Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3696. 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 04-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_CHAIRTS_321G_OPTFREQ_NOBERNY.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcall,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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 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; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97875 1.20505 0.25691 H 1.30374 2.12417 -0.19847 H 0.82406 1.27742 1.31747 C 1.41241 -0.00174 -0.27765 C 0.97541 -1.20748 0.25655 H 1.80428 -0.00214 -1.2796 H 1.29822 -2.12731 -0.19895 H 0.82167 -1.27942 1.31733 C -0.97877 -1.20497 -0.25663 H -1.30336 -2.12409 0.19902 H -0.82486 -1.27718 -1.31731 C -1.41238 0.00182 0.27781 C -0.97557 1.20733 -0.25697 H -1.80351 0.00244 1.28005 H -1.29828 2.1274 0.19809 H -0.82111 1.27865 -1.31769 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0039 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.575 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9036 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.415 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8304 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5128 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.187 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.187 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.9976 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8695 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8581 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8096 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5856 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4578 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5535 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4382 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8441 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8242 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0096 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8796 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.501 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1874 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.19 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8421 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5725 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4376 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0054 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8746 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8244 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7639 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0655 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.78 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.5216 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4636 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2349 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8837 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2194 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5391 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3733 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5236 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.282 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.9918 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8886 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3529 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7863 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.8425 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4574 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.0879 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4591 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.2411 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.852 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.3937 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9569 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.249 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.5054 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8559 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.5022 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -172.2566 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 66.3929 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4729 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.1998 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7585 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0858 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.7984 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.5289 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4927 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.7984 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.7749 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 91.1794 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.1262 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.553 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978746 1.205050 0.256908 2 1 0 1.303740 2.124174 -0.198469 3 1 0 0.824061 1.277415 1.317472 4 6 0 1.412411 -0.001741 -0.277651 5 6 0 0.975413 -1.207477 0.256551 6 1 0 1.804277 -0.002136 -1.279599 7 1 0 1.298218 -2.127308 -0.198951 8 1 0 0.821673 -1.279417 1.317334 9 6 0 -0.978771 -1.204966 -0.256633 10 1 0 -1.303364 -2.124086 0.199020 11 1 0 -0.824860 -1.277181 -1.317308 12 6 0 -1.412376 0.001815 0.277806 13 6 0 -0.975565 1.207326 -0.256971 14 1 0 -1.803505 0.002444 1.280046 15 1 0 -1.298284 2.127399 0.198090 16 1 0 -0.821114 1.278649 -1.317687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074225 1.801436 0.000000 4 C 1.389303 2.130163 2.127631 0.000000 5 C 2.412529 3.378571 2.706132 1.389294 0.000000 6 H 2.121239 2.437329 3.056608 1.075853 2.121231 7 H 3.378532 4.251486 3.757193 2.130087 1.075999 8 H 2.705874 3.756924 2.556833 2.127300 1.074277 9 C 3.147026 4.036882 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479511 2.456890 11 H 3.448568 4.165568 4.023303 2.777232 2.392253 12 C 2.676878 3.479732 2.776637 2.878883 2.676635 13 C 2.020744 2.457491 2.392162 2.676696 3.146632 14 H 3.199061 4.042613 2.920797 3.573311 3.199037 15 H 2.457448 2.632071 2.545552 3.479574 4.036646 16 H 2.392543 2.546088 3.106552 2.776636 3.447689 6 7 8 9 10 6 H 0.000000 7 H 2.437263 0.000000 8 H 3.056308 1.801426 0.000000 9 C 3.199784 2.457381 2.392596 0.000000 10 H 4.043070 2.631847 2.545560 1.075993 0.000000 11 H 2.922246 2.545761 3.106833 1.074214 1.801517 12 C 3.573847 3.479624 2.777256 1.389230 2.130152 13 C 3.199389 4.036488 3.448535 2.412294 3.378415 14 H 4.423561 4.042767 2.921663 2.121181 2.437394 15 H 4.042817 5.000200 4.165732 3.378390 4.251488 16 H 2.921393 4.164575 4.023156 2.705371 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127297 0.000000 13 C 2.705513 1.389261 0.000000 14 H 3.056376 1.075857 2.121237 0.000000 15 H 3.756558 2.130136 1.075994 2.437480 0.000000 16 H 2.555833 2.127321 1.074272 3.056470 1.801568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978745 -1.205051 0.256908 2 1 0 -1.303739 -2.124175 -0.198469 3 1 0 -0.824060 -1.277416 1.317472 4 6 0 -1.412411 0.001740 -0.277651 5 6 0 -0.975414 1.207476 0.256551 6 1 0 -1.804277 0.002135 -1.279599 7 1 0 -1.298220 2.127307 -0.198951 8 1 0 -0.821674 1.279416 1.317334 9 6 0 0.978770 1.204967 -0.256633 10 1 0 1.303362 2.124087 0.199020 11 1 0 0.824859 1.277182 -1.317308 12 6 0 1.412376 -0.001814 0.277806 13 6 0 0.975566 -1.207325 -0.256971 14 1 0 1.803505 -0.002443 1.280046 15 1 0 1.298285 -2.127398 0.198090 16 1 0 0.821115 -1.278648 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904039 4.0336599 2.4716005 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 231.7563019525 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) = -234.554469903 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 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= 1.03D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-08 8.01D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 65.85 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 -- -10.18065 -10.18064 -10.18063 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16427 -0.80946 -0.75411 -0.69866 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47458 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40538 -0.37427 -0.36275 -0.35921 -0.35146 Alpha occ. eigenvalues -- -0.33796 -0.25142 -0.19864 Alpha virt. eigenvalues -- 0.00317 0.05036 0.11105 0.11487 0.13348 Alpha virt. eigenvalues -- 0.14410 0.15287 0.15851 0.19326 0.19531 Alpha virt. eigenvalues -- 0.20365 0.20554 0.22949 0.31506 0.32009 Alpha virt. eigenvalues -- 0.36213 0.36529 0.50414 0.50719 0.51347 Alpha virt. eigenvalues -- 0.52541 0.57458 0.57522 0.60770 0.63213 Alpha virt. eigenvalues -- 0.63417 0.65706 0.67285 0.73333 0.75326 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82564 0.85337 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91304 0.95031 0.95385 Alpha virt. eigenvalues -- 0.96032 0.97170 0.99104 1.07673 1.17180 Alpha virt. eigenvalues -- 1.18927 1.22751 1.23579 1.37996 1.39786 Alpha virt. eigenvalues -- 1.41915 1.54304 1.56232 1.56324 1.73332 Alpha virt. eigenvalues -- 1.74430 1.74778 1.79710 1.81783 1.90159 Alpha virt. eigenvalues -- 1.99383 2.02589 2.04828 2.07415 2.08750 Alpha virt. eigenvalues -- 2.10245 2.24493 2.27060 2.27319 2.27759 Alpha virt. eigenvalues -- 2.30194 2.30993 2.33062 2.50899 2.54261 Alpha virt. eigenvalues -- 2.60291 2.60509 2.77894 2.81348 2.86800 Alpha virt. eigenvalues -- 2.89758 4.17402 4.27042 4.28238 4.41847 Alpha virt. eigenvalues -- 4.42267 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088256 0.362196 0.377046 0.566730 -0.046247 -0.054894 2 H 0.362196 0.574620 -0.042456 -0.028267 0.005823 -0.007557 3 H 0.377046 -0.042456 0.571777 -0.033436 -0.009264 0.005995 4 C 0.566730 -0.028267 -0.033436 4.786314 0.566650 0.379942 5 C -0.046247 0.005823 -0.009264 0.566650 5.088331 -0.054923 6 H -0.054894 -0.007557 0.005995 0.379942 -0.054923 0.617817 7 H 0.005824 -0.000231 -0.000096 -0.028273 0.362196 -0.007561 8 H -0.009271 -0.000096 0.005314 -0.033457 0.377040 0.005998 9 C -0.023380 0.000594 -0.000203 -0.038312 0.137387 -0.001116 10 H 0.000594 -0.000002 -0.000044 0.001937 -0.008712 -0.000045 11 H -0.000204 -0.000044 0.000080 -0.006972 -0.020618 0.001549 12 C -0.038307 0.001937 -0.006982 -0.052460 -0.038340 -0.000374 13 C 0.137238 -0.008677 -0.020633 -0.038322 -0.023394 -0.001126 14 H -0.001126 -0.000045 0.001554 -0.000375 -0.001121 0.000027 15 H -0.008696 -0.000773 -0.002026 0.001935 0.000595 -0.000045 16 H -0.020610 -0.002023 0.002258 -0.006973 -0.000204 0.001552 7 8 9 10 11 12 1 C 0.005824 -0.009271 -0.023380 0.000594 -0.000204 -0.038307 2 H -0.000231 -0.000096 0.000594 -0.000002 -0.000044 0.001937 3 H -0.000096 0.005314 -0.000203 -0.000044 0.000080 -0.006982 4 C -0.028273 -0.033457 -0.038312 0.001937 -0.006972 -0.052460 5 C 0.362196 0.377040 0.137387 -0.008712 -0.020618 -0.038340 6 H -0.007561 0.005998 -0.001116 -0.000045 0.001549 -0.000374 7 H 0.574653 -0.042449 -0.008698 -0.000772 -0.002027 0.001939 8 H -0.042449 0.571817 -0.020618 -0.002028 0.002258 -0.006978 9 C -0.008698 -0.020618 5.088175 0.362213 0.377037 0.566660 10 H -0.000772 -0.002028 0.362213 0.574605 -0.042437 -0.028271 11 H -0.002027 0.002258 0.377037 -0.042437 0.571769 -0.033449 12 C 0.001939 -0.006978 0.566660 -0.028271 -0.033449 4.786275 13 C 0.000595 -0.000205 -0.046240 0.005826 -0.009282 0.566740 14 H -0.000045 0.001551 -0.054914 -0.007558 0.005998 0.379944 15 H -0.000002 -0.000044 0.005825 -0.000231 -0.000096 -0.028272 16 H -0.000045 0.000080 -0.009277 -0.000096 0.005324 -0.033458 13 14 15 16 1 C 0.137238 -0.001126 -0.008696 -0.020610 2 H -0.008677 -0.000045 -0.000773 -0.002023 3 H -0.020633 0.001554 -0.002026 0.002258 4 C -0.038322 -0.000375 0.001935 -0.006973 5 C -0.023394 -0.001121 0.000595 -0.000204 6 H -0.001126 0.000027 -0.000045 0.001552 7 H 0.000595 -0.000045 -0.000002 -0.000045 8 H -0.000205 0.001551 -0.000044 0.000080 9 C -0.046240 -0.054914 0.005825 -0.009277 10 H 0.005826 -0.007558 -0.000231 -0.000096 11 H -0.009282 0.005998 -0.000096 0.005324 12 C 0.566740 0.379944 -0.028272 -0.033458 13 C 5.088352 -0.054913 0.362201 0.377029 14 H -0.054913 0.617833 -0.007553 0.005998 15 H 0.362201 -0.007553 0.574606 -0.042432 16 H 0.377029 0.005998 -0.042432 0.571788 Mulliken charges: 1 1 C -0.335150 2 H 0.145003 3 H 0.151118 4 C -0.036662 5 C -0.335200 6 H 0.114760 7 H 0.144992 8 H 0.151088 9 C -0.335133 10 H 0.145022 11 H 0.151113 12 C -0.036604 13 C -0.335189 14 H 0.114743 15 H 0.145009 16 H 0.151089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039029 4 C 0.078099 5 C -0.039120 9 C -0.038998 12 C 0.078139 13 C -0.039091 APT charges: 1 1 C 0.104905 2 H 0.001602 3 H -0.022399 4 C -0.176653 5 C 0.104965 6 H 0.008472 7 H 0.001538 8 H -0.022473 9 C 0.104996 10 H 0.001597 11 H -0.022395 12 C -0.176794 13 C 0.104952 14 H 0.008504 15 H 0.001610 16 H -0.022428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084108 4 C -0.168181 5 C 0.084030 9 C 0.084198 12 C -0.168289 13 C 0.084134 Electronic spatial extent (au): = 567.6021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2016 YY= -35.4640 ZZ= -36.1367 XY= 0.0085 XZ= 1.7055 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2675 YY= 2.4701 ZZ= 1.7974 XY= 0.0085 XZ= 1.7055 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= -0.0020 ZZZ= 0.0007 XYY= -0.0001 XXY= -0.0001 XXZ= -0.0027 XZZ= 0.0008 YZZ= 0.0011 YYZ= 0.0019 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7232 YYYY= -312.4434 ZZZZ= -90.7591 XXXY= 0.0532 XXXZ= 10.3576 YYYX= 0.0152 YYYZ= -0.0144 ZZZX= 1.5167 ZZZY= -0.0037 XXYY= -110.9291 XXZZ= -72.9754 YYZZ= -69.1458 XXYZ= -0.0027 YYXZ= 3.5252 ZZXY= 0.0015 N-N= 2.317563019525D+02 E-N=-1.005907794387D+03 KE= 2.325125380839D+02 Exact polarizability: 70.002 0.009 75.269 5.136 -0.007 52.280 Approx polarizability: 123.965 0.003 120.981 11.606 -0.018 77.549 Calling FoFJK, ICntrl= 100127 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 -0.005825556 0.002120141 -0.004248417 2 1 0.003743735 0.008009354 -0.002748894 3 1 -0.000678443 0.001013272 0.009252489 4 6 0.009026197 0.000038884 0.004178492 5 6 -0.005811116 -0.002134993 -0.004155808 6 1 0.002581795 0.000006178 -0.009829071 7 1 0.003714420 -0.008023723 -0.002756251 8 1 -0.000727805 -0.001038438 0.009217479 9 6 0.005903660 -0.002207869 0.004225496 10 1 -0.003759107 -0.008012894 0.002737858 11 1 0.000689740 -0.001046622 -0.009262388 12 6 -0.009031203 0.000069912 -0.004136503 13 6 0.005790474 0.002126933 0.004179774 14 1 -0.002598084 0.000009817 0.009820193 15 1 -0.003711587 0.008028100 0.002743434 16 1 0.000692881 0.001041949 -0.009217882 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829071 RMS 0.005243856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012697376 RMS 0.004215906 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 --- -0.03857 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03857 0.03977 Eigenvalues --- 0.04159 0.04304 0.05332 0.05411 0.05421 Eigenvalues --- 0.05606 0.05684 0.05846 0.06158 0.06828 Eigenvalues --- 0.06983 0.07275 0.08288 0.10892 0.11935 Eigenvalues --- 0.13777 0.14645 0.15276 0.37524 0.37938 Eigenvalues --- 0.38060 0.38167 0.38194 0.38307 0.38314 Eigenvalues --- 0.38599 0.38671 0.38732 0.38940 0.45588 Eigenvalues --- 0.49274 0.51984 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D33 D16 1 0.56470 -0.56469 0.11329 0.11325 0.11320 D1 D34 D41 D2 D19 1 0.11306 0.11039 0.11036 0.11031 0.11016 RFO step: Lambda0=1.790508306D-08 Lambda=-4.49031207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01620618 RMS(Int)= 0.00045790 Iteration 2 RMS(Cart)= 0.00033429 RMS(Int)= 0.00027612 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R2 2.02999 0.00929 0.00000 0.02480 0.02480 2.05479 R3 2.62540 0.01258 0.00000 0.02832 0.02832 2.65373 R4 3.81865 0.00278 0.00000 -0.04544 -0.04544 3.77322 R5 2.62539 0.01265 0.00000 0.02834 0.02834 2.65372 R6 2.03307 0.01010 0.00000 0.02609 0.02609 2.05915 R7 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03009 0.00927 0.00000 0.02471 0.02471 2.05480 R9 3.81809 0.00276 0.00000 -0.04487 -0.04487 3.77322 R10 2.03333 0.00914 0.00000 0.02414 0.02414 2.05748 R11 2.02997 0.00931 0.00000 0.02482 0.02482 2.05479 R12 2.62526 0.01270 0.00000 0.02845 0.02845 2.65372 R13 2.62532 0.01262 0.00000 0.02839 0.02838 2.65371 R14 2.03307 0.01010 0.00000 0.02608 0.02608 2.05915 R15 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R16 2.03008 0.00926 0.00000 0.02472 0.02472 2.05480 A1 1.98644 -0.00040 0.00000 -0.01474 -0.01529 1.97115 A2 2.07701 0.00005 0.00000 -0.00680 -0.00751 2.06950 A3 1.75537 0.00085 0.00000 0.02422 0.02420 1.77956 A4 2.07526 -0.00034 0.00000 -0.01111 -0.01165 2.06361 A5 1.68276 -0.00026 0.00000 0.01214 0.01228 1.69504 A6 1.77728 0.00061 0.00000 0.02145 0.02145 1.79873 A7 2.10335 0.00016 0.00000 -0.00453 -0.00518 2.09816 A8 2.06275 -0.00025 0.00000 -0.00628 -0.00665 2.05610 A9 2.06275 -0.00024 0.00000 -0.00629 -0.00667 2.05609 A10 2.07690 0.00005 0.00000 -0.00673 -0.00742 2.06948 A11 2.07466 -0.00031 0.00000 -0.01052 -0.01103 2.06363 A12 1.77776 0.00059 0.00000 0.02105 0.02105 1.79881 A13 1.98635 -0.00041 0.00000 -0.01470 -0.01522 1.97113 A14 1.75555 0.00084 0.00000 0.02402 0.02399 1.77954 A15 1.68351 -0.00028 0.00000 0.01136 0.01148 1.69499 A16 1.75499 0.00087 0.00000 0.02455 0.02453 1.77952 A17 1.68316 -0.00026 0.00000 0.01174 0.01187 1.69503 A18 1.77752 0.00058 0.00000 0.02127 0.02126 1.79877 A19 1.98661 -0.00042 0.00000 -0.01490 -0.01545 1.97116 A20 2.07711 0.00005 0.00000 -0.00691 -0.00762 2.06949 A21 2.07484 -0.00032 0.00000 -0.01070 -0.01124 2.06360 A22 2.10314 0.00017 0.00000 -0.00437 -0.00502 2.09812 A23 2.06276 -0.00025 0.00000 -0.00631 -0.00667 2.05609 A24 2.06280 -0.00025 0.00000 -0.00635 -0.00672 2.05609 A25 1.77748 0.00057 0.00000 0.02126 0.02125 1.79873 A26 1.75532 0.00086 0.00000 0.02422 0.02420 1.77952 A27 1.68315 -0.00027 0.00000 0.01174 0.01187 1.69502 A28 2.07704 0.00005 0.00000 -0.00680 -0.00750 2.06954 A29 2.07475 -0.00031 0.00000 -0.01063 -0.01116 2.06359 A30 1.98661 -0.00042 0.00000 -0.01492 -0.01545 1.97116 D1 -3.10257 -0.00022 0.00000 -0.00126 -0.00112 -3.10368 D2 -0.31530 -0.00130 0.00000 -0.05630 -0.05609 -0.37139 D3 0.62448 0.00118 0.00000 0.06349 0.06324 0.68772 D4 -2.87144 0.00011 0.00000 0.00845 0.00827 -2.86317 D5 -1.19491 0.00123 0.00000 0.03956 0.03953 -1.15539 D6 1.59235 0.00016 0.00000 -0.01548 -0.01544 1.57690 D7 3.10466 -0.00008 0.00000 -0.00313 -0.00315 3.10150 D8 -1.03357 0.00051 0.00000 0.00609 0.00630 -1.02727 D9 0.98679 0.00019 0.00000 -0.00113 -0.00105 0.98574 D10 -1.15843 -0.00038 0.00000 -0.01007 -0.01024 -1.16867 D11 0.98652 0.00020 0.00000 -0.00086 -0.00078 0.98574 D12 3.00689 -0.00012 0.00000 -0.00808 -0.00814 2.99875 D13 0.95979 -0.00066 0.00000 -0.01241 -0.01267 0.94711 D14 3.10474 -0.00008 0.00000 -0.00319 -0.00322 3.10153 D15 -1.15808 -0.00040 0.00000 -0.01041 -0.01057 -1.16865 D16 3.10296 0.00021 0.00000 0.00076 0.00063 3.10359 D17 -0.62557 -0.00114 0.00000 -0.06251 -0.06227 -0.68784 D18 1.19481 -0.00123 0.00000 -0.03957 -0.03954 1.15527 D19 0.31569 0.00129 0.00000 0.05580 0.05560 0.37129 D20 2.87035 -0.00007 0.00000 -0.00747 -0.00730 2.86305 D21 -1.59246 -0.00015 0.00000 0.01547 0.01543 -1.57703 D22 -3.10410 0.00008 0.00000 0.00287 0.00290 -3.10121 D23 1.15879 0.00039 0.00000 0.01002 0.01018 1.16896 D24 -0.95918 0.00066 0.00000 0.01208 0.01235 -0.94682 D25 1.03409 -0.00050 0.00000 -0.00629 -0.00651 1.02758 D26 -0.98620 -0.00019 0.00000 0.00085 0.00077 -0.98543 D27 -3.10417 0.00008 0.00000 0.00292 0.00295 -3.10122 D28 -0.98615 -0.00018 0.00000 0.00084 0.00076 -0.98539 D29 -3.00644 0.00013 0.00000 0.00798 0.00804 -2.99840 D30 1.15877 0.00040 0.00000 0.01005 0.01022 1.16899 D31 1.19508 -0.00123 0.00000 -0.03975 -0.03971 1.15536 D32 -1.59174 -0.00016 0.00000 0.01498 0.01494 -1.57679 D33 3.10247 0.00023 0.00000 0.00130 0.00116 3.10363 D34 0.31566 0.00130 0.00000 0.05603 0.05582 0.37147 D35 -0.62480 -0.00117 0.00000 -0.06321 -0.06296 -0.68776 D36 2.87157 -0.00010 0.00000 -0.00849 -0.00831 2.86326 D37 -1.19542 0.00125 0.00000 0.03995 0.03992 -1.15550 D38 -3.10317 -0.00020 0.00000 -0.00074 -0.00060 -3.10377 D39 0.62439 0.00117 0.00000 0.06344 0.06319 0.68758 D40 1.59138 0.00018 0.00000 -0.01476 -0.01473 1.57665 D41 -0.31636 -0.00127 0.00000 -0.05546 -0.05525 -0.37161 D42 -2.87199 0.00010 0.00000 0.00872 0.00855 -2.86345 Item Value Threshold Converged? Maximum Force 0.012697 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.036687 0.001800 NO RMS Displacement 0.016065 0.001200 NO Predicted change in Energy=-2.372610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968060 