Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4940. 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_Noberny_redundant_Derivative_optfreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(tight,ts,modredundant) freq rhf/3-21g geom=connectivity scf=con ver=9 ---------------------------------------------------------------------- 1/5=1,7=10,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,7=10,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/5=1,7=10,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97875 -1.20505 0.25691 H -1.30374 -2.12418 -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 -0.00181 0.27781 C 0.97557 -1.20733 -0.25697 H 1.80351 -0.00244 1.28005 H 1.29829 -2.1274 0.19809 H 0.82112 -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. The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3893 estimate D2E/DX2 ! ! R6 R(4,6) 1.0759 estimate D2E/DX2 ! ! R7 R(5,7) 1.076 estimate D2E/DX2 ! ! R8 R(5,8) 1.0743 estimate D2E/DX2 ! ! R9 R(5,9) 2.0204 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.0742 estimate D2E/DX2 ! ! R12 R(9,12) 1.3892 estimate D2E/DX2 ! ! R13 R(12,13) 1.3893 estimate D2E/DX2 ! ! R14 R(12,14) 1.0759 estimate D2E/DX2 ! ! R15 R(13,15) 1.076 estimate D2E/DX2 ! ! R16 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8147 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0038 estimate D2E/DX2 ! ! A3 A(2,1,13) 100.5751 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.9036 estimate D2E/DX2 ! ! A5 A(3,1,13) 96.415 estimate D2E/DX2 ! ! A6 A(4,1,13) 101.8304 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.5128 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.187 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.187 estimate D2E/DX2 ! ! A10 A(4,5,7) 118.9976 estimate D2E/DX2 ! ! A11 A(4,5,8) 118.8695 estimate D2E/DX2 ! ! A12 A(4,5,9) 101.8581 estimate D2E/DX2 ! ! A13 A(7,5,8) 113.8096 estimate D2E/DX2 ! ! A14 A(7,5,9) 100.5856 estimate D2E/DX2 ! ! A15 A(8,5,9) 96.4578 estimate D2E/DX2 ! ! A16 A(5,9,10) 100.5535 estimate D2E/DX2 ! ! A17 A(5,9,11) 96.4382 estimate D2E/DX2 ! ! A18 A(5,9,12) 101.8441 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8242 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.0096 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.8796 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.501 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.1874 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.19 estimate D2E/DX2 ! ! A25 A(1,13,12) 101.8421 estimate D2E/DX2 ! ! A26 A(1,13,15) 100.5724 estimate D2E/DX2 ! ! A27 A(1,13,16) 96.4376 estimate D2E/DX2 ! ! A28 A(12,13,15) 119.0054 estimate D2E/DX2 ! ! A29 A(12,13,16) 118.8746 estimate D2E/DX2 ! ! A30 A(15,13,16) 113.8244 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.764 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.0655 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.78 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.5216 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -68.4636 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 91.2349 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8837 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -59.2194 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 56.539 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.3733 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 56.5236 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 172.282 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 54.9918 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.8887 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -66.3529 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 177.7863 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -35.8425 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 68.4574 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 18.0879 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 164.4591 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -91.2411 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.852 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.3937 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9569 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 59.249 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -56.5054 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -177.8559 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -56.5022 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -172.2566 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 66.3929 estimate D2E/DX2 ! ! D31 D(5,9,12,13) 68.4729 estimate D2E/DX2 ! ! D32 D(5,9,12,14) -91.1998 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 177.7585 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 18.0858 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -35.7985 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 164.5289 estimate D2E/DX2 ! ! D37 D(9,12,13,1) -68.4927 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -177.7984 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 35.7749 estimate D2E/DX2 ! ! D40 D(14,12,13,1) 91.1794 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -18.1262 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -164.553 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978745 -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 --------------------------------------------------------------------- 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 2.121230 7 H 3.378532 4.251486 3.757194 2.130086 1.075999 8 H 2.705873 3.756924 2.556833 2.127300 1.074277 9 C 3.147027 4.036882 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479511 2.456889 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 2.457492 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 3.479573 4.036646 16 H 2.392543 2.546089 3.106552 2.776636 3.447688 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 4.036489 3.448534 2.412294 3.378414 14 H 4.423561 4.042767 2.921664 2.121181 2.437394 15 H 4.042817 5.000199 4.165731 3.378390 4.251488 16 H 2.921393 4.164574 4.023156 2.705371 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127298 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 -0.978746 -1.205050 0.256908 2 1 0 -1.303741 -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 0.002137 -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 -0.002445 1.280046 15 1 0 1.298283 -2.127399 0.198090 16 1 0 0.821114 -1.278649 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904039 4.0336599 2.4716005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563021424 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322365 A.U. after 12 cycles NFock= 12 Conv=0.87D-09 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65468 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50791 -0.50751 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34105 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57358 0.87998 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12130 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40632 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61263 1.62748 1.67682 Alpha virt. eigenvalues -- 1.77712 1.95830 2.00070 2.28237 2.30800 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372984 0.387634 0.397075 0.438574 -0.112791 -0.042382 2 H 0.387634 0.471769 -0.024086 -0.044493 0.003384 -0.002377 3 H 0.397075 -0.024086 0.474346 -0.049674 0.000559 0.002272 4 C 0.438574 -0.044493 -0.049674 5.303671 0.438359 0.407694 5 C -0.112791 0.003384 0.000559 0.438359 5.373143 -0.042385 6 H -0.042382 -0.002377 0.002272 0.407694 -0.042385 0.468733 7 H 0.003385 -0.000062 -0.000042 -0.044493 0.387640 -0.002381 8 H 0.000551 -0.000042 0.001852 -0.049733 0.397077 0.002275 9 C -0.018435 0.000187 0.000460 -0.055781 0.093407 0.000220 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010561 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006374 -0.020994 0.000397 12 C -0.055786 0.001083 -0.006390 -0.052689 -0.055836 0.000010 13 C 0.093228 -0.010524 -0.021005 -0.055807 -0.018453 0.000215 14 H 0.000215 -0.000016 0.000399 0.000011 