Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2016 ****************************************** %chk=H:\Transition structures edit\OTCABTS(G)-Chair.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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=4,14=-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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41264 -0.00208 0.27771 H -1.80374 -0.00224 1.27997 C -0.9749 -1.20764 -0.25629 H -1.2973 -2.12758 0.19928 H -0.82179 -1.27906 -1.31724 C -0.97911 1.20449 -0.25711 H -0.82576 1.27618 -1.3179 H -1.30408 2.12374 0.19796 C 1.41282 0.00237 -0.27766 H 1.80437 0.00325 -1.27973 C 0.97892 -1.20464 0.25628 H 1.30378 -2.1238 -0.1995 H 0.82509 -1.27728 1.31695 C 0.97518 1.20751 0.25711 H 0.8211 1.27874 1.31786 H 1.29677 2.12799 -0.19789 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0762 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1953 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1788 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4899 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.996 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8278 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8843 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8281 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5823 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4789 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8615 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0106 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8375 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4954 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5554 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.186 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1965 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4865 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8795 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5588 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4273 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0117 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8774 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8063 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8533 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4687 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5281 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8699 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0247 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8103 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1508 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4827 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.1908 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7759 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8922 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4343 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.1131 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.1708 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8716 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7415 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4576 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.935 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.847 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.419 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8405 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2476 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4865 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.3842 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5277 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2617 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 55.0225 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.3299 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.9278 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.3253 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.3223 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.58 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.917 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5646 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.1777 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2258 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0905 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4947 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4189 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7351 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8606 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.1894 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.5005 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0776 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4531 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8569 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7202 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 -1.412640 -0.002081 0.277705 2 1 0 -1.803738 -0.002241 1.279968 3 6 0 -0.974904 -1.207643 -0.256293 4 1 0 -1.297299 -2.127583 0.199283 5 1 0 -0.821786 -1.279064 -1.317241 6 6 0 -0.979111 1.204491 -0.257107 7 1 0 -0.825756 1.276181 -1.317898 8 1 0 -1.304081 2.123744 0.197956 9 6 0 1.412815 0.002373 -0.277661 10 1 0 1.804370 0.003254 -1.279726 11 6 0 0.978919 -1.204637 0.256282 12 1 0 1.303779 -2.123805 -0.199496 13 1 0 0.825091 -1.277277 1.316948 14 6 0 0.975178 1.207508 0.257115 15 1 0 0.821104 1.278737 1.317859 16 1 0 1.296773 2.127986 -0.197894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389297 2.121334 0.000000 4 H 2.130073 2.437507 1.076001 0.000000 5 H 2.126887 3.056142 1.074317 1.801650 0.000000 6 C 1.389167 2.121040 2.412137 3.378202 2.704936 7 H 2.127049 3.056095 2.705296 3.756302 2.555248 8 H 2.130088 2.437256 3.378289 4.251333 3.756000 9 C 2.879522 3.573855 2.676901 3.479786 2.777814 10 H 3.574181 4.423856 3.199695 4.043301 2.922745 11 C 2.676967 3.199511 2.019942 2.456878 2.392499 12 H 3.479707 4.043081 2.456619 2.631472 2.545773 13 H 2.777335 2.921956 2.391636 2.544944 3.106631 14 C 2.676790 3.198765 3.146325 4.036128 3.448292 15 H 2.777053 2.920982 3.447562 4.164356 4.023082 16 H 3.479123 4.041672 4.036130 4.999683 4.165239 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.075971 1.801381 0.000000 9 C 2.677092 2.777748 3.479648 0.000000 10 H 3.199451 2.922219 4.042584 1.075849 0.000000 11 C 3.146640 3.448094 4.036534 1.389328 2.121247 12 H 4.036391 4.164810 5.000057 2.130406 2.437594 13 H 3.448473 4.023414 4.165628 2.127370 3.056381 14 C 2.020812 2.393480 2.457237 1.389194 2.121241 15 H 2.393074 3.107953 2.546494 2.127184 3.056324 16 H 2.456827 2.546589 2.630809 2.130272 2.437724 11 12 13 14 15 11 C 0.000000 12 H 1.076168 0.000000 13 H 1.074222 1.801487 0.000000 14 C 2.412148 3.378478 2.705537 0.000000 15 H 2.705365 3.756679 2.556017 1.074240 0.000000 16 H 3.378414 4.251797 3.756733 1.075981 1.801386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412639 0.002081 -0.277705 2 1 0 -1.803738 0.002241 -1.279968 3 6 0 -0.974904 1.207643 0.256293 4 1 0 -1.297299 2.127583 -0.199283 5 1 0 -0.821786 1.279064 1.317241 6 6 0 -0.979111 -1.204491 0.257107 7 1 0 -0.825756 -1.276181 1.317898 8 1 0 -1.304081 -2.123744 -0.197956 9 6 0 1.412815 -0.002373 0.277661 10 1 0 1.804370 -0.003254 1.279726 11 6 0 0.978919 1.204637 -0.256282 12 1 0 1.303779 2.123805 0.199496 13 1 0 0.825091 1.277277 -1.316948 14 6 0 0.975178 -1.207508 -0.257115 15 1 0 0.821104 -1.278737 -1.317859 16 1 0 1.296773 -2.127986 0.197894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912447 4.0332659 2.4716572 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 231.7600603037 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) = -234.554476556 A.U. after 13 cycles NFock= 13 Conv=0.40D-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= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-14 6.36D-08. 1 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-17 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 249 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18066 -10.18065 -10.18063 -10.18063 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80948 -0.75415 -0.69865 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43559 Alpha occ. eigenvalues -- -0.40535 -0.37427 -0.36283 -0.35922 -0.35144 Alpha occ. eigenvalues -- -0.33791 -0.25149 -0.19864 Alpha virt. eigenvalues -- 0.00312 0.05044 0.11105 0.11485 0.13352 Alpha virt. eigenvalues -- 0.14412 0.15284 0.15850 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22949 0.31506 0.32010 Alpha virt. eigenvalues -- 0.36206 0.36528 0.50414 0.50712 0.51345 Alpha virt. eigenvalues -- 0.52552 0.57456 0.57527 0.60773 0.63196 Alpha virt. eigenvalues -- 0.63419 0.65713 0.67290 0.73330 0.75335 Alpha virt. eigenvalues -- 0.80034 0.81746 0.82555 0.85330 0.87103 Alpha virt. eigenvalues -- 0.87619 0.88490 0.91299 0.95033 0.95380 Alpha virt. eigenvalues -- 0.96027 0.97168 0.99104 1.07650 1.17186 Alpha virt. eigenvalues -- 1.18916 1.22742 1.23592 1.38026 1.39793 Alpha virt. eigenvalues -- 1.41871 1.54284 1.56257 1.56355 1.73344 Alpha virt. eigenvalues -- 1.74445 1.74772 1.79712 1.81811 1.90147 Alpha virt. eigenvalues -- 1.99366 2.02607 2.04822 2.07439 2.08774 Alpha virt. eigenvalues -- 2.10258 2.24491 2.27078 2.27298 2.27772 Alpha virt. eigenvalues -- 2.30192 2.31019 2.33041 2.50886 2.54255 Alpha virt. eigenvalues -- 2.60299 