1.216285 0.250009 2 1 0 1.318759 2.143503 -0.200212 3 1 0 0.829019 1.293547 1.325661 4 6 0 1.430036 -0.001754 -0.274390 5 6 0 0.965065 -1.218657 0.249996 6 1 0 1.818057 -0.002234 -1.292619 7 1 0 1.313420 -2.146722 -0.200307 8 1 0 0.825936 -1.295649 1.325660 9 6 0 -0.968048 -1.216274 -0.249895 10 1 0 -1.318682 -2.143439 0.200484 11 1 0 -0.829157 -1.293646 -1.325558 12 6 0 -1.429951 0.001817 0.274433 13 6 0 -0.964980 1.218625 -0.250151 14 1 0 -1.817750 0.002413 1.292748 15 1 0 -1.313349 2.146794 0.199918 16 1 0 -0.825736 1.295352 -1.325818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088771 0.000000 3 H 1.087350 1.813990 0.000000 4 C 1.404292 2.149422 2.144572 0.000000 5 C 2.434944 3.410559 2.736189 1.404290 0.000000 6 H 2.141724 2.459032 3.084256 1.089656 2.141715 7 H 3.410553 4.290229 3.794558 2.149412 1.088773 8 H 2.736245 3.794592 2.589197 2.144589 1.087354 9 C 3.148930 4.064487 3.465693 2.688208 1.996703 10 H 4.064406 5.049211 4.206129 3.516784 2.464381 11 H 3.465856 4.206417 4.058581 2.806758 2.388980 12 C 2.688120 3.516748 2.806527 2.912172 2.688170 13 C 1.996700 2.464418 2.388981 2.688124 3.148899 14 H 3.212714 4.080550 2.945080 3.606113 3.212850 15 H 2.464383 2.662350 2.566139 3.516730 4.064473 16 H 2.388972 2.566166 3.125470 2.806509 3.465602 6 7 8 9 10 6 H 0.000000 7 H 2.458991 0.000000 8 H 3.084253 1.813985 0.000000 9 C 3.213028 2.464404 2.388944 0.000000 10 H 4.080839 2.662444 2.565962 1.088770 0.000000 11 H 2.945602 2.566041 3.125428 1.087349 1.813997 12 C 3.606276 3.516772 2.806693 1.404286 2.149412 13 C 3.212869 4.064376 3.465852 2.434901 3.410521 14 H 4.461304 4.080713 2.945356 2.141714 2.459022 15 H 4.080648 5.049196 4.206454 3.410542 4.290237 16 H 2.945245 4.206024 4.058527 2.736079 3.794454 11 12 13 14 15 11 H 0.000000 12 C 2.144563 0.000000 13 C 2.736139 1.404282 0.000000 14 H 3.084252 1.089658 2.141711 0.000000 15 H 3.794490 2.149436 1.088771 2.459079 0.000000 16 H 2.589001 2.144554 1.087353 3.084262 1.813999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965372 -1.217278 0.255362 2 1 0 -1.317564 -2.144884 -0.192891 3 1 0 -0.820359 -1.294342 1.330239 4 6 0 -1.431484 0.000253 -0.266551 5 6 0 -0.964917 1.217666 0.255227 6 1 0 -1.825077 0.000278 -1.282639 7 1 0 -1.316702 2.145345 -0.193200 8 1 0 -0.819978 1.294855 1.330110 9 6 0 0.965430 1.217275 -0.255247 10 1 0 1.317559 2.144827 0.193164 11 1 0 0.820568 1.294449 -1.330136 12 6 0 1.431469 -0.000308 0.266595 13 6 0 0.964901 -1.217626 -0.255381 14 1 0 1.824841 -0.000450 1.282771 15 1 0 1.316699 -2.145410 0.192813 16 1 0 0.819846 -1.294551 -1.330266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176609 4.0190965 2.4440255 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 230.2069964962 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: "E:\CompPHYS\JG_CHAIRTS_321G_OPTFREQ_NOBERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000012 -0.002858 -0.000535 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904979 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0101 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= 1.16D+02 8.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D+01 9.14D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-02 7.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-04 2.33D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-08 7.45D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.29 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. Calling FoFJK, ICntrl= 100127 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 -0.001306581 0.000199497 -0.000742301 2 1 0.000280354 0.000418351 -0.000030731 3 1 0.000136570 0.000158431 0.000508553 4 6 0.001426827 -0.000001753 0.000808497 5 6 -0.001307980 -0.000202749 -0.000736065 6 1 -0.000122356 0.000001200 -0.000603300 7 1 0.000280255 -0.000417874 -0.000029324 8 1 0.000136440 -0.000155854 0.000505859 9 6 0.001310857 -0.000205200 0.000741568 10 1 -0.000280437 -0.000419392 0.000029011 11 1 -0.000137589 -0.000158635 -0.000509026 12 6 -0.001423638 0.000000536 -0.000805591 13 6 0.001311545 0.000204911 0.000738235 14 1 0.000115191 0.000000441 0.000599985 15 1 -0.000279108 0.000418103 0.000031386 16 1 -0.000140349 0.000159987 -0.000506756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426827 RMS 0.000604682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000856133 RMS 0.000268680 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04053 0.00457 0.00751 0.00937 0.01157 Eigenvalues --- 0.01531 0.02435 0.02536 0.03798 0.03957 Eigenvalues --- 0.04222 0.04429 0.05220 0.05327 0.05412 Eigenvalues --- 0.05653 0.05701 0.05795 0.06021 0.07064 Eigenvalues --- 0.07074 0.07418 0.08453 0.10594 0.11596 Eigenvalues --- 0.13712 0.14786 0.15128 0.34610 0.35017 Eigenvalues --- 0.35145 0.35341 0.35412 0.35514 0.35545 Eigenvalues --- 0.35801 0.35860 0.35951 0.36156 0.42353 Eigenvalues --- 0.45609 0.47888 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R5 R12 1 -0.56662 0.56660 0.11126 -0.11126 -0.11126 R13 D38 D33 D16 D1 1 0.11126 -0.10805 -0.10803 -0.10801 -0.10801 RFO step: Lambda0=1.804258132D-12 Lambda=-1.54925466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704977 RMS(Int)= 0.00009498 Iteration 2 RMS(Cart)= 0.00006867 RMS(Int)= 0.00006839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R2 2.05479 0.00050 0.00000 0.00229 0.00229 2.05708 R3 2.65373 0.00085 0.00000 0.00592 0.00592 2.65965 R4 3.77322 -0.00027 0.00000 -0.05524 -0.05524 3.71798 R5 2.65372 0.00085 0.00000 0.00592 0.00592 2.65965 R6 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R7 2.05748 0.00046 0.00000 0.00205 0.00205 2.05954 R8 2.05480 0.00049 0.00000 0.00228 0.00228 2.05708 R9 3.77322 -0.00027 0.00000 -0.05525 -0.05525 3.71798 R10 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R11 2.05479 0.00050 0.00000 0.00229 0.00229 2.05708 R12 2.65372 0.00086 0.00000 0.00593 0.00593 2.65965 R13 2.65371 0.00086 0.00000 0.00594 0.00594 2.65965 R14 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R15 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R16 2.05480 0.00049 0.00000 0.00228 0.00228 2.05708 A1 1.97115 -0.00009 0.00000 -0.00756 -0.00769 1.96345 A2 2.06950 0.00002 0.00000 -0.00543 -0.00555 2.06395 A3 1.77956 0.00009 0.00000 0.00742 0.00743 1.78699 A4 2.06361 -0.00007 0.00000 -0.00462 -0.00480 2.05881 A5 1.69504 0.00005 0.00000 0.01100 0.01101 1.70604 A6 1.79873 0.00009 0.00000 0.01001 0.01003 1.80876 A7 2.09816 0.00004 0.00000 -0.00453 -0.00472 2.09344 A8 2.05610 -0.00006 0.00000 -0.00281 -0.00291 2.05319 A9 2.05609 -0.00006 0.00000 -0.00280 -0.00290 2.05319 A10 2.06948 0.00002 0.00000 -0.00542 -0.00553 2.06395 A11 2.06363 -0.00007 0.00000 -0.00464 -0.00482 2.05881 A12 1.79881 0.00008 0.00000 0.00993 0.00995 1.80876 A13 1.97113 -0.00009 0.00000 -0.00754 -0.00767 1.96345 A14 1.77954 0.00009 0.00000 0.00744 0.00744 1.78699 A15 1.69499 0.00005 0.00000 0.01104 0.01105 1.70604 A16 1.77952 0.00009 0.00000 0.00747 0.00747 1.78699 A17 1.69503 0.00005 0.00000 0.01100 0.01101 1.70604 A18 1.79877 0.00008 0.00000 0.00996 0.00999 1.80876 A19 1.97116 -0.00009 0.00000 -0.00757 -0.00771 1.96345 A20 2.06949 0.00002 0.00000 -0.00543 -0.00554 2.06395 A21 2.06360 -0.00007 0.00000 -0.00461 -0.00479 2.05881 A22 2.09812 0.00004 0.00000 -0.00449 -0.00468 2.09344 A23 2.05609 -0.00006 0.00000 -0.00280 -0.00290 2.05319 A24 2.05609 -0.00006 0.00000 -0.00281 -0.00290 2.05319 A25 1.79873 0.00008 0.00000 0.01000 0.01003 1.80876 A26 1.77952 0.00009 0.00000 0.00746 0.00746 1.78699 A27 1.69502 0.00005 0.00000 0.01100 0.01101 1.70604 A28 2.06954 0.00002 0.00000 -0.00547 -0.00558 2.06396 A29 2.06359 -0.00007 0.00000 -0.00460 -0.00478 2.05881 A30 1.97116 -0.00009 0.00000 -0.00757 -0.00770 1.96346 D1 -3.10368 0.00001 0.00000 0.00430 0.00433 -3.09935 D2 -0.37139 -0.00025 0.00000 -0.02348 -0.02342 -0.39481 D3 0.68772 0.00027 0.00000 0.03531 0.03524 0.72296 D4 -2.86317 0.00002 0.00000 0.00753 0.00749 -2.85568 D5 -1.15539 0.00019 0.00000 0.01769 0.01767 -1.13772 D6 1.57690 -0.00007 0.00000 -0.01009 -0.01008 1.56682 D7 3.10150 -0.00003 0.00000 -0.00294 -0.00294 3.09856 D8 -1.02727 0.00006 0.00000 -0.00179 -0.00177 -1.02904 D9 0.98574 0.00001 0.00000 -0.00472 -0.00473 0.98101 D10 -1.16867 -0.00009 0.00000 -0.00587 -0.00590 -1.17457 D11 0.98574 0.00000 0.00000 -0.00472 -0.00473 0.98101 D12 2.99875 -0.00005 0.00000 -0.00766 -0.00770 2.99106 D13 0.94711 -0.00012 0.00000 -0.00411 -0.00413 0.94298 D14 3.10153 -0.00003 0.00000 -0.00296 -0.00296 3.09857 D15 -1.16865 -0.00009 0.00000 -0.00589 -0.00592 -1.17457 D16 3.10359 -0.00001 0.00000 -0.00422 -0.00425 3.09934 D17 -0.68784 -0.00027 0.00000 -0.03519 -0.03512 -0.72296 D18 1.15527 -0.00019 0.00000 -0.01758 -0.01756 1.13771 D19 0.37129 0.00025 0.00000 0.02356 0.02351 0.39480 D20 2.86305 -0.00002 0.00000 -0.00741 -0.00737 2.85568 D21 -1.57703 0.00007 0.00000 0.01020 0.01020 -1.56683 D22 -3.10121 0.00003 0.00000 0.00265 0.00265 -3.09855 D23 1.16896 0.00008 0.00000 0.00559 0.00562 1.17458 D24 -0.94682 0.00012 0.00000 0.00383 0.00385 -0.94297 D25 1.02758 -0.00006 0.00000 0.00148 0.00147 1.02905 D26 -0.98543 -0.00001 0.00000 0.00442 0.00443 -0.98100 D27 -3.10122 0.00003 0.00000 0.00267 0.00267 -3.09855 D28 -0.98539 -0.00001 0.00000 0.00438 0.00439 -0.98100 D29 -2.99840 0.00005 0.00000 0.00732 0.00736 -2.99104 D30 1.16899 0.00008 0.00000 0.00557 0.00560 1.17459 D31 1.15536 -0.00019 0.00000 -0.01767 -0.01765 1.13772 D32 -1.57679 0.00007 0.00000 0.00998 0.00997 -1.56682 D33 3.10363 -0.00001 0.00000 -0.00425 -0.00428 3.09935 D34 0.37147 0.00024 0.00000 0.02339 0.02334 0.39482 D35 -0.68776 -0.00028 0.00000 -0.03527 -0.03520 -0.72296 D36 2.86326 -0.00002 0.00000 -0.00762 -0.00758 2.85568 D37 -1.15550 0.00019 0.00000 0.01780 0.01778 -1.13772 D38 -3.10377 0.00001 0.00000 0.00439 0.00442 -3.09935 D39 0.68758 0.00028 0.00000 0.03544 0.03537 0.72295 D40 1.57665 -0.00007 0.00000 -0.00984 -0.00984 1.56681 D41 -0.37161 -0.00024 0.00000 -0.02326 -0.02320 -0.39481 D42 -2.86345 0.00002 0.00000 0.00779 0.00775 -2.85569 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.027026 0.001800 NO RMS Displacement 0.007041 0.001200 NO Predicted change in Energy=-7.881218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953831 1.217358 0.246718 2 1 0 1.312716 2.143556 -0.201782 3 1 0 0.826191 1.298683 1.324708 4 6 0 1.429326 -0.001792 -0.271379 5 6 0 0.950807 -1.219704 0.246845 6 1 0 1.813185 -0.002323 -1.292100 7 1 0 1.307382 -2.146838 -0.201566 8 1 0 0.822966 -1.300606 1.324842 9 6 0 -0.953746 -1.217362 -0.246719 10 1 0 -1.312630 -2.143559 0.201786 11 1 0 -0.826111 -1.298691 -1.324708 12 6 0 -1.429239 0.001790 0.271376 13 6 0 -0.950719 1.219697 -0.246855 14 1 0 -1.813091 0.002325 1.292099 15 1 0 -1.307297 2.146836 0.201545 16 1 0 -0.822872 1.300589 -1.324853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.088562 1.811267 0.000000 4 C 1.407426 2.149643 2.145344 0.000000 5 C 2.437063 3.412296 2.742187 1.407425 0.000000 6 H 2.143378 2.458467 3.084551 1.090513 2.143376 7 H 3.412296 4.290397 3.799035 2.149643 1.089860 8 H 2.742192 3.799038 2.599291 2.145346 1.088562 9 C 3.132122 4.053966 3.459485 2.675304 1.967468 10 H 4.053964 5.043279 4.205299 3.511321 2.445135 11 H 3.459491 4.205308 4.061510 2.806857 2.373490 12 C 2.675301 3.511319 2.806849 2.909638 2.675307 13 C 1.967468 2.445135 2.373490 2.675304 3.132126 14 H 3.197653 4.072741 2.940649 3.599688 3.197662 15 H 2.445132 2.650878 2.555900 3.511320 4.053970 16 H 2.373486 2.555899 3.120830 2.806849 3.459486 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084551 1.811267 0.000000 9 C 3.197662 2.445131 2.373486 0.000000 10 H 4.072751 2.650880 2.555894 1.089860 0.000000 11 H 2.940666 2.555894 3.120830 1.088562 1.811267 12 C 3.599692 3.511320 2.806858 1.407426 2.149642 13 C 3.197660 4.053964 3.459497 2.437061 3.412294 14 H 4.452862 4.072750 2.940663 2.143378 2.458468 15 H 4.072746 5.043280 4.205314 3.412295 4.290398 16 H 2.940654 4.205295 4.061512 2.742184 3.799031 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742184 1.407425 0.000000 14 H 3.084551 1.090513 2.143376 0.000000 15 H 3.799031 2.149643 1.089860 2.458467 0.000000 16 H 2.599281 2.145345 1.088562 3.084552 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950277 -1.218562 0.254219 2 1 0 -1.311473 -2.145243 -0.191423 3 1 0 -0.814115 -1.299667 1.331181 4 6 0 -1.431361 -0.000048 -0.260202 5 6 0 -0.950361 1.218501 0.254214 6 1 0 -1.823182 -0.000062 -1.277892 7 1 0 -1.311612 2.145155 -0.191438 8 1 0 -0.814206 1.299624 1.331176 9 6 0 0.950278 1.218562 -0.254214 10 1 0 1.311473 2.145240 0.191432 11 1 0 0.814122 1.299670 -1.331177 12 6 0 1.431360 0.000046 0.260204 13 6 0 0.950360 -1.218499 -0.254220 14 1 0 1.823175 0.000056 1.277897 15 1 0 1.311614 -2.145157 0.191422 16 1 0 0.814199 -1.299612 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154050 4.0711515 2.4595374 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 230.6387259003 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: "E:\CompPHYS\JG_CHAIRTS_321G_OPTFREQ_NOBERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001500 -0.000116 Ang= 0.17 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) = -234.556982984 A.U. after 11 cycles NFock= 11 Conv=0.13D-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 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-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. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 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. Calling FoFJK, ICntrl= 100127 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 -0.000010576 0.000065820 0.000018603 2 1 0.000003903 0.000008679 -0.000003273 3 1 0.000004821 0.000009136 0.000012431 4 6 0.000043472 0.000000246 -0.000052035 5 6 -0.000012202 -0.000066690 0.000018375 6 1 -0.000000143 0.000000174 -0.000009170 7 1 0.000004235 -0.000008558 -0.000003059 8 1 0.000005073 -0.000008917 0.000012568 9 6 0.000010698 -0.000066201 -0.000018695 10 1 -0.000003849 -0.000008686 0.000003298 11 1 -0.000004808 -0.000009093 -0.000012401 12 6 -0.000043376 -0.000000358 0.000052100 13 6 0.000012175 0.000066896 -0.000018324 14 1 -0.000000075 -0.000000085 0.000009024 15 1 -0.000004078 0.000008591 0.000003219 16 1 -0.000005270 0.000009047 -0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066896 RMS 0.000025144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091115 RMS 0.000020140 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05467 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10563 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47096 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R5 1 0.56418 -0.56418 -0.11336 0.11336 0.11336 R13 D38 D16 D33 D1 1 -0.11336 0.10874 0.10874 0.10874 0.10874 RFO step: Lambda0=8.253814299D-15 Lambda=-9.15488925D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014478 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R2 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R3 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R4 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R5 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R6 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R7 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R8 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R9 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R10 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R11 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R12 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R13 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R14 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R15 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R16 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A3 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A4 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A5 1.70604 0.00000 0.00000 0.00001 0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A8 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A9 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A10 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A11 2.05881 0.00000 0.00000 0.00006 0.00006 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A14 1.78699 0.00000 0.00000 0.00004 0.00004 1.78702 A15 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A16 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A17 1.70604 0.00000 0.00000 0.00001 0.00001 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A21 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A22 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A23 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A24 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A27 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A28 2.06396 0.00000 0.00000 -0.00005 -0.00005 2.06391 A29 2.05881 0.00000 0.00000 0.00006 0.00006 2.05888 A30 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 D1 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D4 -2.85568 0.00000 0.00000 0.00009 0.00009 -2.85559 D5 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D6 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D7 3.09856 0.00000 0.00000 -0.00017 -0.00017 3.09840 D8 -1.02904 0.00000 0.00000 -0.00022 -0.00022 -1.02925 D9 0.98101 0.00000 0.00000 -0.00024 -0.00024 0.98077 D10 -1.17457 -0.00001 0.00000 -0.00019 -0.00019 -1.17476 D11 0.98101 0.00000 0.00000 -0.00024 -0.00024 0.98077 D12 2.99106 0.00000 0.00000 -0.00026 -0.00026 2.99080 D13 0.94298 -0.00001 0.00000 -0.00012 -0.00012 0.94287 D14 3.09857 0.00000 0.00000 -0.00017 -0.00017 3.09840 D15 -1.17457 -0.00001 0.00000 -0.00019 -0.00019 -1.17476 D16 3.09934 0.00000 0.00000 -0.00001 -0.00001 3.09933 D17 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D18 1.13771 0.00000 0.00000 -0.00001 -0.00001 1.13770 D19 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39475 D20 2.85568 0.00000 0.00000 -0.00009 -0.00009 2.85559 D21 -1.56683 0.00000 0.00000 -0.00005 -0.00005 -1.56688 D22 -3.09855 0.00000 0.00000 0.00016 0.00016 -3.09840 D23 1.17458 0.00001 0.00000 0.00018 0.00018 1.17476 D24 -0.94297 0.00001 0.00000 0.00011 0.00011 -0.94287 D25 1.02905 0.00000 0.00000 0.00020 0.00020 1.02925 D26 -0.98100 0.00000 0.00000 0.00023 0.00023 -0.98077 D27 -3.09855 0.00000 0.00000 0.00015 0.00015 -3.09840 D28 -0.98100 0.00000 0.00000 0.00022 0.00022 -0.98077 D29 -2.99104 0.00000 0.00000 0.00024 0.00024 -2.99080 D30 1.17459 0.00001 0.00000 0.00017 0.00017 1.17476 D31 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D32 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D33 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D34 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D35 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D36 2.85568 0.00000 0.00000 -0.00009 -0.00009 2.85559 D37 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D38 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D39 0.72295 0.00000 0.00000 0.00006 0.00006 0.72301 D40 1.56681 0.00000 0.00000 0.00006 0.00006 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85569 0.00000 0.00000 0.00010 0.00010 -2.85559 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.577444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4074 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.4074 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2558 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3871 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9611 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7491 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6344 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9456 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6391 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.639 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2558 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9613 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6344 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4977 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3869 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7489 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3871 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7491 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6345 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4976 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2558 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.961 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9454 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6391 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.639 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6342 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3869 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7489 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2559 