0.000219 0.000004 15 H -0.010540 -0.000291 -0.000563 0.001081 0.000187 -0.000016 16 H -0.020979 -0.000561 0.000959 -0.006383 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000551 -0.018435 0.000187 0.000460 -0.055786 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006390 4 C -0.044493 -0.049733 -0.055781 0.001083 -0.006374 -0.052689 5 C 0.387640 0.397077 0.093407 -0.010561 -0.020994 -0.055836 6 H -0.002381 0.002275 0.000220 -0.000016 0.000397 0.000010 7 H 0.471809 -0.024090 -0.010543 -0.000292 -0.000563 0.001084 8 H -0.024090 0.474445 -0.020988 -0.000564 0.000958 -0.006381 9 C -0.010543 -0.020988 5.373046 0.387648 0.397080 0.438384 10 H -0.000292 -0.000564 0.387648 0.471735 -0.024067 -0.044484 11 H -0.000563 0.000958 0.397080 -0.024067 0.474353 -0.049721 12 C 0.001084 -0.006381 0.438384 -0.044484 -0.049721 5.303752 13 C 0.000187 0.000460 -0.112861 0.003386 0.000552 0.438539 14 H -0.000016 0.000398 -0.042387 -0.002378 0.002274 0.407690 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049732 13 14 15 16 1 C 0.093228 0.000215 -0.010540 -0.020979 2 H -0.010524 -0.000016 -0.000291 -0.000561 3 H -0.021005 0.000399 -0.000563 0.000959 4 C -0.055807 0.000011 0.001081 -0.006383 5 C -0.018453 0.000219 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000398 -0.000011 -0.000005 9 C -0.112861 -0.042387 0.003386 0.000553 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001855 12 C 0.438539 0.407690 -0.044488 -0.049732 13 C 5.373107 -0.042379 0.387651 0.397079 14 H -0.042379 0.468751 -0.002377 0.002274 15 H 0.387651 -0.002377 0.471738 -0.024069 16 H 0.397079 0.002274 -0.024069 0.474384 Mulliken charges: 1 1 C -0.433379 2 H 0.218408 3 H 0.223853 4 C -0.225045 5 C -0.433415 6 H 0.207339 7 H 0.218388 8 H 0.223799 9 C -0.433377 10 H 0.218438 11 H 0.223848 12 C -0.225034 13 C -0.433374 14 H 0.207317 15 H 0.218418 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017706 5 C 0.008772 9 C 0.008909 12 C -0.017717 13 C 0.008861 Electronic spatial extent (au): = 569.9004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6416 ZZ= -36.8755 XY= 0.0109 XZ= 2.0246 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3229 ZZ= 2.0890 XY= 0.0109 XZ= 2.0246 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= -0.0029 ZZZ= 0.0008 XYY= -0.0002 XXY= -0.0002 XXZ= -0.0038 XZZ= 0.0008 YZZ= 0.0008 YYZ= 0.0022 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6582 YYYY= -308.2375 ZZZZ= -86.5007 XXXY= 0.0738 XXXZ= 13.2282 YYYX= 0.0219 YYYZ= -0.0160 ZZZX= 2.6541 ZZZY= -0.0055 XXYY= -111.4800 XXZZ= -73.4653 YYZZ= -68.8256 XXYZ= -0.0050 YYXZ= 4.0247 ZZXY= 0.0022 N-N= 2.317563021424D+02 E-N=-1.001853194802D+03 KE= 2.312264283316D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000810 0.000054045 -0.000071050 2 1 0.000007767 0.000005140 -0.000002825 3 1 -0.000032378 0.000041316 0.000009115 4 6 -0.000004097 -0.000076251 0.000041810 5 6 -0.000019291 0.000000247 0.000037486 6 1 0.000001208 -0.000009064 0.000001253 7 1 0.000020338 0.000002404 -0.000009452 8 1 0.000033694 -0.000007469 -0.000025741 9 6 -0.000103464 0.000057193 0.000044444 10 1 0.000016387 -0.000002892 -0.000014035 11 1 0.000012896 -0.000000309 -0.000019877 12 6 -0.000003968 -0.000076884 0.000001807 13 6 0.000053870 0.000026103 -0.000004541 14 1 0.000027484 -0.000005761 -0.000014803 15 1 -0.000023741 -0.000004592 -0.000000575 16 1 0.000012484 -0.000003225 0.000026984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103464 RMS 0.000032824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091644 RMS 0.000017751 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071750 RMS(Int)= 0.00014010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979935 -1.205098 0.257226 2 1 0 -1.305197 -2.124174 -0.198056 3 1 0 -0.825297 -1.277437 1.317799 4 6 0 -1.413037 0.001781 -0.277550 5 6 0 -0.975528 1.207428 0.256476 6 1 0 -1.804856 0.002237 -1.279516 7 1 0 -1.298022 2.127306 -0.199150 8 1 0 -0.821842 1.279394 1.317265 9 6 0 0.978884 1.204919 -0.256558 10 1 0 1.303164 2.124087 0.199219 11 1 0 0.825027 1.277160 -1.317239 12 6 0 1.413003 -0.001774 0.277705 13 6 0 0.976756 -1.207375 -0.257289 14 1 0 1.804084 -0.002343 1.279963 15 1 0 1.299743 -2.127400 0.197677 16 1 0 0.822352 -1.278671 -1.318014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074225 1.801412 0.000000 4 C 1.389288 2.130172 2.127669 0.000000 5 C 2.412530 3.378587 2.706201 1.389310 0.000000 6 H 2.121257 2.437383 3.056656 1.075853 2.121213 7 H 3.378517 4.251486 3.757243 2.130078 1.075999 8 H 2.705804 3.756874 2.556833 2.127262 1.074277 9 C 3.147876 4.037735 3.449023 2.677549 2.020628 10 H 4.037249 5.000909 4.165564 3.479834 2.456823 11 H 3.449410 4.166472 4.024047 2.777855 2.392371 12 C 2.678536 3.481313 2.778326 2.880073 2.677256 13 C 2.023208 2.459947 2.394411 2.678354 3.147481 14 H 3.200527 4.044050 2.922489 3.574316 3.199580 15 H 2.459902 2.634830 2.548118 3.481154 4.037498 16 H 2.394793 2.548655 3.108417 2.778325 3.448489 6 7 8 9 10 6 H 0.000000 7 H 2.437210 0.000000 8 H 3.056260 1.801449 0.000000 9 C 3.200327 2.457315 2.392714 0.000000 10 H 4.043352 2.631517 2.545424 1.075993 0.000000 11 H 2.922864 2.545625 3.106895 1.074214 1.801540 12 C 3.574852 3.479947 2.777878 1.389246 2.130143 13 C 3.200855 4.037089 3.449376 2.412294 3.378399 14 H 4.424410 4.043049 2.922281 2.121163 2.437341 15 H 4.044254 5.000838 4.166635 3.378406 4.251488 16 H 2.923085 4.165156 4.023899 2.705441 3.756586 11 12 13 14 15 11 H 0.000000 12 C 2.127260 0.000000 13 C 2.705444 1.389245 0.000000 14 H 3.056328 1.075857 2.121254 0.000000 15 H 3.756508 2.130145 1.075994 2.437534 0.000000 16 H 2.555833 2.127358 1.074272 3.056518 1.801545 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 -0.979909 -1.205107 0.257226 2 1 0 -1.305151 -2.124190 -0.198057 3 1 0 -0.825269 -1.277442 1.317799 4 6 0 -1.413038 0.001762 -0.277550 5 6 0 -0.975555 1.207418 0.256476 6 1 0 -1.804856 0.002209 -1.279516 7 1 0 -1.298069 2.127290 -0.199151 8 1 0 -0.821870 1.279388 1.317265 9 6 0 0.978858 1.204952 -0.256559 10 1 0 1.303118 2.124127 0.199219 11 1 0 0.824999 1.277190 -1.317240 12 6 0 1.413003 -0.001731 0.277705 13 6 0 0.976782 -1.207341 -0.257290 14 1 0 1.804084 -0.002291 1.279963 15 1 0 1.299790 -2.127359 0.197677 16 1 0 0.822379 -1.278641 -1.318014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903205 4.0297489 2.4701561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7133523039 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 -0.000011 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322002 A.U. after 11 cycles NFock= 11 Conv=0.20D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172760 0.000199004 -0.000156304 2 1 0.000067415 0.000004121 -0.000031051 3 1 0.000076560 0.000057270 -0.000016248 4 6 0.000167292 -0.000370730 0.000040199 5 6 0.000224143 0.000139329 0.000066768 6 1 -0.000001142 -0.000019086 0.000002154 7 1 0.000002774 0.000003309 0.000005731 8 1 0.000017387 -0.000003346 -0.000017616 9 6 -0.000346594 0.000196967 0.000015113 10 1 0.000033990 -0.000002026 -0.000029200 11 1 0.000029188 0.000003781 -0.000027999 12 6 -0.000176088 -0.000370928 0.000003409 13 6 0.000227757 0.000170611 0.000080807 14 1 0.000029834 -0.000015786 -0.000015718 15 1 -0.000083467 -0.000005483 0.000027676 16 1 -0.000096289 0.000012994 0.000052279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370928 RMS 0.000128393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299068 RMS 0.000064494 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071750 RMS(Int)= 0.00014009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978631 -1.205099 0.256983 2 1 0 -1.303937 -2.124175 -0.198269 3 1 0 -0.823892 -1.277438 1.317541 4 6 0 -1.411784 0.001780 -0.277752 5 6 0 -0.974224 1.207426 0.256233 6 1 0 -1.803698 0.002235 -1.279682 7 1 0 -1.296762 2.127305 -0.199363 8 1 0 -0.820437 1.279392 1.317007 9 6 0 0.977580 1.204920 -0.256315 10 1 0 1.301904 2.124088 0.199432 11 1 0 0.823622 1.277162 -1.316981 12 6 0 1.411749 -0.001773 0.277907 13 6 0 0.975452 -1.207373 -0.257046 14 1 0 1.802926 -0.002341 1.280129 15 1 0 1.298483 -2.127398 0.197890 16 1 0 0.820947 -1.278670 -1.317756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074225 