2.60524 2.77891 2.81350 2.86783 Alpha virt. eigenvalues -- 2.89738 4.17396 4.27039 4.28249 4.41854 Alpha virt. eigenvalues -- 4.42264 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786401 0.379950 0.566522 -0.028285 -0.033482 0.566803 2 H 0.379950 0.617875 -0.054931 -0.007556 0.006003 -0.054920 3 C 0.566522 -0.054931 5.088319 0.362207 0.377006 -0.046272 4 H -0.028285 -0.007556 0.362207 0.574648 -0.042404 0.005828 5 H -0.033482 0.006003 0.377006 -0.042404 0.571859 -0.009282 6 C 0.566803 -0.054920 -0.046272 0.005828 -0.009282 5.088195 7 H -0.033473 0.006004 -0.009286 -0.000096 0.005332 0.377023 8 H -0.028270 -0.007565 0.005829 -0.000232 -0.000097 0.362193 9 C -0.052412 -0.000376 -0.038323 0.001939 -0.006971 -0.038271 10 H -0.000375 0.000027 -0.001123 -0.000045 0.001549 -0.001126 11 C -0.038318 -0.001122 0.137653 -0.008748 -0.020635 -0.023404 12 H 0.001939 -0.000045 -0.008744 -0.000769 -0.002029 0.000595 13 H -0.006982 0.001551 -0.020669 -0.002032 0.002261 -0.000204 14 C -0.038303 -0.001130 -0.023418 0.000596 -0.000204 0.137246 15 H -0.006974 0.001554 -0.000207 -0.000045 0.000080 -0.020592 16 H 0.001935 -0.000045 0.000596 -0.000002 -0.000044 -0.008711 7 8 9 10 11 12 1 C -0.033473 -0.028270 -0.052412 -0.000375 -0.038318 0.001939 2 H 0.006004 -0.007565 -0.000376 0.000027 -0.001122 -0.000045 3 C -0.009286 0.005829 -0.038323 -0.001123 0.137653 -0.008744 4 H -0.000096 -0.000232 0.001939 -0.000045 -0.008748 -0.000769 5 H 0.005332 -0.000097 -0.006971 0.001549 -0.020635 -0.002029 6 C 0.377023 0.362193 -0.038271 -0.001126 -0.023404 0.000595 7 H 0.571818 -0.042458 -0.006964 0.001549 -0.000204 -0.000044 8 H -0.042458 0.574651 0.001935 -0.000045 0.000595 -0.000002 9 C -0.006964 0.001935 4.786285 0.379949 0.566495 -0.028262 10 H 0.001549 -0.000045 0.379949 0.617813 -0.054912 -0.007555 11 C -0.000204 0.000595 0.566495 -0.054912 5.088223 0.362194 12 H -0.000044 -0.000002 -0.028262 -0.007555 0.362194 0.574671 13 H 0.000080 -0.000044 -0.033448 0.005998 0.377021 -0.042435 14 C -0.020575 -0.008702 0.566805 -0.054907 -0.046264 0.005824 15 H 0.002253 -0.002019 -0.033463 0.006000 -0.009276 -0.000096 16 H -0.002019 -0.000776 -0.028262 -0.007557 0.005826 -0.000231 13 14 15 16 1 C -0.006982 -0.038303 -0.006974 0.001935 2 H 0.001551 -0.001130 0.001554 -0.000045 3 C -0.020669 -0.023418 -0.000207 0.000596 4 H -0.002032 0.000596 -0.000045 -0.000002 5 H 0.002261 -0.000204 0.000080 -0.000044 6 C -0.000204 0.137246 -0.020592 -0.008711 7 H 0.000080 -0.020575 0.002253 -0.002019 8 H -0.000044 -0.008702 -0.002019 -0.000776 9 C -0.033448 0.566805 -0.033463 -0.028262 10 H 0.005998 -0.054907 0.006000 -0.007557 11 C 0.377021 -0.046264 -0.009276 0.005826 12 H -0.042435 0.005824 -0.000096 -0.000231 13 H 0.571827 -0.009268 0.005323 -0.000096 14 C -0.009268 5.088195 0.377029 0.362192 15 H 0.005323 0.377029 0.571810 -0.042458 16 H -0.000096 0.362192 -0.042458 0.574627 Mulliken charges: 1 1 C -0.036676 2 H 0.114727 3 C -0.335157 4 H 0.144997 5 H 0.151059 6 C -0.335100 7 H 0.151061 8 H 0.145007 9 C -0.036654 10 H 0.114759 11 C -0.335125 12 H 0.144991 13 H 0.151118 14 C -0.335116 15 H 0.151083 16 H 0.145026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078051 3 C -0.039101 6 C -0.039033 9 C 0.078105 11 C -0.039016 14 C -0.039007 APT charges: 1 1 C -0.408995 2 H 0.421472 3 C -0.870362 4 H 0.496845 5 H 0.367161 6 C -0.870242 7 H 0.367353 8 H 0.496839 9 C -0.409269 10 H 0.421631 11 C -0.870314 12 H 0.496814 13 H 0.367245 14 C -0.870268 15 H 0.367303 16 H 0.496788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012478 3 C -0.006356 6 C -0.006050 9 C 0.012362 11 C -0.006256 14 C -0.006178 Electronic spatial extent (au): = 567.5881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0007 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2021 YY= -35.4651 ZZ= -36.1367 XY= 0.0111 XZ= 1.7021 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2674 YY= 2.4695 ZZ= 1.7979 XY= 0.0111 XZ= 1.7021 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= -0.0083 ZZZ= 0.0005 XYY= -0.0022 XXY= -0.0009 XXZ= 0.0046 XZZ= -0.0018 YZZ= -0.0004 YYZ= -0.0022 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7690 YYYY= -312.3905 ZZZZ= -90.7563 XXXY= 0.0712 XXXZ= 10.3473 YYYX= 0.0202 YYYZ= -0.0214 ZZZX= 1.5082 ZZZY= -0.0040 XXYY= -110.9382 XXZZ= -72.9746 YYZZ= -69.1411 XXYZ= -0.0041 YYXZ= 3.5214 ZZXY= 0.0024 N-N= 2.317600603037D+02 E-N=-1.005915357155D+03 KE= 2.325127791796D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.016 0.003 120.945 11.609 -0.020 77.552 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 -0.008964363 0.000011684 -0.004009166 2 1 -0.002588415 -0.000015066 0.009826336 3 6 0.005828523 -0.002159857 0.004082406 4 1 -0.003709517 -0.008033288 0.002731141 5 1 0.000730326 -0.001090798 -0.009195127 6 6 0.005747244 0.002189124 0.004211085 7 1 0.000787460 0.001050878 -0.009261598 8 1 -0.003756933 0.008028787 0.002758012 9 6 0.008952554 0.000013914 0.004089943 10 1 0.002584219 0.000014946 -0.009831272 11 6 -0.005883699 -0.002325870 -0.004237571 12 1 0.003737664 -0.007899377 -0.002698467 13 1 -0.000682389 -0.001037706 0.009266839 14 6 -0.005780441 0.002195191 -0.004219521 15 1 -0.000764779 0.001035876 0.009239626 16 1 0.003762544 0.008021562 -0.002752667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831272 RMS 0.005233440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012743901 RMS 0.004222960 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 --- -0.03853 0.00489 0.00821 0.00998 0.01195 Eigenvalues --- 0.01537 0.02510 0.02617 0.03858 0.03978 Eigenvalues --- 0.04160 0.04308 0.05333 0.05410 0.05421 Eigenvalues --- 0.05607 0.05685 0.05848 0.06157 0.06829 Eigenvalues --- 0.06985 0.07280 0.08288 0.10888 0.11932 Eigenvalues --- 0.13779 0.14649 0.15277 0.37529 0.37937 Eigenvalues --- 0.38059 0.38161 0.38188 0.38298 0.38312 Eigenvalues --- 0.38596 0.38670 0.38729 0.38939 0.45597 Eigenvalues --- 0.49285 0.51995 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D42 D35 1 0.56476 -0.56464 0.11339 0.11333 0.11327 D11 D32 D8 D39 D1 1 0.11313 0.11041 0.11039 0.11038 0.11032 RFO step: Lambda0=6.266025918D-08 Lambda=-4.48249621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625495 RMS(Int)= 0.00045131 Iteration 2 RMS(Cart)= 0.00033033 RMS(Int)= 0.00027149 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R2 2.62539 0.01274 0.00000 0.02836 0.02836 2.65375 R3 2.62515 0.01271 0.00000 0.02859 0.02860 2.65374 R4 2.03335 0.00914 0.00000 0.02414 0.02414 2.05749 R5 2.03016 0.00925 0.00000 0.02465 0.02465 2.05482 R6 3.81714 0.00270 0.00000 -0.04428 -0.04428 3.77286 R7 2.02997 0.00932 0.00000 0.02483 0.02483 2.05480 R8 2.03329 0.00916 0.00000 0.02419 0.02419 2.05748 R9 3.81878 0.00273 0.00000 -0.04597 -0.04597 3.77281 R10 2.03306 0.01011 0.00000 0.02610 0.02610 2.05915 R11 2.62545 0.01270 0.00000 0.02831 0.02831 2.65376 R12 2.62520 0.01267 0.00000 0.02853 0.02853 2.65373 R13 2.03366 0.00902 0.00000 0.02385 0.02385 2.05751 R14 2.02999 0.00931 0.00000 0.02482 0.02482 2.05480 R15 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R16 2.03331 0.00916 0.00000 0.02417 0.02417 2.05748 A1 2.06290 -0.00025 0.00000 -0.00645 -0.00681 2.05608 A2 2.06261 -0.00023 0.00000 -0.00618 -0.00654 2.05607 A3 2.10294 0.00017 0.00000 -0.00424 -0.00486 2.09808 A4 2.07687 0.00005 0.00000 -0.00673 -0.00740 2.06948 A5 2.07394 -0.00027 0.00000 -0.00989 -0.01039 2.06355 A6 1.77822 0.00057 0.00000 0.02069 0.02068 1.79890 A7 1.98668 -0.00044 0.00000 -0.01506 -0.01557 1.97111 A8 1.75549 0.00086 0.00000 0.02409 0.02407 1.77957 A9 1.68387 -0.00029 0.00000 0.01106 0.01118 1.69505 A10 2.07453 -0.00030 0.00000 -0.01049 -0.01099 2.06353 A11 2.07713 0.00006 0.00000 -0.00691 -0.00762 2.06951 A12 1.77740 0.00059 0.00000 0.02140 0.02138 1.79878 A13 1.98641 -0.00041 0.00000 -0.01479 -0.01531 1.97109 A14 1.68416 -0.00033 0.00000 0.01089 0.01102 1.69518 A15 1.75502 0.00086 0.00000 0.02456 0.02455 1.77957 A16 2.06273 -0.00025 0.00000 -0.00628 -0.00665 2.05609 A17 2.06292 -0.00027 0.00000 -0.00648 -0.00684 2.05608 A18 2.10289 0.00019 0.00000 -0.00416 -0.00479 2.09810 A19 1.77813 0.00058 0.00000 0.02078 0.02077 1.79890 A20 1.75508 0.00087 0.00000 0.02452 0.02450 1.77958 A21 1.68297 -0.00024 0.00000 0.01196 0.01209 1.69506 A22 2.07715 0.00004 0.00000 -0.00699 -0.00768 2.06946 A23 2.07480 -0.00033 0.00000 -0.01070 -0.01123 2.06357 A24 1.98629 -0.00041 0.00000 -0.01467 -0.01522 1.97108 A25 1.77768 0.00057 0.00000 0.02113 0.02112 1.79879 A26 1.68370 -0.00031 0.00000 0.01128 0.01141 1.69510 A27 1.75455 0.00089 0.00000 0.02498 0.02497 1.77952 A28 2.07467 -0.00031 0.00000 -0.01058 -0.01110 2.06358 A29 2.07737 0.00004 0.00000 -0.00713 -0.00784 2.06953 A30 1.98636 -0.00041 0.00000 -0.01473 -0.01527 1.97110 D1 0.31679 0.00127 0.00000 0.05496 0.05476 0.37155 D2 2.87076 -0.00008 0.00000 -0.00780 -0.00764 2.86313 D3 -1.59158 -0.00018 0.00000 0.01476 0.01473 -1.57685 D4 3.10277 0.00022 0.00000 0.00089 0.00076 3.10354 D5 -0.62644 -0.00112 0.00000 -0.06187 -0.06164 -0.68807 D6 1.19440 -0.00122 0.00000 -0.03931 -0.03927 1.15514 D7 -2.87107 0.00005 0.00000 0.00794 0.00776 -2.86330 D8 -0.31613 -0.00128 0.00000 -0.05581 -0.05560 -0.37174 D9 1.59123 0.00018 0.00000 -0.01466 -0.01463 1.57660 D10 0.62608 0.00110 0.00000 0.06205 0.06182 0.68789 D11 -3.10217 -0.00024 0.00000 -0.00170 -0.00155 -3.10372 D12 -1.19481 0.00123 0.00000 0.03945 0.03943 -1.15538 D13 -0.95880 0.00065 0.00000 0.01186 0.01213 -0.94667 D14 -3.10401 0.00008 0.00000 0.00289 0.00292 -3.10110 