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9612 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4977 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5798 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.621 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4226 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6186 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1866 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.7722 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5347 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.9596 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.2077 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.298 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.2078 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.375 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.029 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5347 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.298 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.5791 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -41.4228 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1862 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.6203 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6184 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7726 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5341 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.2986 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0283 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 58.9602 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.207 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.534 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.2069 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.3742 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.2988 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.1865 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7721 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5798 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6212 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4228 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6187 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1867 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5797 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4222 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7719 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.6211 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -163.6192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953831 1.217358 0.246718 2 1 0 1.312716 2.143556 -0.201782 3 1 0 0.826191 1.298683 1.324708 4 6 0 1.429326 -0.001792 -0.271379 5 6 0 0.950807 -1.219704 0.246845 6 1 0 1.813185 -0.002323 -1.292100 7 1 0 1.307382 -2.146838 -0.201566 8 1 0 0.822966 -1.300606 1.324842 9 6 0 -0.953746 -1.217362 -0.246719 10 1 0 -1.312630 -2.143559 0.201786 11 1 0 -0.826111 -1.298691 -1.324708 12 6 0 -1.429239 0.001790 0.271376 13 6 0 -0.950719 1.219697 -0.246855 14 1 0 -1.813091 0.002325 1.292099 15 1 0 -1.307297 2.146836 0.201545 16 1 0 -0.822872 1.300589 -1.324853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.088562 1.811267 0.000000 4 C 1.407426 2.149643 2.145344 0.000000 5 C 2.437063 3.412296 2.742187 1.407425 0.000000 6 H 2.143378 2.458467 3.084551 1.090513 2.143376 7 H 3.412296 4.290397 3.799035 2.149643 1.089860 8 H 2.742192 3.799038 2.599291 2.145346 1.088562 9 C 3.132122 4.053966 3.459485 2.675304 1.967468 10 H 4.053964 5.043279 4.205299 3.511321 2.445135 11 H 3.459491 4.205308 4.061510 2.806857 2.373490 12 C 2.675301 3.511319 2.806849 2.909638 2.675307 13 C 1.967468 2.445135 2.373490 2.675304 3.132126 14 H 3.197653 4.072741 2.940649 3.599688 3.197662 15 H 2.445132 2.650878 2.555900 3.511320 4.053970 16 H 2.373486 2.555899 3.120830 2.806849 3.459486 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084551 1.811267 0.000000 9 C 3.197662 2.445131 2.373486 0.000000 10 H 4.072751 2.650880 2.555894 1.089860 0.000000 11 H 2.940666 2.555894 3.120830 1.088562 1.811267 12 C 3.599692 3.511320 2.806858 1.407426 2.149642 13 C 3.197660 4.053964 3.459497 2.437061 3.412294 14 H 4.452862 4.072750 2.940663 2.143378 2.458468 15 H 4.072746 5.043280 4.205314 3.412295 4.290398 16 H 2.940654 4.205295 4.061512 2.742184 3.799031 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742184 1.407425 0.000000 14 H 3.084551 1.090513 2.143376 0.000000 15 H 3.799031 2.149643 1.089860 2.458467 0.000000 16 H 2.599281 2.145345 1.088562 3.084552 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950277 -1.218562 0.254219 2 1 0 -1.311473 -2.145243 -0.191423 3 1 0 -0.814115 -1.299667 1.331181 4 6 0 -1.431361 -0.000048 -0.260202 5 6 0 -0.950361 1.218501 0.254214 6 1 0 -1.823182 -0.000062 -1.277892 7 1 0 -1.311612 2.145155 -0.191438 8 1 0 -0.814206 1.299624 1.331176 9 6 0 0.950278 1.218562 -0.254214 10 1 0 1.311473 2.145240 0.191432 11 1 0 0.814122 1.299670 -1.331177 12 6 0 1.431360 0.000046 0.260204 13 6 0 0.950360 -1.218499 -0.254220 14 1 0 1.823175 0.000056 1.277897 15 1 0 1.311614 -2.145157 0.191422 16 1 0 0.814199 -1.299612 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154050 4.0711515 2.4595374 ********************************************************************** 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22320 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89200 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09173 2.24254 2.24538 2.26417 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29594 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14473 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359569 0.375402 0.552896 -0.047612 -0.053277 2 H 0.359569 0.577361 -0.041720 -0.028098 0.005480 -0.007270 3 H 0.375402 -0.041720 0.575628 -0.033093 -0.008058 0.005621 4 C 0.552896 -0.028098 -0.033093 4.831534 0.552896 0.377865 5 C -0.047612 0.005480 -0.008058 0.552896 5.092113 -0.053277 6 H -0.053277 -0.007270 0.005621 0.377865 -0.053277 0.616933 7 H 0.005480 -0.000204 -0.000122 -0.028098 0.359569 -0.007270 8 H -0.008058 -0.000122 0.004814 -0.033093 0.375402 0.005621 9 C -0.021670 0.000565 -0.000151 -0.040069 0.148790 -0.001123 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009396 -0.000048 11 H -0.000151 -0.000044 0.000066 -0.007666 -0.023423 0.001525 12 C -0.040069 0.002173 -0.007666 -0.055277 -0.040069 -0.000546 13 C 0.148790 -0.009396 -0.023423 -0.040069 -0.021670 -0.001123 14 H -0.001123 -0.000048 0.001525 -0.000546 -0.001123 0.000027 15 H -0.009396 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023423 -0.002091 0.002413 -0.007666 -0.000151 0.001525 7 8 9 10 11 12 1 C 0.005480 -0.008058 -0.021670 0.000565 -0.000151 -0.040069 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004814 -0.000151 -0.000044 0.000066 -0.007666 4 C -0.028098 -0.033093 -0.040069 0.002173 -0.007666 -0.055277 5 C 0.359569 0.375402 0.148790 -0.009396 -0.023423 -0.040069 6 H -0.007270 0.005621 -0.001123 -0.000048 0.001525 -0.000546 7 H 0.577361 -0.041720 -0.009396 -0.000789 -0.002091 0.002173 8 H -0.041720 0.575627 -0.023423 -0.002091 0.002413 -0.007666 9 C -0.009396 -0.023423 5.092115 0.359569 0.375402 0.552896 10 H -0.000789 -0.002091 0.359569 0.577361 -0.041720 -0.028098 11 H -0.002091 0.002413 0.375402 -0.041720 0.575628 -0.033093 12 C 0.002173 -0.007666 0.552896 -0.028098 -0.033093 4.831534 13 C 0.000565 -0.000151 -0.047612 0.005480 -0.008058 0.552896 14 H -0.000048 0.001525 -0.053277 -0.007270 0.005621 0.377865 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000122 -0.028098 16 H -0.000044 0.000066 -0.008058 -0.000122 0.004814 -0.033093 13 14 15 16 1 C 0.148790 -0.001123 -0.009396 -0.023423 2 H -0.009396 -0.000048 -0.000789 -0.002091 3 H -0.023423 0.001525 -0.002091 0.002413 4 C -0.040069 -0.000546 0.002173 -0.007666 5 C -0.021670 -0.001123 0.000565 -0.000151 6 H -0.001123 0.000027 -0.000048 0.001525 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001525 -0.000044 0.000066 9 C -0.047612 -0.053277 0.005480 -0.008058 10 H 0.005480 -0.007270 -0.000204 -0.000122 11 H -0.008058 0.005621 -0.000122 0.004814 12 C 0.552896 0.377865 -0.028098 -0.033093 13 C 5.092114 -0.053277 0.359569 0.375402 14 H -0.053277 0.616933 -0.007270 0.005621 15 H 0.359569 -0.007270 0.577361 -0.041720 16 H 0.375402 0.005621 -0.041720 0.575627 Mulliken charges: 1 1 C -0.330038 2 H 0.144636 3 H 0.150900 4 C -0.045862 5 C -0.330037 6 H 0.114865 7 H 0.144636 8 H 0.150900 9 C -0.330038 10 H 0.144636 11 H 0.150900 12 C -0.045862 13 C -0.330037 14 H 0.114865 15 H 0.144636 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034502 4 C 0.069003 5 C -0.034501 9 C -0.034502 12 C 0.069003 13 C -0.034501 APT charges: 1 1 C 0.126288 2 H -0.001750 3 H -0.029312 4 C -0.199712 5 C 0.126288 6 H 0.009261 7 H -0.001750 8 H -0.029312 9 C 0.126288 10 H -0.001750 11 H -0.029312 12 C -0.199713 13 C 0.126288 14 H 0.009261 15 H -0.001750 16 H -0.029312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095225 4 C -0.190451 5 C 0.095226 9 C 0.095225 12 C -0.190452 13 C 0.095227 Electronic spatial extent (au): = 571.0106 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= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= -0.0002 XZ= 1.6707 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2988 YY= 2.5850 ZZ= 1.7138 XY= -0.0002 XZ= 1.6707 YZ= 0.0001 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= -385.9821 YYYY= -319.7697 ZZZZ= -91.2954 XXXY= -0.0015 XXXZ= 10.2052 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= 1.4153 ZZZY= 0.0001 XXYY= -111.3964 XXZZ= -73.1080 YYZZ= -70.6226 XXYZ= 0.0001 YYXZ= 3.3167 ZZXY= 0.0000 N-N= 2.306387259003D+02 E-N=-1.003413466775D+03 KE= 2.321968229297D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.000 119.549 14.514 0.000 78.973 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -565.5560 -0.0006 0.0003 0.0006 20.5613 26.7618 Low frequencies --- 39.2257 194.3222 268.0451 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5412263 1.9460817 0.4004661 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 -- -565.5560 194.3222 268.0123 Red. masses -- 10.4780 2.1446 7.9644 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.5235 387.7288 439.3297 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9234 518.3153 780.2624 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4482 828.4721 882.6529 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4187 0.0000 30.