1.801412 0.000000 4 C 1.389288 2.130172 2.127669 0.000000 5 C 2.412530 3.378587 2.706201 1.389310 0.000000 6 H 2.121257 2.437383 3.056656 1.075853 2.121213 7 H 3.378517 4.251486 3.757243 2.130078 1.075999 8 H 2.705804 3.756874 2.556833 2.127262 1.074277 9 C 3.146177 4.036281 3.447380 2.675270 2.017982 10 H 4.035795 4.999631 4.164079 3.477931 2.454436 11 H 3.447767 4.164987 4.022560 2.775543 2.390004 12 C 2.676257 3.479409 2.776014 2.877692 2.674977 13 C 2.020562 2.457558 2.392043 2.676075 3.145782 14 H 3.198517 4.042330 2.920179 3.572306 3.197572 15 H 2.457514 2.632402 2.545688 3.479250 4.036044 16 H 2.392425 2.546225 3.106491 2.776013 3.446847 6 7 8 9 10 6 H 0.000000 7 H 2.437210 0.000000 8 H 3.056260 1.801449 0.000000 9 C 3.198318 2.454927 2.390346 0.000000 10 H 4.041633 2.629089 2.542993 1.075993 0.000000 11 H 2.920555 2.543195 3.104969 1.074214 1.801540 12 C 3.572842 3.478044 2.775567 1.389246 2.130143 13 C 3.198845 4.035636 3.447733 2.412294 3.378399 14 H 4.422712 4.041330 2.919972 2.121163 2.437341 15 H 4.042534 4.999560 4.165149 3.378406 4.251488 16 H 2.920775 4.163670 4.022412 2.705441 3.756586 11 12 13 14 15 11 H 0.000000 12 C 2.127260 0.000000 13 C 2.705444 1.389245 0.000000 14 H 3.056328 1.075857 2.121254 0.000000 15 H 3.756509 2.130145 1.075994 2.437534 0.000000 16 H 2.555833 2.127358 1.074272 3.056518 1.801545 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 -0.978665 -1.205060 0.256983 2 1 0 -1.303996 -2.124126 -0.198269 3 1 0 -0.823928 -1.277403 1.317541 4 6 0 -1.411784 0.001831 -0.277752 5 6 0 -0.974191 1.207465 0.256233 6 1 0 -1.803698 0.002298 -1.279682 7 1 0 -1.296702 2.127353 -0.199364 8 1 0 -0.820402 1.279428 1.317007 9 6 0 0.977614 1.204905 -0.256315 10 1 0 1.301963 2.124064 0.199432 11 1 0 0.823658 1.277151 -1.316981 12 6 0 1.411749 -0.001800 0.277907 13 6 0 0.975418 -1.207388 -0.257046 14 1 0 1.802926 -0.002380 1.280128 15 1 0 1.298423 -2.127423 0.197890 16 1 0 0.820911 -1.278680 -1.317756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904880 4.0375748 2.4730459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7993038275 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000029 0.000025 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322062 A.U. after 9 cycles NFock= 9 Conv=0.32D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242468 0.000193998 -0.000100361 2 1 0.000025312 0.000005997 -0.000018022 3 1 -0.000016049 0.000045339 0.000000960 4 6 -0.000176808 -0.000370454 0.000043545 5 6 0.000153787 0.000144675 0.000123239 6 1 0.000003435 -0.000019098 0.000000389 7 1 -0.000039827 0.000001521 0.000018932 8 1 -0.000075585 0.000008828 -0.000000322 9 6 -0.000276401 0.000202170 -0.000041291 10 1 0.000076678 -0.000003894 -0.000042432 11 1 0.000122246 0.000015717 -0.000045349 12 6 0.000168036 -0.000371622 0.000000067 13 6 0.000297546 0.000165462 0.000024814 14 1 0.000025198 -0.000015785 -0.000013930 15 1 -0.000041317 -0.000003703 0.000014632 16 1 -0.000003783 0.000000849 0.000035129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371622 RMS 0.000127405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259673 RMS 0.000063797 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 -- first step. ITU= 0 Eigenvalues --- -0.05054 0.00813 0.01516 0.02043 0.02297 Eigenvalues --- 0.02377 0.03458 0.04455 0.05989 0.06169 Eigenvalues --- 0.06175 0.06544 0.07008 0.07076 0.07345 Eigenvalues --- 0.07735 0.07981 0.07990 0.08508 0.09151 Eigenvalues --- 0.09235 0.10831 0.11492 0.14737 0.14762 Eigenvalues --- 0.15113 0.16957 0.22074 0.36482 0.36482 Eigenvalues --- 0.36483 0.36483 0.36500 0.36500 0.36695 Eigenvalues --- 0.36697 0.36702 0.36705 0.43186 0.47118 Eigenvalues --- 0.47446 0.47541 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.60285 -0.59283 0.10648 0.10647 -0.10426 A18 R3 R13 R5 R12 1 -0.10421 0.09998 0.09997 -0.09915 -0.09914 RFO step: Lambda0=3.587113074D-08 Lambda=-2.32434736D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026386 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R2 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R3 2.62540 -0.00009 0.00000 -0.00012 -0.00012 2.62528 R4 3.81865 0.00001 0.00000 -0.00080 -0.00080 3.81785 R5 2.62538 0.00001 0.00000 -0.00004 -0.00004 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R8 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R9 3.81809 -0.00003 0.00000 0.00005 0.00005 3.81814 R10 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R11 2.02997 0.00002 0.00000 0.00005 0.00005 2.03001 R12 2.62526 0.00005 0.00000 0.00006 0.00006 2.62532 R13 2.62532 -0.00004 0.00000 -0.00001 -0.00001 2.62532 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03008 -0.00003 0.00000 -0.00007 -0.00007 2.03001 A1 1.98644 0.00002 0.00000 0.00007 0.00007 1.98651 A2 2.07701 0.00000 0.00000 0.00002 0.00002 2.07703 A3 1.75537 -0.00001 0.00000 -0.00003 -0.00003 1.75534 A4 2.07526 -0.00003 0.00000 -0.00051 -0.00051 2.07475 A5 1.68276 0.00001 0.00000 0.00036 0.00037 1.68312 A6 1.77728 0.00003 0.00000 0.00041 0.00041 1.77768 A7 2.10335 -0.00001 0.00000 -0.00019 -0.00019 2.10316 A8 2.06275 0.00000 0.00000 0.00002 0.00002 2.06277 A9 2.06275 0.00001 0.00000 0.00011 0.00011 2.06287 A10 2.07690 0.00000 0.00000 0.00010 0.00010 2.07700 A11 2.07466 0.00001 0.00000 0.00011 0.00011 2.07477 A12 1.77776 0.00000 0.00000 -0.00010 -0.00010 1.77765 A13 1.98635 0.00001 0.00000 0.00012 0.00012 1.98648 A14 1.75555 -0.00002 0.00000 -0.00017 -0.00017 1.75538 A15 1.68351 -0.00002 0.00000 -0.00033 -0.00033 1.68318 A16 1.75499 0.00001 0.00000 0.00021 0.00021 1.75520 A17 1.68316 0.00001 0.00000 0.00002 0.00002 1.68318 A18 1.77752 0.00000 0.00000 0.00009 0.00009 1.77760 A19 1.98661 0.00000 0.00000 -0.00007 -0.00007 1.98654 A20 2.07711 0.00000 0.00000 -0.00002 -0.00002 2.07709 A21 2.07484 0.00000 0.00000 -0.00009 -0.00009 2.07475 A22 2.10314 0.00000 0.00000 -0.00005 -0.00005 2.10309 A23 2.06276 0.00000 0.00000 0.00006 0.00006 2.06282 A24 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A25 1.77748 -0.00001 0.00000 0.00016 0.00016 1.77764 A26 1.75532 0.00001 0.00000 -0.00005 -0.00005 1.75527 A27 1.68315 -0.00001 0.00000 0.00009 0.00009 1.68324 A28 2.07704 0.00000 0.00000 0.00007 0.00007 2.07710 A29 2.07475 0.00001 0.00000 -0.00009 -0.00009 2.07467 A30 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 D1 -3.10257 0.00000 0.00000 -0.00012 -0.00012 -3.10269 D2 -0.31530 0.00000 0.00000 -0.00027 -0.00027 -0.31557 D3 0.62448 0.00003 0.00000 0.00063 0.00063 0.62511 D4 -2.87144 0.00002 0.00000 0.00048 0.00048 -2.87096 D5 -1.19491 0.00001 0.00000 0.00012 0.00012 -1.19479 D6 1.59235 0.00000 0.00000 -0.00003 -0.00003 1.59232 D7 3.10466 0.00000 0.00000 -0.00006 -0.00006 3.10459 D8 -1.03357 0.00001 0.00000 0.00005 0.00005 -1.03352 D9 0.98679 0.00000 0.00000 -0.00004 -0.00004 0.98675 D10 -1.15843 0.00002 0.00000 0.00010 0.00010 -1.15833 D11 0.98652 0.00002 0.00000 0.00021 0.00021 0.98673 D12 3.00689 0.00002 0.00000 0.00012 0.00012 3.00701 D13 0.95979 0.00000 0.00000 -0.00022 -0.00022 0.95957 D14 3.10474 0.00000 0.00000 -0.00011 -0.00011 3.10463 D15 -1.15808 0.00000 0.00000 -0.00020 -0.00020 -1.15828 D16 3.10296 -0.00002 0.00000 -0.00032 -0.00032 3.10264 D17 -0.62557 0.00002 0.00000 0.00033 0.00033 -0.62524 D18 1.19481 0.00000 0.00000 -0.00009 -0.00009 1.19472 D19 0.31569 -0.00001 0.00000 -0.00015 -0.00015 0.31554 D20 2.87035 0.00003 0.00000 0.00050 0.00050 2.87085 D21 -1.59246 0.00001 0.00000 0.00008 0.00008 -1.59238 D22 -3.10410 0.00000 0.00000 -0.00035 -0.00035 -3.10445 D23 1.15879 0.00000 0.00000 -0.00033 -0.00033 1.15846 D24 -0.95918 0.00000 0.00000 -0.00026 -0.00026 -0.95944 D25 1.03409 0.00000 0.00000 -0.00036 -0.00036 1.03373 D26 -0.98620 0.00000 0.00000 -0.00034 -0.00034 -0.98654 D27 -3.10417 0.00000 0.00000 -0.00027 -0.00027 -3.10444 D28 -0.98615 0.00000 0.00000 -0.00037 -0.00037 -0.98652 D29 -3.00644 0.00000 0.00000 -0.00034 -0.00034 -3.00679 D30 1.15877 0.00000 0.00000 -0.00028 -0.00028 1.15850 D31 1.19508 0.00000 0.00000 -0.00019 -0.00019 1.19488 D32 -1.59174 0.00000 0.00000 -0.00029 -0.00029 -1.59203 D33 3.10247 0.00001 0.00000 0.00011 0.00011 3.10258 D34 0.31566 0.00001 0.00000 0.00001 