D15 1.15923 0.00038 0.00000 0.00975 0.00990 1.16914 D16 -3.10390 0.00007 0.00000 0.00277 0.00280 -3.10110 D17 1.03406 -0.00050 0.00000 -0.00620 -0.00641 1.02765 D18 -0.98587 -0.00020 0.00000 0.00066 0.00058 -0.98530 D19 1.15862 0.00041 0.00000 0.01032 0.01048 1.16910 D20 -0.98659 -0.00016 0.00000 0.00135 0.00127 -0.98532 D21 -3.00653 0.00014 0.00000 0.00821 0.00826 -2.99828 D22 0.96032 -0.00068 0.00000 -0.01282 -0.01309 0.94723 D23 -1.15767 -0.00041 0.00000 -0.01072 -0.01088 -1.16856 D24 3.10543 -0.00010 0.00000 -0.00374 -0.00376 3.10166 D25 -1.15759 -0.00041 0.00000 -0.01077 -0.01094 -1.16853 D26 3.00759 -0.00014 0.00000 -0.00868 -0.00873 2.99887 D27 0.98751 0.00017 0.00000 -0.00169 -0.00161 0.98590 D28 3.10524 -0.00009 0.00000 -0.00356 -0.00358 3.10165 D29 0.98724 0.00019 0.00000 -0.00146 -0.00137 0.98586 D30 -1.03285 0.00050 0.00000 0.00552 0.00574 -1.02710 D31 -1.59219 -0.00016 0.00000 0.01524 0.01522 -1.57697 D32 0.31574 0.00130 0.00000 0.05591 0.05570 0.37144 D33 2.87097 -0.00011 0.00000 -0.00818 -0.00799 2.86298 D34 1.19413 -0.00120 0.00000 -0.03908 -0.03904 1.15509 D35 3.10206 0.00026 0.00000 0.00159 0.00145 3.10351 D36 -0.62589 -0.00116 0.00000 -0.06249 -0.06225 -0.68814 D37 1.59156 0.00019 0.00000 -0.01487 -0.01484 1.57672 D38 -2.87108 0.00007 0.00000 0.00800 0.00782 -2.86325 D39 -0.31551 -0.00130 0.00000 -0.05628 -0.05606 -0.37158 D40 -1.19473 0.00123 0.00000 0.03941 0.03938 -1.15535 D41 0.62582 0.00111 0.00000 0.06228 0.06204 0.68786 D42 -3.10180 -0.00026 0.00000 -0.00200 -0.00185 -3.10365 Item Value Threshold Converged? Maximum Force 0.012744 0.000450 NO RMS Force 0.004223 0.000300 NO Maximum Displacement 0.036942 0.001800 NO RMS Displacement 0.016114 0.001200 NO Predicted change in Energy=-2.366789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430059 -0.002191 0.274498 2 1 0 -1.817822 -0.002712 1.292830 3 6 0 -0.964674 -1.218968 -0.249852 4 1 0 -1.312700 -2.147132 0.200506 5 1 0 -0.825740 -1.295928 -1.325552 6 6 0 -0.968408 1.215937 -0.250005 7 1 0 -0.829555 1.293113 -1.325691 8 1 0 -1.319396 2.143104 0.200098 9 6 0 1.429907 0.002310 -0.274502 10 1 0 1.817781 0.003091 -1.292788 11 6 0 0.968323 -1.215975 0.249719 12 1 0 1.319270 -2.143003 -0.200742 13 1 0 0.829642 -1.293517 1.325403 14 6 0 0.964430 1.218938 0.250081 15 1 0 0.825254 1.295628 1.325760 16 1 0 1.312463 2.147248 -0.199965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089661 0.000000 3 C 1.404305 2.141730 0.000000 4 H 2.149424 2.459036 1.088776 0.000000 5 H 2.144555 3.084243 1.087362 1.813982 0.000000 6 C 1.404300 2.141717 2.434907 3.410532 2.736169 7 H 2.144533 3.084232 2.736099 3.794469 2.589044 8 H 2.149435 2.459069 3.410544 4.290242 3.794502 9 C 2.912186 3.606148 2.688149 3.516764 2.806790 10 H 3.606228 4.461286 3.212974 4.080846 2.945628 11 C 2.688145 3.212895 1.996512 2.464253 2.388835 12 H 3.516780 4.080803 2.464276 2.662383 2.565892 13 H 2.806808 2.945556 2.388840 2.565868 3.125357 14 C 2.687997 3.212582 3.148771 4.064260 3.465815 15 H 2.806407 2.944932 3.465485 4.205905 4.058496 16 H 3.516621 4.080374 4.064388 5.049114 4.206461 6 7 8 9 10 6 C 0.000000 7 H 1.087353 0.000000 8 H 1.088772 1.813963 0.000000 9 C 2.688011 2.806481 3.516662 0.000000 10 H 3.212669 2.945102 4.080471 1.089658 0.000000 11 C 3.148785 3.465517 4.064423 1.404310 2.141736 12 H 4.064281 4.205931 5.049154 2.149431 2.459025 13 H 3.465869 4.058557 4.206548 2.144571 3.084240 14 C 1.996486 2.388920 2.464233 1.404293 2.141714 15 H 2.388850 3.125474 2.566097 2.144554 3.084243 16 H 2.464186 2.566134 2.662095 2.149443 2.459068 11 12 13 14 15 11 C 0.000000 12 H 1.088789 0.000000 13 H 1.087355 1.813968 0.000000 14 C 2.434916 3.410543 2.736223 0.000000 15 H 2.736143 3.794528 2.589148 1.087352 0.000000 16 H 3.410559 4.290256 3.794565 1.088773 1.813963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431488 0.000176 -0.266537 2 1 0 -1.824919 0.000113 -1.282693 3 6 0 -0.964898 1.217627 0.255172 4 1 0 -1.316730 2.145283 -0.193270 5 1 0 -0.820080 1.294825 1.330078 6 6 0 -0.965211 -1.217281 0.255425 7 1 0 -0.820259 -1.294218 1.330323 8 1 0 -1.317400 -2.144958 -0.192685 9 6 0 1.431496 -0.000287 0.266520 10 1 0 1.825039 -0.000483 1.282629 11 6 0 0.965288 1.217328 -0.255162 12 1 0 1.317438 2.144866 0.193307 13 1 0 0.820507 1.294631 -1.330059 14 6 0 0.964812 -1.217589 -0.255422 15 1 0 0.819753 -1.294517 -1.330306 16 1 0 1.316650 -2.145390 0.192708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177217 4.0194271 2.4441417 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 230.2106272299 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: "H:\Transition structures edit\OTCABTS(G)-Chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000011 -0.002882 -0.000711 Ang= 0.34 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) = -234.556905969 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.001413720 -0.000006675 -0.000794358 2 1 0.000116492 -0.000000224 0.000598963 3 6 0.001303412 -0.000200841 0.000725168 4 1 -0.000279524 -0.000417233 0.000029255 5 1 -0.000136849 -0.000159215 -0.000502851 6 6 0.001298654 0.000204932 0.000735248 7 1 -0.000133267 0.000160389 -0.000508775 8 1 -0.000280666 0.000417719 0.000033831 9 6 0.001417534 -0.000008188 0.000798270 10 1 -0.000119761 -0.000000255 -0.000601834 11 6 -0.001297417 -0.000210520 -0.000734282 12 1 0.000278451 -0.000409233 -0.000027127 13 1 0.000134558 -0.000156254 0.000507708 14 6 -0.001308579 0.000210196 -0.000736051 15 1 0.000136709 0.000158762 0.000509019 16 1 0.000283970 0.000416640 -0.000032185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417534 RMS 0.000600964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859003 RMS 0.000268232 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 --- -0.03852 0.00489 0.00872 0.01045 0.01195 Eigenvalues --- 0.01539 0.02509 0.02617 0.03856 0.03976 Eigenvalues --- 0.04158 0.04312 0.05332 0.05408 0.05426 Eigenvalues --- 0.05605 0.05683 0.05847 0.06160 0.06825 Eigenvalues --- 0.06982 0.07278 0.08307 0.10880 0.11912 Eigenvalues --- 0.13766 0.14649 0.15267 0.37526 0.37936 Eigenvalues --- 0.37977 0.38161 0.38188 0.38290 0.38310 Eigenvalues --- 0.38514 0.38596 0.38670 0.38938 0.45593 Eigenvalues --- 0.49284 0.51559 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D42 D35 1 0.56637 -0.56629 0.11142 0.11131 0.11127 D11 D32 D1 D8 D39 1 0.11112 0.10814 0.10808 0.10807 0.10805 RFO step: Lambda0=7.291374796D-11 Lambda=-1.30838845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569522 RMS(Int)= 0.00006768 Iteration 2 RMS(Cart)= 0.00004885 RMS(Int)= 0.00004866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R2 2.65375 0.00085 0.00000 0.00500 0.00500 2.65875 R3 2.65374 0.00086 0.00000 0.00501 0.00501 2.65875 R4 2.05749 0.00046 0.00000 0.00203 0.00203 2.05951 R5 2.05482 0.00049 0.00000 0.00221 0.00221 2.05703 R6 3.77286 -0.00027 0.00000 -0.04518 -0.04518 3.72768 R7 2.05480 0.00050 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R9 3.77281 -0.00027 0.00000 -0.04515 -0.04515 3.72766 R10 2.05915 0.00052 0.00000 0.00177 0.00177 2.06093 R11 2.65376 0.00085 0.00000 0.00499 0.00499 2.65875 R12 2.65373 0.00086 0.00000 0.00502 0.00502 2.65875 R13 2.05751 0.00045 0.00000 0.00200 0.00200 2.05951 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05480 0.00050 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 A1 2.05608 -0.00006 0.00000 -0.00240 -0.00247 2.05361 A2 2.05607 -0.00006 0.00000 -0.00239 -0.00246 2.05361 A3 2.09808 0.00004 0.00000 -0.00378 -0.00392 2.09417 A4 2.06948 0.00001 0.00000 -0.00452 -0.00460 2.06488 A5 2.06355 -0.00007 0.00000 -0.00396 -0.00409 2.05946 A6 1.79890 0.00008 0.00000 0.00842 0.00844 1.80734 A7 1.97111 -0.00009 0.00000 -0.00637 -0.00647 1.96464 A8 1.77957 0.00009 0.00000 0.00644 0.00644 1.78601 A9 1.69505 0.00005 0.00000 0.00910 0.00911 1.70416 A10 2.06353 -0.00007 0.00000 -0.00394 -0.00407 2.05946 A11 2.06951 0.00002 0.00000 -0.00453 -0.00462 2.06489 A12 1.79878 0.00008 0.00000 0.00853 0.00855 1.80733 A13 1.97109 -0.00009 0.00000 -0.00636 -0.00645 1.96464 A14 1.69518 0.00005 0.00000 0.00896 0.00897 1.70415 A15 1.77957 0.00009 0.00000 0.00642 0.00642 1.78599 A16 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A17 2.05608 -0.00006 0.00000 -0.00240 -0.00247 2.05361 A18 2.09810 0.00004 0.00000 -0.00379 -0.00392 2.09417 A19 1.79890 0.00008 0.00000 0.00843 0.00845 1.80735 A20 1.77958 0.00009 0.00000 0.00641 0.00642 1.78600 A21 1.69506 0.00005 0.00000 0.00908 0.00909 1.70416 A22 2.06946 0.00001 0.00000 -0.00451 -0.00459 2.06488 A23 2.06357 -0.00007 0.00000 -0.00398 -0.00411 2.05947 A24 1.97108 -0.00009 0.00000 -0.00635 -0.00644 1.96463 A25 1.79879 0.00008 0.00000 0.00851 0.00852 1.80732 A26 1.69510 0.00005 0.00000 0.00905 0.00906 1.70416 A27 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A28 2.06358 -0.00007 0.00000 -0.00398 -0.00411 2.05946 A29 2.06953 0.00002 0.00000 -0.00456 -0.00464 2.06489 A30 1.97110 -0.00009 0.00000 -0.00636 -0.00646 1.96464 D1 0.37155 0.00024 0.00000 0.02004 0.02000 0.39155 D2 2.86313 -0.00002 0.00000 -0.00611 -0.00608 2.85705 D3 -1.57685 0.00007 0.00000 0.00851 0.00850 -1.56834 D4 3.10354 -0.00001 0.00000 -0.00343 -0.00345 3.10009 D5 -0.68807 -0.00027 0.00000 -0.02958 -0.02953 -0.71760 D6 1.15514 -0.00019 0.00000 -0.01496 -0.01495 1.14019 D7 -2.86330 0.00002 0.00000 0.00622 0.00619 -2.85711 D8 -0.37174 -0.00024 0.00000 -0.01988 -0.01984 -0.39158 D9 1.57660 -0.00007 0.00000 -0.00831 -0.00831 1.56830 D10 0.68789 0.00027 0.00000 0.02969 0.02964 