE/DX = 0.0 ! ! A18 A(6,9,13) 97.7501 -DE/DX = 0.0 ! ! A19 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,13) 117.9645 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,11) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,10,14) 119.9525 -DE/DX = 0.0 ! ! A24 A(11,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,14,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(10,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(10,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 22.621 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.5779 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 163.6146 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -41.4285 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -89.7737 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.0209 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.5252 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 67.3101 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.5252 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 58.9706 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.1942 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 67.3101 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.1942 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -171.3589 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -65.1833 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 89.7737 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.021 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.5252 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -67.31 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -67.31 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 171.359 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 89.7737 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -65.1833 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -22.621 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.5779 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -163.6146 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 41.4284 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 65.1833 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.5779 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -41.4284 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -89.7737 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 22.621 -DE/DX = 0.0 ! ! 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REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 6 minutes 33.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 22:02:16 2013.