0.00001 0.31567 D35 -0.62480 -0.00001 0.00000 -0.00024 -0.00024 -0.62504 D36 2.87157 -0.00001 0.00000 -0.00033 -0.00033 2.87124 D37 -1.19542 0.00003 0.00000 0.00046 0.00046 -1.19496 D38 -3.10317 0.00003 0.00000 0.00039 0.00039 -3.10278 D39 0.62439 0.00001 0.00000 0.00064 0.00064 0.62503 D40 1.59138 0.00003 0.00000 0.00056 0.00056 1.59195 D41 -0.31636 0.00002 0.00000 0.00049 0.00049 -0.31587 D42 -2.87199 0.00001 0.00000 0.00074 0.00074 -2.87125 Item Value Threshold Converged? Maximum Force 0.000092 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000802 0.000060 NO RMS Displacement 0.000264 0.000040 NO Predicted change in Energy=-9.823040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978519 -1.204943 0.256624 2 1 0 -1.303434 -2.124099 -0.198730 3 1 0 -0.824420 -1.277034 1.317297 4 6 0 -1.412494 0.001751 -0.277735 5 6 0 -0.975577 1.207378 0.256718 6 1 0 -1.804341 0.002211 -1.279688 7 1 0 -1.298233 2.127340 -0.198626 8 1 0 -0.821408 1.279084 1.317422 9 6 0 0.978592 1.204941 -0.256628 10 1 0 1.303358 2.124107 0.198796 11 1 0 0.824608 1.277025 -1.317326 12 6 0 1.412421 -0.001799 0.277808 13 6 0 0.975478 -1.207342 -0.256780 14 1 0 1.803929 -0.002362 1.279894 15 1 0 1.298015 -2.127413 0.198405 16 1 0 0.821323 -1.278806 -1.317491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074230 1.801474 0.000000 4 C 1.389239 2.130111 2.127263 0.000000 5 C 2.412323 3.378411 2.705545 1.389270 0.000000 6 H 2.121192 2.437329 3.056312 1.075850 2.121278 7 H 3.378398 4.251442 3.756631 2.130127 1.075999 8 H 2.705617 3.756690 2.556119 2.127319 1.074245 9 C 3.146625 4.036520 3.447940 2.676827 2.020472 10 H 4.036444 5.000064 4.164882 3.479559 2.457090 11 H 3.448007 4.165029 4.022903 2.776995 2.392307 12 C 2.676677 3.479528 2.776728 2.879025 2.676767 13 C 2.020321 2.457082 2.392114 2.676707 3.146612 14 H 3.199266 4.042747 2.921371 3.573738 3.199377 15 H 2.457021 2.631590 2.545545 3.479499 4.036515 16 H 2.392222 2.545730 3.106539 2.776844 3.447911 6 7 8 9 10 6 H 0.000000 7 H 2.437419 0.000000 8 H 3.056394 1.801472 0.000000 9 C 3.199676 2.457258 2.392307 0.000000 10 H 4.043037 2.631774 2.545588 1.075988 0.000000 11 H 2.921976 2.545777 3.106650 1.074238 1.801492 12 C 3.573985 3.479635 2.776949 1.389262 2.130167 13 C 3.199493 4.036490 3.448076 2.412285 3.378403 14 H 4.423923 4.042903 2.921627 2.121241 2.437460 15 H 4.042855 5.000106 4.165138 3.378412 4.251523 16 H 2.921737 4.164878 4.022951 2.705395 3.756501 11 12 13 14 15 11 H 0.000000 12 C 2.127291 0.000000 13 C 2.705476 1.389258 0.000000 14 H 3.056379 1.075851 2.121244 0.000000 15 H 3.756562 2.130171 1.075990 2.437500 0.000000 16 H 2.555833 2.127234 1.074234 3.056343 1.801475 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 -0.977015 -1.206141 0.256624 2 1 0 -1.300802 -2.125695 -0.198730 3 1 0 -0.822828 -1.278043 1.317297 4 6 0 -1.412469 0.000020 -0.277735 5 6 0 -0.977031 1.206181 0.256718 6 1 0 -1.804317 -0.000001 -1.279688 7 1 0 -1.300815 2.125747 -0.198625 8 1 0 -0.822950 1.278076 1.317422 9 6 0 0.977140 1.206141 -0.256628 10 1 0 1.300779 2.125704 0.198796 11 1 0 0.823068 1.278036 -1.317326 12 6 0 1.412448 -0.000066 0.277808 13 6 0 0.976984 -1.206144 -0.256780 14 1 0 1.803957 -0.000149 1.279894 15 1 0 1.300649 -2.125819 0.198406 16 1 0 0.822917 -1.277797 -1.317491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908267 4.0338274 2.4717373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7623825027 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000004 -0.000638 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322469 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010128 -0.000035883 0.000012630 2 1 0.000002430 -0.000002257 0.000002701 3 1 -0.000002569 -0.000002242 0.000008974 4 6 0.000001095 0.000033954 -0.000014340 5 6 -0.000029398 0.000000801 -0.000004512 6 1 0.000002049 0.000008219 -0.000001113 7 1 0.000009043 0.000000132 0.000001041 8 1 0.000007736 -0.000005104 -0.000004550 9 6 0.000002143 0.000000769 0.000007773 10 1 0.000003650 0.000002091 -0.000001472 11 1 -0.000001066 0.000000795 -0.000001171 12 6 -0.000010423 0.000022837 0.000012497 13 6 -0.000003745 -0.000017502 -0.000010354 14 1 0.000009463 0.000000034 -0.000003713 15 1 -0.000000222 -0.000000729 0.000002184 16 1 -0.000000315 -0.000005914 -0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035883 RMS 0.000010856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045287 RMS 0.000006453 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05362 0.00714 0.01520 0.02037 0.02196 Eigenvalues --- 0.02406 0.03439 0.04421 0.05929 0.06069 Eigenvalues --- 0.06194 0.06551 0.06972 0.07104 0.07363 Eigenvalues --- 0.07742 0.07935 0.08003 0.08510 0.09141 Eigenvalues --- 0.09231 0.10831 0.11460 0.14732 0.14786 Eigenvalues --- 0.15126 0.16990 0.22066 0.36482 0.36483 Eigenvalues --- 0.36483 0.36485 0.36500 0.36500 0.36684 Eigenvalues --- 0.36698 0.36703 0.36725 0.43223 0.47310 Eigenvalues --- 0.47452 0.47775 Eigenvectors required to have negative eigenvalues: R4 R9 R3 A25 A6 1 0.59457 -0.59151 -0.11219 -0.10697 -0.10663 R13 A12 D42 D2 D16 1 -0.10639 0.10596 -0.10258 0.10055 0.10023 RFO step: Lambda0=2.824131082D-09 Lambda=-2.10374452D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010953 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 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R3 2.62528 0.00005 0.00000 0.00008 0.00008 2.62536 R4 3.81785 0.00000 0.00000 0.00026 0.00026 3.81811 R5 2.62534 -0.00001 0.00000 0.00001 0.00001 2.62535 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81814 0.00000 0.00000 -0.00013 -0.00013 3.81801 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.62532 0.00000 0.00000 0.00003 0.00003 2.62535 R13 2.62532 0.00002 0.00000 0.00003 0.00003 2.62535 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 A1 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A2 2.07703 0.00001 0.00000 0.00005 0.00005 2.07708 A3 1.75534 0.00000 0.00000 -0.00003 -0.00003 1.75531 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A5 1.68312 0.00001 0.00000 0.00001 0.00001 1.68313 A6 1.77768 -0.00001 0.00000 -0.00006 -0.00006 1.77763 A7 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A8 2.06277 0.00001 0.00000 0.00007 0.00007 2.06284 A9 2.06287 -0.00001 0.00000 -0.00006 -0.00006 2.06281 A10 2.07700 0.00000 0.00000 0.00009 0.00009 2.07709 A11 2.07477 0.00000 0.00000 -0.00004 -0.00004 2.07474 A12 1.77765 0.00000 0.00000 -0.00004 -0.00004 1.77762 A13 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A14 1.75538 -0.00001 0.00000 -0.00008 -0.00008 1.75530 A15 1.68318 0.00000 0.00000 -0.00003 -0.00003 1.68314 A16 1.75520 0.00000 0.00000 0.00006 0.00006 1.75526 A17 1.68318 0.00000 0.00000 0.00001 0.00001 1.68319 A18 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A19 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A20 2.07709 0.00000 0.00000 0.00001 0.00001 2.07710 A21 2.07475 0.00000 0.00000 -0.00003 -0.00003 2.07472 A22 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A23 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A24 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A25 1.77764 0.00000 0.00000 -0.00004 -0.00004 1.77761 A26 1.75527 0.00000 0.00000 0.00000 0.00000 1.75527 A27 1.68324 0.00000 0.00000 -0.00007 -0.00007 1.68318 A28 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A29 2.07467 0.00000 0.00000 0.00007 0.00007 2.07473 A30 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D2 -0.31557 0.00000 0.00000 0.00005 0.00005 -0.31553 D3 0.62511 0.00000 0.00000 -0.00007 -0.00007 0.62504 D4 -2.87096 0.00000 0.00000 -0.00003 -0.00003 -2.87099 D5 -1.19479 -0.00001 0.00000 -0.00004 -0.00004 -1.19484 D6 1.59232 -0.00001 0.00000 0.00000 0.00000 1.59232 D7 3.10459 0.00000 0.00000 -0.00009 -0.00009 3.10450 D8 -1.03352 0.00000 0.00000 -0.00011 -0.00011 -1.03363 D9 0.98675 0.00000 0.00000 -0.00013 -0.00013 0.98662 D10 -1.15833 0.00000 0.00000 -0.00010 -0.00010 -1.15844 D11 0.98673 0.00000 0.00000 -0.00012 -0.00012 0.98661 D12 3.00701 0.00000 0.00000 -0.00015 -0.00015 3.00686 D13 0.95957 0.00000 0.00000 -0.00012 -0.00012 0.95945 D14 3.10463 0.00000 0.00000 -0.00013 -0.00013 3.10450 D15 -1.15828 0.00000 