0.71754 D11 -3.10372 0.00001 0.00000 0.00359 0.00361 -3.10012 D12 -1.15538 0.00019 0.00000 0.01516 0.01514 -1.14024 D13 -0.94667 0.00011 0.00000 0.00319 0.00321 -0.94346 D14 -3.10110 0.00003 0.00000 0.00206 0.00206 -3.09904 D15 1.16914 0.00008 0.00000 0.00452 0.00454 1.17368 D16 -3.10110 0.00003 0.00000 0.00206 0.00206 -3.09904 D17 1.02765 -0.00006 0.00000 0.00092 0.00091 1.02857 D18 -0.98530 -0.00001 0.00000 0.00339 0.00340 -0.98190 D19 1.16910 0.00008 0.00000 0.00455 0.00457 1.17367 D20 -0.98532 0.00000 0.00000 0.00341 0.00342 -0.98191 D21 -2.99828 0.00005 0.00000 0.00588 0.00590 -2.99237 D22 0.94723 -0.00012 0.00000 -0.00366 -0.00367 0.94356 D23 -1.16856 -0.00009 0.00000 -0.00499 -0.00502 -1.17357 D24 3.10166 -0.00003 0.00000 -0.00252 -0.00252 3.09914 D25 -1.16853 -0.00009 0.00000 -0.00502 -0.00504 -1.17357 D26 2.99887 -0.00005 0.00000 -0.00636 -0.00638 2.99248 D27 0.98590 0.00000 0.00000 -0.00388 -0.00389 0.98201 D28 3.10165 -0.00003 0.00000 -0.00251 -0.00251 3.09914 D29 0.98586 0.00000 0.00000 -0.00385 -0.00385 0.98201 D30 -1.02710 0.00006 0.00000 -0.00137 -0.00136 -1.02846 D31 -1.57697 0.00007 0.00000 0.00862 0.00861 -1.56836 D32 0.37144 0.00024 0.00000 0.02012 0.02009 0.39153 D33 2.86298 -0.00002 0.00000 -0.00598 -0.00595 2.85703 D34 1.15509 -0.00018 0.00000 -0.01492 -0.01490 1.14019 D35 3.10351 -0.00001 0.00000 -0.00341 -0.00343 3.10008 D36 -0.68814 -0.00027 0.00000 -0.02951 -0.02947 -0.71760 D37 1.57672 -0.00007 0.00000 -0.00840 -0.00840 1.56832 D38 -2.86325 0.00002 0.00000 0.00620 0.00617 -2.85708 D39 -0.37158 -0.00025 0.00000 -0.02002 -0.01999 -0.39156 D40 -1.15535 0.00019 0.00000 0.01514 0.01512 -1.14023 D41 0.68786 0.00027 0.00000 0.02974 0.02969 0.71755 D42 -3.10365 0.00001 0.00000 0.00352 0.00354 -3.10011 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022062 0.001800 NO RMS Displacement 0.005688 0.001200 NO Predicted change in Energy=-6.622400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429863 -0.002253 0.271921 2 1 0 -1.814244 -0.002876 1.292534 3 6 0 -0.953000 -1.219871 -0.247231 4 1 0 -1.308106 -2.147433 0.201431 5 1 0 -0.823388 -1.300034 -1.325041 6 6 0 -0.956806 1.216875 -0.247167 7 1 0 -0.827386 1.297482 -1.324968 8 1 0 -1.314821 2.143308 0.201515 9 6 0 1.429699 0.002268 -0.271942 10 1 0 1.814097 0.002936 -1.292548 11 6 0 0.956658 -1.216888 0.247097 12 1 0 1.314672 -2.143289 -0.201650 13 1 0 0.827294 -1.297564 1.324900 14 6 0 0.952819 1.219861 0.247249 15 1 0 0.823157 1.299974 1.325057 16 1 0 1.307930 2.147449 -0.201357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406951 2.143291 0.000000 4 H 2.149788 2.458822 1.089848 0.000000 5 H 2.145306 3.084820 1.088531 1.811947 0.000000 6 C 1.406951 2.143285 2.436749 3.412216 2.741249 7 H 2.145308 3.084823 2.741234 3.798477 2.597520 8 H 2.149797 2.458832 3.412223 4.290747 3.798485 9 C 2.910825 3.601496 2.677963 3.512957 2.807384 10 H 3.601509 4.455058 3.200745 4.074826 2.941957 11 C 2.677954 3.200728 1.972603 2.448909 2.376362 12 H 3.512944 4.074809 2.448900 2.653574 2.558199 13 H 2.807375 2.941936 2.376359 2.558201 3.122010 14 C 2.677938 3.200679 3.135116 4.056174 3.460763 15 H 2.807311 2.941830 3.460700 4.205881 4.061302 16 H 3.512936 4.074748 4.056199 5.044986 4.205986 6 7 8 9 10 6 C 0.000000 7 H 1.088531 0.000000 8 H 1.089848 1.811950 0.000000 9 C 2.677926 2.807289 3.512920 0.000000 10 H 3.200683 2.941825 4.074745 1.090595 0.000000 11 C 3.135099 3.460673 4.056182 1.406951 2.143287 12 H 4.056154 4.205848 5.044967 2.149787 2.458813 13 H 3.460753 4.061284 4.205978 2.145311 3.084820 14 C 1.972594 2.376346 2.448885 1.406950 2.143287 15 H 2.376355 3.122007 2.558224 2.145307 3.084822 16 H 2.448897 2.558226 2.653515 2.149793 2.458829 11 12 13 14 15 11 C 0.000000 12 H 1.089847 0.000000 13 H 1.088532 1.811945 0.000000 14 C 2.436752 3.412217 2.741262 0.000000 15 H 2.741244 3.798484 2.597542 1.088531 0.000000 16 H 3.412223 4.290742 3.798497 1.089848 1.811948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431787 -0.000240 -0.261178 2 1 0 -1.823830 -0.000331 -1.278872 3 6 0 -0.953146 1.218226 0.254335 4 1 0 -1.313223 2.145151 -0.191675 5 1 0 -0.815575 1.298664 1.331138 6 6 0 -0.952728 -1.218523 0.254381 7 1 0 -0.815069 -1.298856 1.331180 8 1 0 -1.312499 -2.145596 -0.191567 9 6 0 1.431786 0.000221 0.261174 10 1 0 1.823846 0.000267 1.278861 11 6 0 0.952743 1.218532 -0.254335 12 1 0 1.312514 2.145572 0.191678 13 1 0 0.815141 1.298933 -1.331138 14 6 0 0.953129 -1.218221 -0.254378 15 1 0 0.815507 -1.298608 -1.331177 16 1 0 1.313210 -2.145171 0.191576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155538 4.0608293 2.4563047 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 230.5410210401 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: "H:\Transition structures edit\OTCABTS(G)-Chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001247 -0.000163 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) = -234.556981084 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000189955 0.000000337 0.000052783 2 1 0.000059135 -0.000000111 -0.000033341 3 6 0.000194444 -0.000154068 0.000021149 4 1 0.000004620 0.000019431 -0.000028161 5 1 -0.000031057 -0.000028941 0.000018145 6 6 0.000194138 0.000155783 0.000020845 7 1 -0.000033044 0.000029138 0.000018509 8 1 0.000003688 -0.000020209 -0.000028156 9 6 0.000191382 -0.000001116 -0.000053119 10 1 -0.000059853 0.000000107 0.000033009 11 6 -0.000193526 -0.000154826 -0.000019273 12 1 -0.000003693 0.000018769 0.000027757 13 1 0.000031111 -0.000028246 -0.000019053 14 6 -0.000195254 0.000154765 -0.000020879 15 1 0.000032023 0.000029102 -0.000018057 16 1 -0.000004160 -0.000019913 0.000027842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195254 RMS 0.000085363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168318 RMS 0.000042695 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 --- -0.03851 0.00489 0.00777 0.01001 0.01195 Eigenvalues --- 0.01538 0.02509 0.02616 0.03854 0.03975 Eigenvalues --- 0.04155 0.04309 0.05331 0.05405 0.05426 Eigenvalues --- 0.05602 0.05680 0.05845 0.06161 0.06821 Eigenvalues --- 0.06980 0.07275 0.08308 0.10871 0.11891 Eigenvalues --- 0.13752 0.14640 0.15256 0.37523 0.37936 Eigenvalues --- 0.37977 0.38161 0.38188 0.38290 0.38310 Eigenvalues --- 0.38518 0.38596 0.38670 0.38937 0.45590 Eigenvalues --- 0.49284 0.51430 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D42 D35 1 -0.56674 0.56664 -0.11072 -0.11061 -0.11057 D11 D32 D1 D8 D39 1 -0.11043 -0.10730 -0.10724 -0.10723 -0.10720 RFO step: Lambda0=2.431665980D-13 Lambda=-3.98532170D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132820 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R5 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R6 3.72768 -0.00010 0.00000 -0.00956 -0.00956 3.71812 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72766 -0.00010 0.00000 -0.00954 -0.00954 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R16 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A2 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A3 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A4 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A5 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A6 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A9 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A10 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A11 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A12 1.80733 -0.00001 0.00000 0.00143 0.00143 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A15 1.78599 0.00000 0.00000 0.00104 0.00104 1.78703 A16 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A17 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A18 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A19 1.80735 -0.00001 0.00000 0.00141 0.00141 1.80875 A20 1.78600 0.00000 0.00000 0.00102 0.00103 1.78703 A21 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A22 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A23 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A24 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A25 1.80732 0.00000 0.00000 0.00144 0.00144 1.80876 A26 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A27 1.78601 0.00000 0.00000 0.00103 0.00103 1.78703 A28 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A29 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 0.39155 0.00002 0.00000 0.00327 0.00326 0.39482 D2 2.85705 0.00000 0.00000 -0.00144 -0.00144 2.85562 D3 -1.56834 0.00002 0.00000 0.00150 0.00150 -1.56684 D4 3.10009 0.00000 0.00000 -0.00076 -0.00076 3.09932 D5 -0.71760 -0.00002 0.00000 -0.00546 -0.00546 -0.72306 D6 1.14019 0.00000 0.00000 -0.00252 -0.00252 1.13767 D7 -2.85711 0.00000 0.00000 0.00150 0.00150 -2.85562 D8 -0.39158 -0.00002 0.00000 -0.00323 -0.00323 -0.39481 D9 1.56830 -0.00002 0.00000 -0.00145 -0.00145 1.56684 D10 0.71754 0.00002 0.00000 0.00552 0.00552 0.72306 D11 -3.10012 0.00000 0.00000 0.00080 0.00080 -3.09932 D12 -1.14024 0.00001 0.00000 0.00258 0.00258 -1.13766 D13 -0.94346 0.00003 0.00000 0.00061 0.00061 -0.94285 D14 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D15 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D16 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D17 1.02857 -0.00001 0.00000 0.00066 0.00066 1.02923 D18 -0.98190 0.00001 0.00000 0.00112 0.00112 -0.98078 D19 1.17367 0.00002 0.00000 0.00110 0.00110 1.17477 D20 -0.98191 0.00001 0.00000 0.00113 0.00113 -0.98078 D21 -2.99237 0.00002 0.00000 0.00159 