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5446 988.8147 989.9620 Red. masses -- 1.2567 1.6852 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1068 1036.8076 1053.4086 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0417 1127.1221 1127.5382 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8157 1260.0720 1271.7388 Red. masses -- 1.3812 1.4092 1.8645 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1470 1301.7577 1439.5617 Red. masses -- 1.2884 2.0184 1.4085 Frc consts -- 1.2772 2.0152 1.7198 IR Inten -- 0.0000 1.7129 0.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5530 1549.5304 1550.5134 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3095 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.1323 1609.7056 3128.0840 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4940 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3129.1206 3132.2889 3132.8258 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2804 52.7847 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.9140 3145.1917 3196.6336 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3299 6.7121 IR Inten -- 21.8174 0.0000 11.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.9518 3200.7627 3202.9900 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68535 443.29994 733.77263 X 0.99990 -0.00002 0.01409 Y 0.00002 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19538 0.11804 Rotational constants (GHZ): 4.51540 4.07115 2.45954 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.59 385.61 540.29 557.85 632.10 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.99 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.68 1622.27 1670.15 1812.96 1829.75 1866.30 1872.94 2071.21 2118.67 2229.43 2230.84 2238.92 2316.00 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 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 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.879010D-52 -52.056006 -119.863384 Total V=0 0.193370D+14 13.286390 30.593043 Vib (Bot) 0.233003D-64 -64.632639 -148.822150 Vib (Bot) 1 0.102831D+01 0.012122 0.027912 Vib (Bot) 2 0.721820D+00 -0.141571 -0.325979 Vib (Bot) 3 0.482977D+00 -0.316073 -0.727785 Vib (Bot) 4 0.463784D+00 -0.333684 -0.768337 Vib (Bot) 5 0.393698D+00 -0.404837 -0.932171 Vib (Bot) 6 0.341431D+00 -0.466698 -1.074611 Vib (Bot) 7 0.311901D+00 -0.505983 -1.165069 Vib (V=0) 0.512575D+01 0.709757 1.634276 Vib (V=0) 1 0.164342D+01 0.215749 0.496780 Vib (V=0) 2 0.137808D+01 0.139274 0.320691 Vib (V=0) 3 0.119517D+01 0.077431 0.178292 Vib (V=0) 4 0.118198D+01 0.072610 0.167190 Vib (V=0) 5 0.113639D+01 0.055529 0.127861 Vib (V=0) 6 0.110545D+01 0.043541 0.100256 Vib (V=0) 7 0.108931D+01 0.037150 0.085541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110835 11.768133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010576 0.000065820 0.000018603 2 1 0.000003903 0.000008679 -0.000003273 3 1 0.000004821 0.000009136 0.000012431 4 6 0.000043472 0.000000246 -0.000052035 5 6 -0.000012202 -0.000066690 0.000018375 6 1 -0.000000143 0.000000174 -0.000009170 7 1 0.000004235 -0.000008558 -0.000003059 8 1 0.000005073 -0.000008917 0.000012568 9 6 0.000010698 -0.000066201 -0.000018695 10 1 -0.000003849 -0.000008686 0.000003298 11 1 -0.000004808 -0.000009093 -0.000012401 12 6 -0.000043376 -0.000000358 0.000052100 13 6 0.000012175 0.000066896 -0.000018324 14 1 -0.000000075 -0.000000085 0.000009024 15 1 -0.000004078 0.000008591 0.000003219 16 1 -0.000005270 0.000009047 -0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066896 RMS 0.000025144 1|1| IMPERIAL COLLEGE-CHWS-LAP61|Freq|RB3LYP|6-31G(d)|C6H10|JG2011|04- Feb-2014|0||# opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity| |Title Card Required||0,1|C,0.9538313006,1.2173575975,0.2467183454|H,1 .3127164689,2.1435563834,-0.2017820206|H,0.8261910222,1.2986831577,1.3 247077713|C,1.4293264259,-0.0017923996,-0.2713790193|C,0.9508065232,-1 .2197037932,0.246844703|H,1.8131846579,-0.0023233872,-1.2920995388|H,1 .307382027,-2.1468376444,-0.2015661523|H,0.8229659413,-1.300605954,1.3 248420946|C,-0.9537459346,-1.2173615676,-0.246718509|H,-1.3126299642,- 2.1435587787,0.2017860676|H,-0.8261114928,-1.2986907479,-1.3247084314| 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-0.00000507,0.00000892,-0.00001257,-0.00001070,0.00006620,0.00001869,0 .00000385,0.00000869,-0.00000330,0.00000481,0.00000909,0.00001240,0.00 004338,0.00000036,-0.00005210,-0.00001218,-0.00006690,0.00001832,0.000 00007,0.00000009,-0.00000902,0.00000408,-0.00000859,-0.00000322,0.0000 0527,-0.00000905,0.00001266|||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 15:46:16 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=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: "E:\CompPHYS\JG_CHAIRTS_321G_OPTFREQ_NOBERNY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9538313006,1.2173575975,0.2467183454 H,0,1.3127164689,2.1435563834,-0.2017820206 H,0,0.8261910222,1.2986831577,1.3247077713 C,0,1.4293264259,-0.0017923996,-0.2713790193 C,0,0.9508065232,-1.2197037932,0.246844703 H,0,1.8131846579,-0.0023233872,-1.2920995388 H,0,1.307382027,-2.1468376444,-0.2015661523 H,0,0.8229659413,-1.300605954,1.3248420946 C,0,-0.9537459346,-1.2173615676,-0.246718509 H,0,-1.3126299642,-2.1435587787,0.2017860676 H,0,-0.8261114928,-1.2986907479,-1.3247084314 C,0,-1.4292389589,0.0017901103,0.2713763121 C,0,-0.9507186068,1.2196974519,-0.2468551624 H,0,-1.8130908555,0.0023253697,1.2920993071 H,0,-1.3072966462,2.1468355234,0.2015447362 H,0,-0.8228719082,1.3005886787,-1.3248525035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4074 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4074 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4074 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4977 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2558 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.3871 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9611 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 97.7491 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 103.6344 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9456 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6391 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.639 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2558 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 117.9613 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 103.6344 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4977 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3869 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7489 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 102.3871 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 97.7491 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 103.6345 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4976 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2558 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.961 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9454 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6391 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.639 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 103.6342 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3869 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7489 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2559 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 117.9612 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4977 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.5798 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -22.621 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 41.4226 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -163.6186 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -65.1866 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 89.7722 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.5347 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -58.9596 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.2077 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -67.298 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.2078 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 171.375 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.029 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.5347 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -67.298 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.5791 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -41.4228 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 65.1862 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 22.6203 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 163.6184 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -89.7726 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.5341 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 67.2986 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.0283 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 58.9602 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.207 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.534 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.2069 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -171.3742 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 67.2988 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 65.1865 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -89.7721 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.5798 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 22.6212 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -41.4228 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 163.6187 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -65.1867 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.5797 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 41.4222 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 89.7719 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -22.6211 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -163.6192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953831 1.217358 0.246718 2 1 0 1.312716 2.143556 -0.201782 3 1 0 0.826191 1.298683 1.324708 4 6 0 1.429326 -0.001792 -0.271379 5 6 0 0.950807 -1.219704 0.246845 6 1 0 1.813185 -0.002323 -1.292100 7 1 0 1.307382 -2.146838 -0.201566 8 1 0 0.822966 -1.300606 1.324842 9 6 0 -0.953746 -1.217362 -0.246719 10 1 0 -1.312630 -2.143559 0.201786 11 1 0 -0.826111 -1.298691 -1.324708 12 6 0 -1.429239 0.001790 0.271376 13 6 0 -0.950719 1.219697 -0.246855 14 1 0 -1.813091 0.002325 1.292099 15 1 0 -1.307297 2.146836 0.201545 16 1 0 -0.822872 1.300589 -1.324853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.088562 1.811267 0.000000 4 C 1.407426 2.149643 2.145344 0.000000 5 C 2.437063 3.412296 2.742187 1.407425 0.000000 6 H 2.143378 2.458467 3.084551 1.090513 2.143376 7 H 3.412296 4.290397 3.799035 2.149643 1.089860 8 H 2.742192 3.799038 2.599291 2.145346 1.088562 9 C 3.132122 4.053966 3.459485 2.675304 1.967468 10 H 4.053964 5.043279 4.205299 3.511321 2.445135 11 H 3.459491 4.205308 4.061510 2.806857 2.373490 12 C 2.675301 3.511319 2.806849 2.909638 2.675307 13 C 1.967468 2.445135 2.373490 2.675304 3.132126 14 H 3.197653 4.072741 2.940649 3.599688 3.197662 15 H 2.445132 2.650878 2.555900 3.511320 4.053970 16 H 2.373486 2.555899 3.120830 2.806849 3.459486 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084551 1.811267 0.000000 9 C 3.197662 2.445131 2.373486 0.000000 10 H 4.072751 2.650880 2.555894 1.089860 0.000000 11 H 2.940666 2.555894 3.120830 1.088562 1.811267 12 C 3.599692 3.511320 2.806858 1.407426 2.149642 13 C 3.197660 4.053964 3.459497 2.437061 3.412294 14 H 4.452862 4.072750 2.940663 2.143378 2.458468 15 H 4.072746 5.043280 4.205314 3.412295 4.290398 16 H 2.940654 4.205295 4.061512 2.742184 3.799031 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742184 1.407425 0.000000 14 H 3.084551 1.090513 2.143376 0.000000 15 H 3.799031 2.149643 1.089860 2.458467 0.000000 16 H 2.599281 2.145345 1.088562 3.084552 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950277 -1.218562 0.254219 2 1 0 -1.311473 -2.145243 -0.191423 3 1 0 -0.814115 -1.299667 1.331181 4 6 0 -1.431361 -0.000048 -0.260202 5 6 0 -0.950361 1.218501 0.254214 6 1 0 -1.823182 -0.000062 -1.277892 7 1 0 -1.311612 2.145155 -0.191438 8 1 0 -0.814206 1.299624 1.331176 9 6 0 0.950278 1.218562 -0.254214 10 1 0 1.311473 2.145240 0.191432 11 1 0 0.814122 1.299670 -1.331177 12 6 0 1.431360 0.000046 0.260204 13 6 0 0.950360 -1.218499 -0.254220 14 1 0 1.823175 0.000056 1.277897 15 1 0 1.311614 -2.145157 0.191422 16 1 0 0.814199 -1.299612 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154050 4.0711515 2.4595374 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 230.6387259003 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: "E:\CompPHYS\JG_CHAIRTS_321G_OPTFREQ_NOBERNY.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) = -234.556982984 A.U. after 1 cycles NFock= 1 Conv=0.27D-09 -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 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-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. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22320 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89200 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09173 2.24254 2.24538 2.26417 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29594 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14473 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092116 0.359569 0.375402 0.552896 -0.047612 -0.053277 2 H 0.359569 0.577361 -0.041720 -0.028098 0.005480 -0.007270 3 H 0.375402 -0.041720 0.575628 -0.033093 -0.008058 0.005621 4 C 0.552896 -0.028098 -0.033093 4.831534 0.552896 0.377865 5 C -0.047612 0.005480 -0.008058 0.552896 5.092113 -0.053277 6 H -0.053277 -0.007270 0.005621 0.377865 -0.053277 0.616933 7 H 0.005480 -0.000204 -0.000122 -0.028098 0.359569 -0.007270 8 H -0.008058 -0.000122 0.004814 -0.033093 0.375402 0.005621 9 C -0.021670 0.000565 -0.000151 -0.040069 0.148790 -0.001123 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009396 -0.000048 11 H -0.000151 -0.000044 0.000066 -0.007666 -0.023423 0.001525 12 C -0.040069 0.002173 -0.007666 -0.055277 -0.040069 -0.000546 13 C 0.148790 -0.009396 -0.023423 -0.040069 -0.021670 -0.001123 14 H -0.001123 -0.000048 0.001525 -0.000546 -0.001123 0.000027 15 H -0.009396 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023423 -0.002091 0.002413 -0.007666 -0.000151 0.001525 7 8 9 10 11 12 1 C 0.005480 -0.008058 -0.021670 0.000565 -0.000151 -0.040069 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004814 -0.000151 -0.000044 0.000066 -0.007666 4 C -0.028098 -0.033093 -0.040069 0.002173 -0.007666 -0.055277 5 C 0.359569 0.375402 0.148790 -0.009396 -0.023423 -0.040069 6 H -0.007270 0.005621 -0.001123 -0.000048 0.001525 -0.000546 7 H 0.577361 -0.041720 -0.009396 -0.000789 -0.002091 0.002173 8 H -0.041720 0.575627 -0.023423 -0.002091 0.002413 -0.007666 9 C -0.009396 -0.023423 5.092115 0.359569 0.375402 0.552896 10 H -0.000789 -0.002091 0.359569 0.577361 -0.041720 -0.028098 11 H -0.002091 0.002413 0.375402 -0.041720 0.575628 -0.033093 12 C 0.002173 -0.007666 0.552896 -0.028098 -0.033093 4.831534 13 C 0.000565 -0.000151 -0.047612 0.005480 -0.008058 0.552896 14 H -0.000048 0.001525 -0.053277 -0.007270 0.005621 0.377865 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000122 -0.028098 16 H -0.000044 0.000066 -0.008058 -0.000122 0.004814 -0.033093 13 14 15 16 1 C 0.148790 -0.001123 -0.009396 -0.023423 2 H -0.009396 -0.000048 -0.000789 -0.002091 3 H -0.023423 0.001525 -0.002091 0.002413 4 C -0.040069 -0.000546 0.002173 -0.007666 5 C -0.021670 -0.001123 0.000565 -0.000151 6 H -0.001123 0.000027 -0.000048 0.001525 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001525 -0.000044 0.000066 9 C -0.047612 -0.053277 0.005480 -0.008058 10 H 0.005480 -0.007270 -0.000204 -0.000122 11 H -0.008058 0.005621 -0.000122 0.004814 12 C 0.552896 0.377865 -0.028098 -0.033093 13 C 5.092114 -0.053277 0.359569 0.375402 14 H -0.053277 0.616933 -0.007270 0.005621 15 H 0.359569 -0.007270 0.577361 -0.041720 16 H 0.375402 0.005621 -0.041720 0.575627 Mulliken charges: 1 1 C -0.330038 2 H 0.144636 3 H 0.150900 4 C -0.045862 5 C -0.330037 6 H 0.114865 7 H 0.144636 8 H 0.150900 9 C -0.330038 10 H 0.144636 11 H 0.150900 12 C -0.045862 13 C -0.330037 14 H 0.114865 15 H 0.144636 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034502 4 C 0.069003 5 C -0.034501 9 C -0.034502 12 C 0.069003 13 C -0.034501 APT charges: 1 1 C 0.126288 2 H -0.001750 3 H -0.029312 4 C -0.199712 5 C 0.126288 6 H 0.009261 7 H -0.001750 8 H -0.029312 9 C 0.126288 10 H -0.001750 11 H -0.029312 12 C -0.199713 13 C 0.126288 14 H 0.009261 15 H -0.001750 16 H -0.029312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095225 4 C -0.190451 5 C 0.095226 9 C 0.095225 12 C -0.190452 13 C 0.095227 Electronic spatial extent (au): = 571.0106 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= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= -0.0002 XZ= 1.6707 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2988 YY= 2.5850 ZZ= 1.7138 XY= -0.0002 XZ= 1.6707 YZ= 0.0001 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= -385.9821 YYYY= -319.7697 ZZZZ= -91.2954 XXXY= -0.0015 XXXZ= 10.2052 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= 1.4153 ZZZY= 0.0001 XXYY= -111.3964 XXZZ= -73.1080 YYZZ= -70.6226 XXYZ= 0.0001 YYXZ= 3.3167 ZZXY= 0.0000 N-N= 2.306387259003D+02 E-N=-1.003413466497D+03 KE= 2.321968228173D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.000 119.549 14.514 0.000 78.973 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 --- -565.5560 -0.0004 -0.0003 0.0006 20.5613 26.7618 Low frequencies --- 39.2257 194.3222 268.0451 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5412259 1.9460817 0.4004661 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 -- -565.5560 194.3222 268.0123 Red. masses -- 10.4780 2.1446 7.9644 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.5235 387.7288 439.3297 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9234 518.3153 780.2624 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4482 828.4721 882.6529 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4187 0.0000 30.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5446 988.8147 989.9620 Red. masses -- 1.2567 1.6852 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1068 1036.8076 1053.4086 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0417 1127.1221 1127.5382 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8157 1260.0721 1271.7388 Red. masses -- 1.3812 1.4092 1.8645 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1470 1301.7577 1439.5617 Red. masses -- 1.2884 2.0184 1.4085 Frc consts -- 1.2772 2.0152 1.7198 IR Inten -- 0.0000 1.7129 0.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5530 1549.5304 1550.5134 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3095 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.1323 1609.7056 3128.0840 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4940 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3129.1206 3132.2889 3132.8258 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2804 52.7847 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.9140 3145.1917 3196.6336 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3299 6.7121 IR Inten -- 21.8174 0.0000 11.