0.00000 -0.00016 -0.00016 -1.15843 D16 3.10264 0.00000 0.00000 0.00007 0.00007 3.10271 D17 -0.62524 0.00001 0.00000 0.00024 0.00024 -0.62500 D18 1.19472 0.00000 0.00000 0.00016 0.00016 1.19488 D19 0.31554 -0.00001 0.00000 0.00000 0.00000 0.31554 D20 2.87085 0.00000 0.00000 0.00017 0.00017 2.87102 D21 -1.59238 0.00000 0.00000 0.00009 0.00009 -1.59228 D22 -3.10445 0.00000 0.00000 -0.00014 -0.00014 -3.10459 D23 1.15846 0.00000 0.00000 -0.00013 -0.00013 1.15833 D24 -0.95944 0.00000 0.00000 -0.00010 -0.00010 -0.95954 D25 1.03373 0.00000 0.00000 -0.00019 -0.00019 1.03354 D26 -0.98654 0.00000 0.00000 -0.00018 -0.00018 -0.98672 D27 -3.10444 0.00000 0.00000 -0.00015 -0.00015 -3.10459 D28 -0.98652 0.00000 0.00000 -0.00020 -0.00020 -0.98671 D29 -3.00679 0.00000 0.00000 -0.00019 -0.00019 -3.00697 D30 1.15850 0.00000 0.00000 -0.00016 -0.00016 1.15834 D31 1.19488 0.00000 0.00000 0.00005 0.00005 1.19493 D32 -1.59203 -0.00001 0.00000 -0.00016 -0.00016 -1.59219 D33 3.10258 0.00000 0.00000 0.00014 0.00014 3.10272 D34 0.31567 0.00000 0.00000 -0.00007 -0.00007 0.31560 D35 -0.62504 0.00000 0.00000 0.00004 0.00004 -0.62500 D36 2.87124 0.00000 0.00000 -0.00017 -0.00017 2.87106 D37 -1.19496 0.00000 0.00000 0.00008 0.00008 -1.19488 D38 -3.10278 0.00000 0.00000 0.00011 0.00011 -3.10267 D39 0.62503 0.00000 0.00000 0.00001 0.00001 0.62503 D40 1.59195 0.00000 0.00000 0.00029 0.00029 1.59224 D41 -0.31587 0.00000 0.00000 0.00033 0.00033 -0.31555 D42 -2.87125 0.00000 0.00000 0.00022 0.00022 -2.87103 Item Value Threshold Converged? Maximum Force 0.000045 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000312 0.000060 NO RMS Displacement 0.000110 0.000040 NO Predicted change in Energy=-9.106653D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978611 -1.204981 0.256596 2 1 0 -1.303471 -2.124137 -0.198795 3 1 0 -0.824578 -1.277098 1.317290 4 6 0 -1.412488 0.001785 -0.277787 5 6 0 -0.975586 1.207384 0.256760 6 1 0 -1.804263 0.002363 -1.279769 7 1 0 -1.298154 2.127419 -0.198487 8 1 0 -0.821342 1.278946 1.317457 9 6 0 0.978496 1.204970 -0.256641 10 1 0 1.303320 2.124163 0.198695 11 1 0 0.824482 1.277001 -1.317341 12 6 0 1.412394 -0.001759 0.277802 13 6 0 0.975548 -1.207376 -0.256739 14 1 0 1.804090 -0.002271 1.279814 15 1 0 1.298081 -2.127398 0.198553 16 1 0 0.821381 -1.278971 -1.317450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074244 1.801479 0.000000 4 C 1.389280 2.130181 2.127311 0.000000 5 C 2.412367 3.378472 2.705583 1.389277 0.000000 6 H 2.121272 2.437478 3.056390 1.075851 2.121250 7 H 3.378476 4.251560 3.756673 2.130183 1.075994 8 H 2.705560 3.756653 2.556046 2.127298 1.074240 9 C 3.146672 4.036542 3.448043 2.676734 2.020402 10 H 4.036553 5.000142 4.165067 3.479531 2.457086 11 H 3.447993 4.164981 4.022947 2.776848 2.392256 12 C 2.676770 3.479591 2.776882 2.879002 2.676737 13 C 2.020459 2.457180 2.392255 2.676795 3.146692 14 H 3.199518 4.042962 2.921727 3.573866 3.199454 15 H 2.457143 2.631724 2.545637 3.479584 4.036548 16 H 2.392293 2.545720 3.106613 2.776942 3.448070 6 7 8 9 10 6 H 0.000000 7 H 2.437454 0.000000 8 H 3.056367 1.801483 0.000000 9 C 3.199500 2.457119 2.392211 0.000000 10 H 4.042891 2.631621 2.545625 1.075992 0.000000 11 H 2.921714 2.545709 3.106590 1.074241 1.801482 12 C 3.573923 3.479557 2.776808 1.389277 2.130188 13 C 3.199595 4.036579 3.448000 2.412347 3.378463 14 H 4.423991 4.042879 2.921614 2.121256 2.437481 15 H 4.043001 5.000155 4.164982 3.378462 4.251564 16 H 2.921856 4.165093 4.022961 2.705543 3.756632 11 12 13 14 15 11 H 0.000000 12 C 2.127286 0.000000 13 C 2.705517 1.389274 0.000000 14 H 3.056367 1.075851 2.121264 0.000000 15 H 3.756615 2.130185 1.075992 2.437485 0.000000 16 H 2.555973 2.127298 1.074244 3.056381 1.801482 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 -0.976952 -1.206296 0.256598 2 1 0 -1.300579 -2.125887 -0.198793 3 1 0 -0.822823 -1.278206 1.317292 4 6 0 -1.412447 -0.000112 -0.277785 5 6 0 -0.977163 1.206071 0.256762 6 1 0 -1.804222 -0.000060 -1.279767 7 1 0 -1.300964 2.125673 -0.198485 8 1 0 -0.823014 1.277840 1.317459 9 6 0 0.976921 1.206278 -0.256639 10 1 0 1.300512 2.125906 0.198697 11 1 0 0.822811 1.278102 -1.317339 12 6 0 1.412437 0.000132 0.277804 13 6 0 0.977208 -1.206070 -0.256737 14 1 0 1.804134 0.000146 1.279816 15 1 0 1.300976 -2.125658 0.198555 16 1 0 0.823137 -1.277872 -1.317448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906526 4.0337900 2.4716784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7598243475 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000004 -0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322477 A.U. after 10 cycles NFock= 10 Conv=0.19D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006844 0.000014013 -0.000001487 2 1 0.000001046 0.000002141 -0.000001605 3 1 0.000000383 0.000001608 -0.000002671 4 6 -0.000001724 -0.000008362 0.000003977 5 6 0.000006579 -0.000006182 0.000000162 6 1 0.000001852 -0.000002559 -0.000000016 7 1 -0.000000751 -0.000002815 -0.000000287 8 1 -0.000002254 0.000000878 0.000000948 9 6 -0.000003943 -0.000004488 -0.000001741 10 1 0.000002334 -0.000001870 0.000001117 11 1 -0.000000252 0.000001835 -0.000000023 12 6 0.000001559 -0.000005164 -0.000001209 13 6 0.000002990 0.000010048 -0.000001236 14 1 -0.000000140 -0.000001152 -0.000000611 15 1 0.000001308 0.000001785 0.000001534 16 1 -0.000002142 0.000000284 0.000003148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014013 RMS 0.000003755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017561 RMS 0.000002789 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05505 0.00633 0.01540 0.01881 0.02211 Eigenvalues --- 0.02423 0.03433 0.04433 0.05917 0.06091 Eigenvalues --- 0.06196 0.06555 0.06982 0.07103 0.07374 Eigenvalues --- 0.07749 0.07937 0.08003 0.08511 0.09149 Eigenvalues --- 0.09228 0.10834 0.11393 0.14732 0.14899 Eigenvalues --- 0.15198 0.16988 0.22062 0.36480 0.36482 Eigenvalues --- 0.36483 0.36485 0.36500 0.36500 0.36688 Eigenvalues --- 0.36698 0.36703 0.36738 0.43224 0.47308 Eigenvalues --- 0.47449 0.48148 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R13 A6 1 0.59837 -0.59044 -0.11564 -0.10862 -0.10484 D16 A25 A12 D19 D41 1 0.10385 -0.10364 0.10225 0.10207 0.10182 RFO step: Lambda0=4.649985917D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62533 R4 3.81811 0.00000 0.00000 -0.00007 -0.00007 3.81805 R5 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62533 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81801 0.00000 0.00000 0.00006 0.00006 3.81806 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62533 R13 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A3 1.75531 0.00000 0.00000 -0.00001 -0.00001 1.75529 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A5 1.68313 0.00000 0.00000 0.00002 0.00002 1.68315 A6 1.77763 0.00000 0.00000 0.00001 0.00001 1.77764 A7 2.10316 0.00000 0.00000 -0.00003 -0.00003 2.10313 A8 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06284 A9 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A10 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07708 A11 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98652 A14 1.75530 0.00000 0.00000 0.00000 0.00000 1.75529 A15 1.68314 0.00000 0.00000 0.00001 0.00001 1.68315 A16 1.75526 0.00000 0.00000 0.00002 0.00002 1.75528 A17 1.68319 0.00000 0.00000 -0.00002 -0.00002 1.68317 A18 1.77762 0.00000 0.00000 -0.00001 -0.00001 1.77761 A19 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A20 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07708 A21 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A22 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A23 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A24 2.06284 0.00000 0.00000 0.00000 0.00000 2.06283 A25 1.77761 0.00000 0.00000 0.00003 0.00003 1.77763 A26 1.75527 0.00000 0.00000 0.00001 0.00001 1.75527 A27 1.68318 0.00000 0.00000 -0.00001 -0.00001 1.68317 A28 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A29 2.07473 0.00000 0.00000 0.00001 0.00001 2.07475 A30 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D2 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31555 D3 0.62504 0.00000 0.00000 0.00002 