0.00159 -2.99078 D22 0.94356 -0.00003 0.00000 -0.00071 -0.00071 0.94285 D23 -1.17357 -0.00002 0.00000 -0.00120 -0.00120 -1.17478 D24 3.09914 -0.00001 0.00000 -0.00074 -0.00074 3.09840 D25 -1.17357 -0.00002 0.00000 -0.00121 -0.00121 -1.17478 D26 2.99248 -0.00002 0.00000 -0.00170 -0.00170 2.99078 D27 0.98201 -0.00001 0.00000 -0.00123 -0.00123 0.98078 D28 3.09914 -0.00001 0.00000 -0.00074 -0.00074 3.09840 D29 0.98201 -0.00001 0.00000 -0.00123 -0.00123 0.98078 D30 -1.02846 0.00001 0.00000 -0.00077 -0.00077 -1.02923 D31 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56684 D32 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D33 2.85703 0.00000 0.00000 -0.00141 -0.00141 2.85562 D34 1.14019 0.00000 0.00000 -0.00253 -0.00252 1.13767 D35 3.10008 0.00000 0.00000 -0.00076 -0.00076 3.09932 D36 -0.71760 -0.00002 0.00000 -0.00546 -0.00545 -0.72306 D37 1.56832 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D38 -2.85708 0.00000 0.00000 0.00147 0.00147 -2.85561 D39 -0.39156 -0.00002 0.00000 -0.00325 -0.00325 -0.39482 D40 -1.14023 0.00000 0.00000 0.00257 0.00257 -1.13767 D41 0.71755 0.00002 0.00000 0.00551 0.00551 0.72306 D42 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004730 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-1.992631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429379 -0.002260 0.271410 2 1 0 -1.813173 -0.002906 1.292182 3 6 0 -0.950496 -1.220121 -0.246791 4 1 0 -1.306809 -2.147333 0.201724 5 1 0 -0.822730 -1.301129 -1.324820 6 6 0 -0.954326 1.217145 -0.246684 7 1 0 -0.826811 1.298652 -1.324705 8 1 0 -1.313545 2.143194 0.201914 9 6 0 1.429218 0.002252 -0.271435 10 1 0 1.813013 0.002897 -1.292207 11 6 0 0.954165 -1.217152 0.246660 12 1 0 1.313383 -2.143201 -0.201938 13 1 0 0.826648 -1.298658 1.324681 14 6 0 0.950336 1.220114 0.246765 15 1 0 0.822570 1.301124 1.324794 16 1 0 1.306649 2.147325 -0.201751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407497 2.143423 0.000000 4 H 2.149702 2.458469 1.089883 0.000000 5 H 2.145469 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742517 7 H 2.145470 3.084650 2.742520 3.799367 2.599784 8 H 2.149702 2.458467 3.412481 4.290532 3.799366 9 C 2.909686 3.599726 2.675415 3.511472 2.807079 10 H 3.599726 4.452901 3.197758 4.072911 2.940866 11 C 2.675417 3.197760 1.967546 2.445252 2.373596 12 H 3.511471 4.072912 2.445248 2.651106 2.555959 13 H 2.807078 2.940865 2.373591 2.555958 3.120947 14 C 2.675415 3.197759 3.132333 4.054187 3.459814 15 H 2.807080 2.940867 3.459815 4.205638 4.061919 16 H 3.511473 4.072913 4.054187 5.043514 4.205636 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675417 2.807079 3.511472 0.000000 10 H 3.197762 2.940868 4.072914 1.090539 0.000000 11 C 3.132336 3.459817 4.054188 1.407496 2.143421 12 H 4.054187 4.205637 5.043514 2.149702 2.458466 13 H 3.459816 4.061920 4.205637 2.145471 3.084650 14 C 1.967546 2.373592 2.445249 1.407497 2.143423 15 H 2.373595 3.120947 2.555959 2.145469 3.084650 16 H 2.445253 2.555958 2.651109 2.149702 2.458469 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742520 0.000000 15 H 2.742518 3.799366 2.599786 1.088592 0.000000 16 H 3.412481 4.290532 3.799368 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431389 0.000030 -0.260183 2 1 0 -1.823193 0.000037 -1.277908 3 6 0 -0.950337 1.218654 0.254201 4 1 0 -1.311600 2.145293 -0.191529 5 1 0 -0.814230 1.299907 1.331190 6 6 0 -0.950390 -1.218615 0.254200 7 1 0 -0.814282 -1.299877 1.331189 8 1 0 -1.311688 -2.145239 -0.191533 9 6 0 1.431388 -0.000029 0.260183 10 1 0 1.823194 -0.000036 1.277908 11 6 0 0.950390 1.218615 -0.254201 12 1 0 1.311686 2.145239 0.191531 13 1 0 0.814280 1.299877 -1.331189 14 6 0 0.950338 -1.218654 -0.254200 15 1 0 0.814230 -1.299909 -1.331189 16 1 0 1.311601 -2.145293 0.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147755 4.0709053 2.4592536 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 230.6276259214 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: "H:\Transition structures edit\OTCABTS(G)-Chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000233 0.000092 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 7 cycles NFock= 7 Conv=0.84D-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 -0.000015932 -0.000000293 0.000034175 2 1 0.000005161 -0.000000110 -0.000007446 3 6 0.000000915 -0.000024255 -0.000013913 4 1 0.000002402 0.000005943 0.000001086 5 1 -0.000004022 0.000000177 0.000007469 6 6 0.000002037 0.000025120 -0.000013783 7 1 -0.000004401 -0.000000367 0.000007443 8 1 0.000002218 -0.000006129 0.000000917 9 6 0.000015989 0.000000408 -0.000034183 10 1 -0.000005194 0.000000115 0.000007470 11 6 -0.000002234 -0.000024834 0.000013911 12 1 -0.000002015 0.000005827 -0.000001051 13 1 0.000004450 0.000000387 -0.000007471 14 6 -0.000000954 0.000024249 0.000014040 15 1 0.000004043 -0.000000212 -0.000007611 16 1 -0.000002462 -0.000006024 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034183 RMS 0.000011802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022215 RMS 0.000005388 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 --- -0.03851 0.00489 0.00787 0.01006 0.01195 Eigenvalues --- 0.01538 0.02508 0.02616 0.03853 0.03975 Eigenvalues --- 0.04155 0.04309 0.05331 0.05404 0.05424 Eigenvalues --- 0.05601 0.05680 0.05845 0.06157 0.06820 Eigenvalues --- 0.06979 0.07275 0.08301 0.10869 0.11887 Eigenvalues --- 0.13749 0.14638 0.15253 0.37523 0.37936 Eigenvalues --- 0.37961 0.38161 0.38188 0.38289 0.38310 Eigenvalues --- 0.38509 0.38596 0.38670 0.38937 0.45590 Eigenvalues --- 0.49284 0.51443 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D42 D35 1 0.56681 -0.56670 0.11060 0.11048 0.11045 D11 D32 D8 D1 D39 1 0.11030 0.10714 0.10708 0.10708 0.10706 RFO step: Lambda0=5.672545766D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002483 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 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A12 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A20 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 D2 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D6 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D13 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D14 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D15 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D16 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D17 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D18 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D19 1.17477 0.00000 0.00000 -0.00001 -0.00001 1.17476 D20 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D21 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D24 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D27 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D30 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D33 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D37 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D39 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39476 D40 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D41 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D42 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.329164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9523 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9643 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7503 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9646 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2538 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.75 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3891 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6356 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9523 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.634 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3891 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.75 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2538 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7503 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3894 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6213 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6147 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7734 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5782 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1835 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6149 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6209 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7736 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4282 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0212 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5254 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3098 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5254 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9704 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1944 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3096 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1946 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3593 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3098 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5253 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3099 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.3593 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1945 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9704 