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.9518 3200.7627 3202.9900 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68535 443.29994 733.77263 X 0.99990 -0.00002 0.01409 Y 0.00002 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19538 0.11804 Rotational constants (GHZ): 4.51540 4.07115 2.45954 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.59 385.61 540.29 557.85 632.10 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.99 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.68 1622.27 1670.15 1812.96 1829.75 1866.30 1872.94 2071.21 2118.67 2229.43 2230.84 2238.92 2316.00 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 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 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.879010D-52 -52.056006 -119.863384 Total V=0 0.193370D+14 13.286390 30.593043 Vib (Bot) 0.233003D-64 -64.632639 -148.822150 Vib (Bot) 1 0.102831D+01 0.012122 0.027912 Vib (Bot) 2 0.721820D+00 -0.141571 -0.325979 Vib (Bot) 3 0.482977D+00 -0.316073 -0.727785 Vib (Bot) 4 0.463784D+00 -0.333684 -0.768337 Vib (Bot) 5 0.393698D+00 -0.404837 -0.932171 Vib (Bot) 6 0.341431D+00 -0.466697 -1.074611 Vib (Bot) 7 0.311901D+00 -0.505983 -1.165069 Vib (V=0) 0.512575D+01 0.709757 1.634276 Vib (V=0) 1 0.164342D+01 0.215749 0.496780 Vib (V=0) 2 0.137808D+01 0.139274 0.320691 Vib (V=0) 3 0.119517D+01 0.077431 0.178292 Vib (V=0) 4 0.118198D+01 0.072610 0.167190 Vib (V=0) 5 0.113639D+01 0.055529 0.127861 Vib (V=0) 6 0.110545D+01 0.043541 0.100256 Vib (V=0) 7 0.108931D+01 0.037150 0.085541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110835 11.768133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010572 0.000065818 0.000018599 2 1 0.000003902 0.000008678 -0.000003272 3 1 0.000004821 0.000009136 0.000012432 4 6 0.000043471 0.000000247 -0.000052036 5 6 -0.000012198 -0.000066688 0.000018371 6 1 -0.000000144 0.000000174 -0.000009168 7 1 0.000004235 -0.000008557 -0.000003058 8 1 0.000005073 -0.000008917 0.000012570 9 6 0.000010696 -0.000066201 -0.000018691 10 1 -0.000003849 -0.000008686 0.000003298 11 1 -0.000004808 -0.000009093 -0.000012402 12 6 -0.000043378 -0.000000358 0.000052102 13 6 0.000012174 0.000066895 -0.000018321 14 1 -0.000000074 -0.000000086 0.000009023 15 1 -0.000004078 0.000008590 0.000003218 16 1 -0.000005270 0.000009048 -0.000012664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066895 RMS 0.000025144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091114 RMS 0.000020140 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 --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05467 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10563 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47096 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R5 1 0.56418 -0.56418 -0.11336 0.11336 0.11336 R13 D38 D16 D33 D1 1 -0.11336 0.10874 0.10874 0.10874 0.10874 Angle between quadratic step and forces= 62.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014478 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R2 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R3 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R4 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R5 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R6 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R7 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R8 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R9 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R10 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R11 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R12 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R13 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R14 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R15 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R16 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A3 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A4 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A5 1.70604 0.00000 0.00000 0.00001 0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A8 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A9 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A10 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A11 2.05881 0.00000 0.00000 0.00006 0.00006 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A14 1.78699 0.00000 0.00000 0.00004 0.00004 1.78702 A15 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A16 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A17 1.70604 0.00000 0.00000 0.00001 0.00001 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A21 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A22 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A23 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A24 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A27 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A28 2.06396 0.00000 0.00000 -0.00005 -0.00005 2.06391 A29 2.05881 0.00000 0.00000 0.00006 0.00006 2.05888 A30 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 D1 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D4 -2.85568 0.00000 0.00000 0.00009 0.00009 -2.85559 D5 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D6 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D7 3.09856 0.00000 0.00000 -0.00017 -0.00017 3.09840 D8 -1.02904 0.00000 0.00000 -0.00022 -0.00022 -1.02925 D9 0.98101 0.00000 0.00000 -0.00024 -0.00024 0.98077 D10 -1.17457 -0.00001 0.00000 -0.00019 -0.00019 -1.17476 D11 0.98101 0.00000 0.00000 -0.00024 -0.00024 0.98077 D12 2.99106 0.00000 0.00000 -0.00026 -0.00026 2.99080 D13 0.94298 -0.00001 0.00000 -0.00012 -0.00012 0.94287 D14 3.09857 0.00000 0.00000 -0.00017 -0.00017 3.09840 D15 -1.17457 -0.00001 0.00000 -0.00019 -0.00019 -1.17476 D16 3.09934 0.00000 0.00000 -0.00001 -0.00001 3.09933 D17 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D18 1.13771 0.00000 0.00000 -0.00001 -0.00001 1.13770 D19 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39475 D20 2.85568 0.00000 0.00000 -0.00009 -0.00009 2.85559 D21 -1.56683 0.00000 0.00000 -0.00005 -0.00005 -1.56688 D22 -3.09855 0.00000 0.00000 0.00016 0.00016 -3.09840 D23 1.17458 0.00001 0.00000 0.00018 0.00018 1.17476 D24 -0.94297 0.00001 0.00000 0.00011 0.00011 -0.94287 D25 1.02905 0.00000 0.00000 0.00020 0.00020 1.02925 D26 -0.98100 0.00000 0.00000 0.00023 0.00023 -0.98077 D27 -3.09855 0.00000 0.00000 0.00015 0.00015 -3.09840 D28 -0.98100 0.00000 0.00000 0.00022 0.00022 -0.98077 D29 -2.99104 0.00000 0.00000 0.00024 0.00024 -2.99080 D30 1.17459 0.00001 0.00000 0.00017 0.00017 1.17476 D31 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D32 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D33 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D34 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D35 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D36 2.85568 0.00000 0.00000 -0.00009 -0.00009 2.85559 D37 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D38 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D39 0.72295 0.00000 0.00000 0.00006 0.00006 0.72301 D40 1.56681 0.00000 0.00000 0.00006 0.00006 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85569 0.00000 0.00000 0.00010 0.00010 -2.85559 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.577362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4074 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.4074 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2558 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3871 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9611 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7491 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6344 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9456 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6391 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.639 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2558 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9613 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6344 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4977 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3869 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7489 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3871 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7491 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6345 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4976 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2558 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.961 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9454 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6391 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.639 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6342 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3869 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7489 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2559 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9612 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4977 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5798 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.621 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4226 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6186 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1866 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.7722 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5347 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.9596 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.2077 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.298 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.2078 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.375 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.029 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5347 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.298 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.5791 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -41.4228 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1862 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.6203 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6184 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7726 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5341 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.2986 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0283 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 58.9602 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.207 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.534 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.2069 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.3742 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.2988 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.1865 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7721 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5798 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6212 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4228 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6187 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1867 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5797 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4222 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7719 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.6211 -DE/DX = 0.0 ! ! 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