0.00002 0.62506 D4 -2.87099 0.00000 0.00000 -0.00002 -0.00002 -2.87100 D5 -1.19484 0.00000 0.00000 -0.00001 -0.00001 -1.19485 D6 1.59232 0.00000 0.00000 -0.00004 -0.00004 1.59228 D7 3.10450 0.00000 0.00000 0.00000 0.00000 3.10450 D8 -1.03363 0.00000 0.00000 -0.00002 -0.00002 -1.03365 D9 0.98662 0.00000 0.00000 -0.00002 -0.00002 0.98660 D10 -1.15844 0.00000 0.00000 0.00001 0.00001 -1.15843 D11 0.98661 0.00000 0.00000 -0.00001 -0.00001 0.98660 D12 3.00686 0.00000 0.00000 0.00000 0.00000 3.00686 D13 0.95945 0.00000 0.00000 0.00002 0.00002 0.95947 D14 3.10450 0.00000 0.00000 0.00000 0.00000 3.10450 D15 -1.15843 0.00000 0.00000 0.00000 0.00000 -1.15843 D16 3.10271 0.00000 0.00000 -0.00001 -0.00001 3.10270 D17 -0.62500 0.00000 0.00000 -0.00001 -0.00001 -0.62501 D18 1.19488 0.00000 0.00000 0.00000 0.00000 1.19488 D19 0.31554 0.00000 0.00000 0.00003 0.00003 0.31557 D20 2.87102 0.00000 0.00000 0.00003 0.00003 2.87105 D21 -1.59228 0.00000 0.00000 0.00004 0.00004 -1.59224 D22 -3.10459 0.00000 0.00000 0.00001 0.00001 -3.10459 D23 1.15833 0.00000 0.00000 0.00000 0.00000 1.15834 D24 -0.95954 0.00000 0.00000 -0.00001 -0.00001 -0.95955 D25 1.03354 0.00000 0.00000 0.00002 0.00002 1.03356 D26 -0.98672 0.00000 0.00000 0.00002 0.00002 -0.98670 D27 -3.10459 0.00000 0.00000 0.00001 0.00001 -3.10458 D28 -0.98671 0.00000 0.00000 0.00002 0.00002 -0.98670 D29 -3.00697 0.00000 0.00000 0.00001 0.00001 -3.00696 D30 1.15834 0.00000 0.00000 0.00000 0.00000 1.15834 D31 1.19493 0.00000 0.00000 -0.00004 -0.00004 1.19490 D32 -1.59219 0.00000 0.00000 -0.00003 -0.00003 -1.59222 D33 3.10272 0.00000 0.00000 -0.00002 -0.00002 3.10270 D34 0.31560 0.00000 0.00000 -0.00002 -0.00002 0.31558 D35 -0.62500 0.00000 0.00000 -0.00002 -0.00002 -0.62502 D36 2.87106 0.00000 0.00000 -0.00001 -0.00001 2.87105 D37 -1.19488 0.00000 0.00000 0.00002 0.00002 -1.19486 D38 -3.10267 0.00000 0.00000 0.00000 0.00000 -3.10266 D39 0.62503 0.00000 0.00000 0.00003 0.00003 0.62506 D40 1.59224 0.00000 0.00000 0.00001 0.00001 1.59225 D41 -0.31555 0.00000 0.00000 0.00000 0.00000 -0.31555 D42 -2.87103 0.00000 0.00000 0.00002 0.00002 -2.87101 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-9.626733D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978601 -1.204961 0.256595 2 1 0 -1.303450 -2.124116 -0.198803 3 1 0 -0.824585 -1.277069 1.317290 4 6 0 -1.412495 0.001781 -0.277794 5 6 0 -0.975601 1.207364 0.256765 6 1 0 -1.804239 0.002341 -1.279787 7 1 0 -1.298170 2.127394 -0.198484 8 1 0 -0.821366 1.278923 1.317464 9 6 0 0.978511 1.204963 -0.256642 10 1 0 1.303353 2.124144 0.198705 11 1 0 0.824477 1.277012 -1.317338 12 6 0 1.412406 -0.001757 0.277794 13 6 0 0.975522 -1.207360 -0.256734 14 1 0 1.804129 -0.002280 1.279795 15 1 0 1.298066 -2.127371 0.198571 16 1 0 0.821343 -1.278967 -1.317439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801481 0.000000 4 C 1.389267 2.130157 2.127296 0.000000 5 C 2.412327 3.378429 2.705536 1.389266 0.000000 6 H 2.121256 2.437445 3.056373 1.075850 2.121253 7 H 3.378433 4.251513 3.756623 2.130162 1.075991 8 H 2.705522 3.756613 2.555994 2.127293 1.074240 9 C 3.146655 4.036515 3.448028 2.676753 2.020432 10 H 4.036535 5.000115 4.165045 3.479556 2.457130 11 H 3.447978 4.164957 4.022934 2.776853 2.392265 12 C 2.676764 3.479572 2.776886 2.879020 2.676750 13 C 2.020423 2.457134 2.392236 2.676769 3.146657 14 H 3.199526 4.042955 2.921751 3.573902 3.199488 15 H 2.457117 2.631692 2.545622 3.479563 4.036509 16 H 2.392250 2.545656 3.106586 2.776907 3.448038 6 7 8 9 10 6 H 0.000000 7 H 2.437452 0.000000 8 H 3.056373 1.801484 0.000000 9 C 3.199503 2.457140 2.392246 0.000000 10 H 4.042909 2.631671 2.545674 1.075991 0.000000 11 H 2.921703 2.545705 3.106604 1.074241 1.801483 12 C 3.573916 3.479561 2.776831 1.389266 2.130165 13 C 3.199544 4.036539 3.447971 2.412325 3.378434 14 H 4.424003 4.042904 2.921665 2.121254 2.437460 15 H 4.042959 5.000112 4.164943 3.378429 4.251518 16 H 2.921789 4.165056 4.022935 2.705532 3.756620 11 12 13 14 15 11 H 0.000000 12 C 2.127289 0.000000 13 C 2.705513 1.389268 0.000000 14 H 3.056372 1.075850 2.121256 0.000000 15 H 3.756606 2.130160 1.075992 2.437449 0.000000 16 H 2.555982 2.127296 1.074241 3.056374 1.801482 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 -0.977058 -1.206182 0.256598 2 1 0 -1.300763 -2.125740 -0.198800 3 1 0 -0.822952 -1.278098 1.317292 4 6 0 -1.412453 0.000020 -0.277791 5 6 0 -0.977059 1.206145 0.256768 6 1 0 -1.804197 0.000092 -1.279784 7 1 0 -1.300772 2.125773 -0.198481 8 1 0 -0.822913 1.277896 1.317467 9 6 0 0.977055 1.206175 -0.256640 10 1 0 1.300753 2.125760 0.198707 11 1 0 0.822931 1.278033 -1.317336 12 6 0 1.412450 -0.000004 0.277797 13 6 0 0.977066 -1.206149 -0.256731 14 1 0 1.804174 -0.000039 1.279798 15 1 0 1.300756 -2.125758 0.198573 16 1 0 0.822977 -1.277949 -1.317436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907495 4.0337724 2.4716998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608193017 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322477 A.U. after 9 cycles NFock= 9 Conv=0.35D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000139 -0.000003318 0.000000516 2 1 0.000000547 -0.000000990 0.000000322 3 1 -0.000000271 0.000000345 -0.000000123 4 6 0.000000624 0.000001649 0.000000410 5 6 -0.000001042 0.000001286 -0.000000254 6 1 0.000000446 -0.000000207 -0.000000043 7 1 0.000000449 0.000000902 -0.000000245 8 1 -0.000000575 0.000000464 -0.000000116 9 6 0.000002019 0.000001775 -0.000000728 10 1 0.000000008 0.000000451 0.000000404 11 1 -0.000000770 0.000000674 0.000000669 12 6 -0.000000699 0.000000765 -0.000000389 13 6 -0.000000877 -0.000003196 -0.000000153 14 1 -0.000000377 -0.000000033 -0.000000135 15 1 0.000000741 -0.000000864 -0.000000556 16 1 -0.000000362 0.000000297 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003784 RMS 0.000000801 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06768 0.00785 0.01166 0.01645 0.02219 Eigenvalues --- 0.02329 0.03434 0.04420 0.05898 0.06060 Eigenvalues --- 0.06182 0.06562 0.06970 0.07100 0.07506 Eigenvalues --- 0.07737 0.07936 0.07996 0.08562 0.09154 Eigenvalues --- 0.09231 0.10752 0.10846 0.14730 0.15080 Eigenvalues --- 0.16284 0.16992 0.22068 0.36475 0.36483 Eigenvalues --- 0.36483 0.36498 0.36500 0.36534 0.36686 Eigenvalues --- 0.36698 0.36698 0.36733 0.43237 0.47319 Eigenvalues --- 0.47456 0.49840 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R13 D2 1 -0.60572 0.56794 0.13275 0.12324 -0.11958 A5 D16 A25 D6 D34 1 0.10903 -0.10730 0.10563 -0.10521 -0.10499 RFO step: Lambda0=3.461493592D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R4 3.81805 0.00000 0.00000 0.00002 0.00002 3.81807 R5 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81806 0.00000 0.00000 -0.00002 -0.00002 3.81804 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R13 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75529 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A5 1.68315 0.00000 0.00000 0.00000 0.00000 1.68316 A6 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77762 A7 2.10313 0.00000 0.00000 0.00001 0.00001 2.10315 A8 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06282 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77762 0.00000 0.00000 0.00001 0.00001 1.77762 A13 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A14 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A15 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A16 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A17 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68317 A18 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A19 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A20 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 A21 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A22 2.10313 0.00000 0.00000 0.00002 0.00002 2.10315 A23 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A24 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A25 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77762 A26 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A27 1.68317 0.00000 0.00000 0.00000 0.00000 1.68316 A28 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A29 