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6208 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6149 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5778 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4281 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6146 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6213 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429379 -0.002260 0.271410 2 1 0 -1.813173 -0.002906 1.292182 3 6 0 -0.950496 -1.220121 -0.246791 4 1 0 -1.306809 -2.147333 0.201724 5 1 0 -0.822730 -1.301129 -1.324820 6 6 0 -0.954326 1.217145 -0.246684 7 1 0 -0.826811 1.298652 -1.324705 8 1 0 -1.313545 2.143194 0.201914 9 6 0 1.429218 0.002252 -0.271435 10 1 0 1.813013 0.002897 -1.292207 11 6 0 0.954165 -1.217152 0.246660 12 1 0 1.313383 -2.143201 -0.201938 13 1 0 0.826648 -1.298658 1.324681 14 6 0 0.950336 1.220114 0.246765 15 1 0 0.822570 1.301124 1.324794 16 1 0 1.306649 2.147325 -0.201751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407497 2.143423 0.000000 4 H 2.149702 2.458469 1.089883 0.000000 5 H 2.145469 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742517 7 H 2.145470 3.084650 2.742520 3.799367 2.599784 8 H 2.149702 2.458467 3.412481 4.290532 3.799366 9 C 2.909686 3.599726 2.675415 3.511472 2.807079 10 H 3.599726 4.452901 3.197758 4.072911 2.940866 11 C 2.675417 3.197760 1.967546 2.445252 2.373596 12 H 3.511471 4.072912 2.445248 2.651106 2.555959 13 H 2.807078 2.940865 2.373591 2.555958 3.120947 14 C 2.675415 3.197759 3.132333 4.054187 3.459814 15 H 2.807080 2.940867 3.459815 4.205638 4.061919 16 H 3.511473 4.072913 4.054187 5.043514 4.205636 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675417 2.807079 3.511472 0.000000 10 H 3.197762 2.940868 4.072914 1.090539 0.000000 11 C 3.132336 3.459817 4.054188 1.407496 2.143421 12 H 4.054187 4.205637 5.043514 2.149702 2.458466 13 H 3.459816 4.061920 4.205637 2.145471 3.084650 14 C 1.967546 2.373592 2.445249 1.407497 2.143423 15 H 2.373595 3.120947 2.555959 2.145469 3.084650 16 H 2.445253 2.555958 2.651109 2.149702 2.458469 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742520 0.000000 15 H 2.742518 3.799366 2.599786 1.088592 0.000000 16 H 3.412481 4.290532 3.799368 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431389 0.000030 -0.260183 2 1 0 -1.823193 0.000037 -1.277908 3 6 0 -0.950337 1.218654 0.254201 4 1 0 -1.311600 2.145293 -0.191529 5 1 0 -0.814230 1.299907 1.331190 6 6 0 -0.950390 -1.218615 0.254200 7 1 0 -0.814282 -1.299877 1.331189 8 1 0 -1.311688 -2.145239 -0.191533 9 6 0 1.431388 -0.000029 0.260183 10 1 0 1.823194 -0.000036 1.277908 11 6 0 0.950390 1.218615 -0.254201 12 1 0 1.311686 2.145239 0.191531 13 1 0 0.814280 1.299877 -1.331189 14 6 0 0.950338 -1.218654 -0.254200 15 1 0 0.814230 -1.299909 -1.331189 16 1 0 1.311601 -2.145293 0.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147755 4.0709053 2.4592536 ********************************************************************** 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 0.31674 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 1.24483 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 2.04006 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 2.47294 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 4.831592 0.377856 0.552865 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616931 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552865 -0.053272 5.092115 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092112 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040063 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 12 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 14 C -0.040063 -0.001121 -0.021657 0.000565 -0.000150 0.148781 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040063 -0.001121 0.148781 -0.009392 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009392 -0.000788 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023416 -0.002091 6 C 0.375396 0.359563 -0.040062 -0.001121 -0.021657 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577363 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002172 4.831592 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552866 -0.053272 5.092113 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577362 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023416 -0.009392 0.552865 -0.053272 -0.047609 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000788 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040063 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023416 -0.021657 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148781 -0.023416 -0.009392 7 H 0.000066 -0.023416 0.002412 -0.002091 8 H -0.000044 -0.009392 -0.002091 -0.000788 9 C -0.033089 0.552865 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575624 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330030 4 H 0.144637 5 H 0.150900 6 C -0.330028 7 H 0.150900 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034492 6 C -0.034491 9 C 0.068984 11 C -0.034491 14 C -0.034492 Electronic spatial extent (au): = 571.0629 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 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= -386.0148 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0010 XXXZ= 10.2055 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276259214D+02 E-N=-1.003390396579D+03 KE= 2.321956787746D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C6H10|LH2213|23-Feb -2016|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Tit le Card Required||0,1|C,-1.4293785009,-0.0022596162,0.2714101768|H,-1. 8131733053,-0.0029060008,1.2921822187|C,-0.9504964274,-1.2201211606,-0 .2467908245|H,-1.3068088556,-2.1473325688,0.2017239295|H,-0.8227297774 ,-1.3011293614,-1.3248197334|C,-0.9543259406,1.2171451333,-0.246684423 8|H,-0.8268105677,1.2986515092,-1.3247054846|H,-1.3135449371,2.1431940 439,0.2019139208|C,1.4292176591,0.0022521831,-0.2714350708|H,1.8130131 647,0.0028974237,-1.2922068883|C,0.9541649657,-1.2171522413,0.24666007 58|H,1.3133828002,-2.1432012365,-0.2019377728|H,0.8266481065,-1.298658 3722,1.3246810628|C,0.9503359832,1.2201143911,0.2467648059|H,0.8225698 583,1.3011239939,1.3247938522|H,1.3066488744,2.1473251596,-0.201751084 4||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=8.423e-009|R MSF=1.180e-005|Dipole=0.0000007,0.0000012,-0.0000002|Quadrupole=-3.215 4708,1.9222687,1.2932022,-0.0080141,-1.2067102,-0.0018676|PG=C01 [X(C6 H10)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 14:12:37 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures edit\OTCABTS(G)-Chair.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4293785009,-0.0022596162,0.2714101768 H,0,-1.8131733053,-0.0029060008,1.2921822187 C,0,-0.9504964274,-1.2201211606,-0.2467908245 H,0,-1.3068088556,-2.1473325688,0.2017239295 H,0,-0.8227297774,-1.3011293614,-1.3248197334 C,0,-0.9543259406,1.2171451333,-0.2466844238 H,0,-0.8268105677,1.2986515092,-1.3247054846 H,0,-1.3135449371,2.1431940439,0.2019139208 C,0,1.4292176591,0.0022521831,-0.2714350708 H,0,1.8130131647,0.0028974237,-1.2922068883 C,0,0.9541649657,-1.2171522413,0.2466600758 H,0,1.3133828002,-2.1432012365,-0.2019377728 H,0,0.8266481065,-1.2986583722,1.3246810628 C,0,0.9503359832,1.2201143911,0.2467648059 H,0,0.8225698583,1.3011239939,1.3247938522 H,0,1.3066488744,2.1473251596,-0.2017510844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6355 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9523 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2537 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9643 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3893 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7503 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9646 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2538 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.75 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3891 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6356 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9523 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.634 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3891 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.75 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2538 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9646 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.7503 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3894 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9644 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6213 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6147 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7734 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5782 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4284 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 65.1835 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6149 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6209 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 89.7736 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4282 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5779 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.1834 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0212 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.5254 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.3098 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.5254 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 58.9704 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.1944 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.3096 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.1946 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.3593 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0211 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -67.3098 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.5253 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -67.3099 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 171.3593 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1944 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.5253 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1945 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -58.9704 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.7736 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6208 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6149 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 65.1834 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5778 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.4281 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 89.7735 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6146 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6213 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -65.1834 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.4284 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5782 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429379 -0.002260 0.271410 2 1 0 -1.813173 -0.002906 1.292182 3 6 0 -0.950496 -1.220121 -0.246791 4 1 0 -1.306809 -2.147333 0.201724 5 1 0 -0.822730 -1.301129 -1.324820 6 6 0 -0.954326 1.217145 -0.246684 7 1 0 -0.826811 1.298652 -1.324705 8 1 0 -1.313545 2.143194 0.201914 9 6 0 1.429218 0.002252 -0.271435 10 1 0 1.813013 0.002897 -1.292207 11 6 0 0.954165 -1.217152 0.246660 12 1 0 1.313383 -2.143201 -0.201938 13 1 0 0.826648 -1.298658 1.324681 14 6 0 0.950336 1.220114 0.246765 15 1 0 0.822570 1.301124 1.324794 16 1 0 1.306649 2.147325 -0.201751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407497 2.143423 0.000000 4 H 2.149702 2.458469 1.089883 0.000000 5 H 2.145469 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742517 7 H 2.145470 3.084650 2.742520 3.799367 2.599784 8 H 2.149702 2.458467 3.412481 4.290532 3.799366 9 C 2.909686 3.599726 2.675415 3.511472 2.807079 10 H 3.599726 4.452901 3.197758 4.072911 2.940866 11 C 2.675417 3.197760 1.967546 2.445252 2.373596 12 H 3.511471 4.072912 2.445248 2.651106 2.555959 13 H 2.807078 2.940865 2.373591 2.555958 3.120947 14 C 2.675415 3.197759 3.132333 4.054187 3.459814 15 H 2.807080 2.940867 3.459815 4.205638 4.061919 16 H 3.511473 4.072913 4.054187 5.043514 4.205636 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675417 2.807079 3.511472 0.000000 10 H 3.197762 2.940868 4.072914 1.090539 0.000000 11 C 3.132336 3.459817 4.054188 1.407496 2.143421 12 H 4.054187 4.205637 5.043514 2.149702 2.458466 13 H 3.459816 4.061920 4.205637 2.145471 3.084650 14 C 1.967546 2.373592 2.445249 1.407497 2.143423 15 H 2.373595 3.120947 2.555959 2.145469 3.084650 16 H 2.445253 2.555958 2.651109 2.149702 2.458469 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742520 0.000000 15 H 2.742518 3.799366 2.599786 1.088592 0.000000 16 H 3.412481 4.290532 3.799368 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431389 0.000030 -0.260183 2 1 0 -1.823193 0.000037 -1.277908 3 6 0 -0.950337 1.218654 0.254201 4 1 0 -1.311600 2.145293 -0.191529 5 1 0 -0.814230 1.299907 1.331190 6 6 0 -0.950390 -1.218615 0.254200 7 1 0 -0.814282 -1.299877 1.331189 8 1 0 -1.311688 -2.145239 -0.191533 9 6 0 1.431388 -0.000029 0.260183 10 1 0 1.823194 -0.000036 1.277908 11 6 0 0.950390 1.218615 -0.254201 12 1 0 1.311686 2.145239 0.191531 13 1 0 0.814280 1.299877 -1.331189 14 6 0 0.950338 -1.218654 -0.254200 15 1 0 0.814230 -1.299909 -1.331189 16 1 0 1.311601 -2.145293 0.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147755 4.0709053 2.4592536 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 230.6276259214 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: "H:\Transition structures edit\OTCABTS(G)-Chair.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 2 cycles NFock= 2 Conv=0.69D-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. 21 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= 1.51D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 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 0.31674 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 1.24483 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 2.04006 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 2.47294 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 4.831592 0.377856 0.552865 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616931 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552865 -0.053272 5.092115 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092113 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040063 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 12 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 14 C -0.040063 -0.001121 -0.021657 0.000565 -0.000150 0.148781 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040063 -0.001121 0.148781 -0.009392 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009392 -0.000788 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023416 -0.002091 6 C 0.375396 0.359563 -0.040062 -0.001121 -0.021657 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577363 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002172 4.831592 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616931 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552866 -0.053272 5.092113 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577362 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023416 -0.009392 0.552865 -0.053272 -0.047609 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000788 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040063 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023416 -0.021657 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148781 -0.023416 -0.009392 7 H 0.000066 -0.023416 0.002412 -0.002091 8 H -0.000044 -0.009392 -0.002091 -0.000788 9 C -0.033089 0.552865 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150900 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034492 6 C -0.034491 9 C 0.068984 11 C -0.034491 14 C -0.034492 APT charges: 1 1 C -0.199719 2 H 0.009248 3 C 0.126311 4 H -0.001757 5 H -0.029318 6 C 0.126311 7 H -0.029318 8 H -0.001757 9 C -0.199718 10 H 0.009248 11 C 0.126310 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.029318 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0628 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 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= -386.0148 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0010 XXXZ= 10.2055 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276259214D+02 E-N=-1.003390397049D+03 KE= 2.321956789257D+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 --- -565.5419 -0.0007 0.0001 0.0007 21.9529 27.2885 Low frequencies --- 39.7437 194.5211 267.9550 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403821 1.9449298 0.4004768 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 -- -565.5419 194.5211 267.9219 Red. masses -- 10.4778 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 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 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 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 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 16 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.6203 387.7266 439.3765 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 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 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 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 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 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9950 518.3576 780.3127 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 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 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 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 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 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4944 828.5333 882.7131 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3945 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 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 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 8 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 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 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.5682 988.7864 990.0043 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 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 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 8 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 9 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 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 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.1472 1036.7434 1053.3958 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 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 