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D2 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31557 D3 0.62506 0.00000 0.00000 -0.00002 -0.00002 0.62504 D4 -2.87100 0.00000 0.00000 -0.00003 -0.00003 -2.87104 D5 -1.19485 0.00000 0.00000 -0.00001 -0.00001 -1.19486 D6 1.59228 0.00000 0.00000 -0.00003 -0.00003 1.59225 D7 3.10450 0.00000 0.00000 0.00001 0.00001 3.10451 D8 -1.03365 0.00000 0.00000 0.00002 0.00002 -1.03364 D9 0.98660 0.00000 0.00000 0.00002 0.00002 0.98662 D10 -1.15843 0.00000 0.00000 0.00001 0.00001 -1.15841 D11 0.98660 0.00000 0.00000 0.00002 0.00002 0.98662 D12 3.00686 0.00000 0.00000 0.00002 0.00002 3.00688 D13 0.95947 0.00000 0.00000 0.00001 0.00001 0.95948 D14 3.10450 0.00000 0.00000 0.00002 0.00002 3.10451 D15 -1.15843 0.00000 0.00000 0.00002 0.00002 -1.15841 D16 3.10270 0.00000 0.00000 -0.00001 -0.00001 3.10269 D17 -0.62501 0.00000 0.00000 -0.00002 -0.00002 -0.62503 D18 1.19488 0.00000 0.00000 0.00000 0.00000 1.19488 D19 0.31557 0.00000 0.00000 0.00001 0.00001 0.31558 D20 2.87105 0.00000 0.00000 0.00000 0.00000 2.87105 D21 -1.59224 0.00000 0.00000 0.00001 0.00001 -1.59223 D22 -3.10459 0.00000 0.00000 0.00004 0.00004 -3.10454 D23 1.15834 0.00000 0.00000 0.00005 0.00005 1.15838 D24 -0.95955 0.00000 0.00000 0.00004 0.00004 -0.95951 D25 1.03356 0.00000 0.00000 0.00004 0.00004 1.03361 D26 -0.98670 0.00000 0.00000 0.00005 0.00005 -0.98665 D27 -3.10458 0.00000 0.00000 0.00004 0.00004 -3.10454 D28 -0.98670 0.00000 0.00000 0.00004 0.00004 -0.98665 D29 -3.00696 0.00000 0.00000 0.00005 0.00005 -3.00691 D30 1.15834 0.00000 0.00000 0.00004 0.00004 1.15838 D31 1.19490 0.00000 0.00000 -0.00002 -0.00002 1.19488 D32 -1.59222 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D33 3.10270 0.00000 0.00000 -0.00001 -0.00001 3.10268 D34 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31556 D35 -0.62502 0.00000 0.00000 -0.00002 -0.00002 -0.62504 D36 2.87105 0.00000 0.00000 -0.00002 -0.00002 2.87103 D37 -1.19486 0.00000 0.00000 0.00000 0.00000 -1.19486 D38 -3.10266 0.00000 0.00000 0.00000 0.00000 -3.10267 D39 0.62506 0.00000 0.00000 -0.00001 -0.00001 0.62505 D40 1.59225 0.00000 0.00000 0.00000 0.00000 1.59226 D41 -0.31555 0.00000 0.00000 0.00000 0.00000 -0.31555 D42 -2.87101 0.00000 0.00000 -0.00001 -0.00001 -2.87102 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-2.022087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978607 -1.204967 0.256612 2 1 0 -1.303454 -2.124128 -0.198776 3 1 0 -0.824581 -1.277063 1.317305 4 6 0 -1.412491 0.001775 -0.277789 5 6 0 -0.975599 1.207372 0.256754 6 1 0 -1.804214 0.002319 -1.279790 7 1 0 -1.298163 2.127394 -0.198517 8 1 0 -0.821386 1.278954 1.317454 9 6 0 0.978507 1.204972 -0.256629 10 1 0 1.303349 2.124142 0.198742 11 1 0 0.824479 1.277051 -1.317323 12 6 0 1.412402 -0.001764 0.277784 13 6 0 0.975521 -1.207368 -0.256747 14 1 0 1.804136 -0.002300 1.279781 15 1 0 1.298076 -2.127382 0.198545 16 1 0 0.821323 -1.278967 -1.317448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074240 1.801483 0.000000 4 C 1.389268 2.130163 2.127296 0.000000 5 C 2.412341 3.378444 2.705548 1.389271 0.000000 6 H 2.121249 2.437443 3.056370 1.075850 2.121254 7 H 3.378445 4.251525 3.756637 2.130167 1.075993 8 H 2.705544 3.756635 2.556019 2.127297 1.074240 9 C 3.146668 4.036533 3.448027 2.676753 2.020420 10 H 4.036538 5.000124 4.165029 3.479557 2.457120 11 H 3.448015 4.165004 4.022954 2.776868 2.392248 12 C 2.676765 3.479571 2.776884 2.879010 2.676752 13 C 2.020436 2.457141 2.392251 2.676765 3.146668 14 H 3.199522 4.042944 2.921743 3.573895 3.199502 15 H 2.457135 2.631698 2.545652 3.479566 4.036530 16 H 2.392257 2.545663 3.106595 2.776890 3.448032 6 7 8 9 10 6 H 0.000000 7 H 2.437454 0.000000 8 H 3.056374 1.801482 0.000000 9 C 3.199495 2.457126 2.392244 0.000000 10 H 4.042912 2.631671 2.545655 1.075992 0.000000 11 H 2.921707 2.545667 3.106594 1.074240 1.801482 12 C 3.573887 3.479561 2.776862 1.389271 2.130168 13 C 3.199513 4.036541 3.448011 2.412341 3.378446 14 H 4.423981 4.042922 2.921711 2.121255 2.437455 15 H 4.042933 5.000124 4.164998 3.378445 4.251528 16 H 2.921738 4.165036 4.022955 2.705550 3.756639 11 12 13 14 15 11 H 0.000000 12 C 2.127296 0.000000 13 C 2.705545 1.389269 0.000000 14 H 3.056373 1.075850 2.121251 0.000000 15 H 3.756637 2.130165 1.075993 2.437445 0.000000 16 H 2.556020 2.127296 1.074240 3.056370 1.801482 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 -0.977067 -1.206183 0.256615 2 1 0 -1.300773 -2.125747 -0.198773 3 1 0 -0.822951 -1.278088 1.317308 4 6 0 -1.412448 0.000019 -0.277786 5 6 0 -0.977052 1.206157 0.256756 6 1 0 -1.804171 0.000077 -1.279787 7 1 0 -1.300758 2.125778 -0.198515 8 1 0 -0.822928 1.277931 1.317457 9 6 0 0.977055 1.206182 -0.256627 10 1 0 1.300756 2.125755 0.198745 11 1 0 0.822937 1.278070 -1.317321 12 6 0 1.412448 -0.000014 0.277786 13 6 0 0.977063 -1.206159 -0.256744 14 1 0 1.804181 -0.000064 1.279783 15 1 0 1.300760 -2.125773 0.198548 16 1 0 0.822954 -1.277950 -1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907068 4.0337854 2.4716898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7604773526 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322478 A.U. after 8 cycles NFock= 8 Conv=0.44D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002295 0.000001344 -0.000000081 2 1 0.000000577 0.000000203 0.000000161 3 1 0.000000279 0.000000060 0.000000231 4 6 0.000000877 -0.000001193 0.000000017 5 6 0.000001222 -0.000000510 -0.000000568 6 1 -0.000000635 0.000000444 -0.000000117 7 1 0.000000103 -0.000000326 -0.000000043 8 1 -0.000000558 -0.000000015 0.000000264 9 6 -0.000001565 -0.000000746 0.000000252 10 1 0.000000654 -0.000000321 0.000000041 11 1 -0.000000025 0.000000080 -0.000000179 12 6 0.000000169 -0.000001275 -0.000000146 13 6 0.000002276 0.000001633 0.000000072 14 1 -0.000000282 0.000000283 0.000000402 15 1 0.000000104 0.000000272 -0.000000170 16 1 -0.000000902 0.000000069 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002295 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001814 RMS 0.000000394 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06634 0.00480 0.01537 0.01674 0.02211 Eigenvalues --- 0.02337 0.03436 0.04416 0.05894 0.06042 Eigenvalues --- 0.06179 0.06571 0.06959 0.07130 0.07497 Eigenvalues --- 0.07754 0.07931 0.08007 0.08574 0.09163 Eigenvalues --- 0.09231 0.10511 0.10844 0.14738 0.15169 Eigenvalues --- 0.16224 0.17000 0.22070 0.36475 0.36483 Eigenvalues --- 0.36483 0.36499 0.36504 0.36538 0.36684 Eigenvalues --- 0.36698 0.36711 0.36748 0.43241 0.47350 Eigenvalues --- 0.47473 0.49613 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R13 A12 1 -0.60512 0.57540 0.13300 0.12248 -0.10761 A25 A6 A18 D3 D16 1 0.10588 0.10419 -0.10111 0.09891 -0.09863 RFO step: Lambda0=5.197775543D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 3.81807 0.00000 0.00000 -0.00002 -0.00002 3.81805 R5 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81804 0.00000 0.00000 0.00002 0.00002 3.81806 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A3 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A5 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77763 A7 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A8 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A15 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A16 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A17 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A18 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A19 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A20 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A21 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A22 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A23 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A24 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77763 A26 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A27 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A28 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A29 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -3.10268 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D2 