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 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 8 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 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 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 16 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0500 1127.1711 1127.5234 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 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 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 8 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 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 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8308 1260.0130 1271.6597 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 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 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 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 8 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 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 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1162 1301.6502 1439.5446 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 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 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 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 8 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 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 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5576 1549.5196 1550.5115 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3070 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 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 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 8 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 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 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0674 1609.5366 3127.8593 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4863 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 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 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 8 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 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 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9000 3132.0620 3132.6032 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3031 52.7661 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 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 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 8 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 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 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6695 3144.9468 3196.3845 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8138 0.0000 11.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 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 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 8 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 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 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7017 3200.5138 3202.7413 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 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 0.05 -0.03 0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 8 1 0.11 0.30 0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.30 -0.14 0.11 0.30 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 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74107 443.32675 733.85731 X 0.99990 0.00001 0.01409 Y -0.00001 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 372961.8 (Joules/Mol) 89.14002 (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) 700.68 745.80 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= -234.408065 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 1.847 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 0.883419D-52 -52.053833 -119.858380 Total V=0 0.193276D+14 13.286178 30.592555 Vib (Bot) 0.234135D-64 -64.630534 -148.817304 Vib (Bot) 1 0.102718D+01 0.011646 0.026815 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325596 Vib (Bot) 3 0.482821D+00 -0.316214 -0.728110 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404899 -0.932314 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165190 Vib (V=0) 0.512244D+01 0.709477 1.633630 Vib (V=0) 1 0.164241D+01 0.215481 0.496163 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 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 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015918 -0.000000380 0.000034168 2 1 0.000005157 -0.000000097 -0.000007444 3 6 0.000000909 -0.000024244 -0.000013911 4 1 0.000002411 0.000005969 0.000001075 5 1 -0.000004025 0.000000183 0.000007483 6 6 0.000002031 0.000025128 -0.000013774 7 1 -0.000004396 -0.000000362 0.000007429 8 1 0.000002211 -0.000006110 0.000000923 9 6 0.000015996 0.000000321 -0.000034177 10 1 -0.000005189 0.000000127 0.000007460 11 6 -0.000002244 -0.000024839 0.000013916 12 1 -0.000002022 0.000005852 -0.000001043 13 1 0.000004455 0.000000394 -0.000007486 14 6 -0.000000963 0.000024272 0.000014037 15 1 0.000004040 -0.000000208 -0.000007597 16 1 -0.000002454 -0.000006005 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034177 RMS 0.000011801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022231 RMS 0.000005388 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 R6 R12 R2 R3 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R11 D35 D11 D4 D42 1 0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002502 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 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80875 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D6 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D17 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D18 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D19 1.17477 0.00000 0.00000 -0.00001 -0.00001 1.17476 D20 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D21 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99080 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D27 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D30 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39475 D33 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 1.13767 0.00000 0.00000 0.00004 0.00004 1.13770 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72301 D37 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D39 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39475 D40 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D41 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.640778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9523 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9643 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7503 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9646 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2538 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.75 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3891 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6356 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9523 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.634 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3891 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.75 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2538 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7503 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3894 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6213 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6147 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7734 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5782 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1835 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6149 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6209 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7736 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4282 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0212 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5254 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3098 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5254 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9704 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1944 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3096 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1946 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3593 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3098 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5253 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3099 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.3593 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1945 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9704 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6208 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6149 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5778 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4281 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6146 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6213 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4284 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 14:13:52 2016.