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31557 D3 0.62504 0.00000 0.00000 0.00000 0.00000 0.62503 D4 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D5 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19487 D6 1.59225 0.00000 0.00000 0.00000 0.00000 1.59224 D7 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D8 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D9 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D10 -1.15841 0.00000 0.00000 0.00002 0.00002 -1.15839 D11 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D12 3.00688 0.00000 0.00000 0.00002 0.00002 3.00690 D13 0.95948 0.00000 0.00000 0.00002 0.00002 0.95950 D14 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D15 -1.15841 0.00000 0.00000 0.00002 0.00002 -1.15839 D16 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D17 -0.62503 0.00000 0.00000 -0.00001 -0.00001 -0.62504 D18 1.19488 0.00000 0.00000 -0.00001 -0.00001 1.19487 D19 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31557 D20 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87104 D21 -1.59223 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D22 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D23 1.15838 0.00000 0.00000 0.00001 0.00001 1.15840 D24 -0.95951 0.00000 0.00000 0.00001 0.00001 -0.95950 D25 1.03361 0.00000 0.00000 0.00001 0.00001 1.03362 D26 -0.98665 0.00000 0.00000 0.00001 0.00001 -0.98664 D27 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D28 -0.98665 0.00000 0.00000 0.00001 0.00001 -0.98664 D29 -3.00691 0.00000 0.00000 0.00001 0.00001 -3.00690 D30 1.15838 0.00000 0.00000 0.00001 0.00001 1.15839 D31 1.19488 0.00000 0.00000 -0.00001 -0.00001 1.19487 D32 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59225 D33 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D34 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D35 -0.62504 0.00000 0.00000 0.00000 0.00000 -0.62504 D36 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D37 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19487 D38 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D39 0.62505 0.00000 0.00000 -0.00001 -0.00001 0.62504 D40 1.59226 0.00000 0.00000 -0.00001 -0.00001 1.59224 D41 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D42 -2.87102 0.00000 0.00000 -0.00001 -0.00001 -2.87103 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.660599D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0204 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8188 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0074 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5706 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8742 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4377 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8504 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5013 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.191 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1913 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0076 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.874 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8503 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8187 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5706 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4381 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5702 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4384 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8503 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8187 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0077 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8739 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5014 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1913 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1912 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8504 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5702 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4381 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0076 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8742 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7703 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0807 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8121 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4983 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4606 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2289 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8756 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2231 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5291 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3722 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5292 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2814 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9742 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8756 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3722 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7712 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8116 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4615 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0817 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4989 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.228 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8773 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.3705 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9758 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.2212 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.531 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8773 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.531 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2832 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.3705 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4615 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2287 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7707 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0805 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8119 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4978 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4606 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.7699 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8125 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.2297 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0796 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978607 -1.204967 0.256612 2 1 0 -1.303454 -2.124128 -0.198776 3 1 0 -0.824581 -1.277063 1.317305 4 6 0 -1.412491 0.001775 -0.277789 5 6 0 -0.975599 1.207372 0.256754 6 1 0 -1.804214 0.002319 -1.279790 7 1 0 -1.298163 2.127394 -0.198517 8 1 0 -0.821386 1.278954 1.317454 9 6 0 0.978507 1.204972 -0.256629 10 1 0 1.303349 2.124142 0.198742 11 1 0 0.824479 1.277051 -1.317323 12 6 0 1.412402 -0.001764 0.277784 13 6 0 0.975521 -1.207368 -0.256747 14 1 0 1.804136 -0.002300 1.279781 15 1 0 1.298076 -2.127382 0.198545 16 1 0 0.821323 -1.278967 -1.317448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074240 1.801483 0.000000 4 C 1.389268 2.130163 2.127296 0.000000 5 C 2.412341 3.378444 2.705548 1.389271 0.000000 6 H 2.121249 2.437443 3.056370 1.075850 2.121254 7 H 3.378445 4.251525 3.756637 2.130167 1.075993 8 H 2.705544 3.756635 2.556019 2.127297 1.074240 9 C 3.146668 4.036533 3.448027 2.676753 2.020420 10 H 4.036538 5.000124 4.165029 3.479557 2.457120 11 H 3.448015 4.165004 4.022954 2.776868 2.392248 12 C 2.676765 3.479571 2.776884 2.879010 2.676752 13 C 2.020436 2.457141 2.392251 2.676765 3.146668 14 H 3.199522 4.042944 2.921743 3.573895 3.199502 15 H 2.457135 2.631698 2.545652 3.479566 4.036530 16 H 2.392257 2.545663 3.106595 2.776890 3.448032 6 7 8 9 10 6 H 0.000000 7 H 2.437454 0.000000 8 H 3.056374 1.801482 0.000000 9 C 3.199495 2.457126 2.392244 0.000000 10 H 4.042912 2.631671 2.545655 1.075992 0.000000 11 H 2.921707 2.545667 3.106594 1.074240 1.801482 12 C 3.573887 3.479561 2.776862 1.389271 2.130168 13 C 3.199513 4.036541 3.448011 2.412341 3.378446 14 H 4.423981 4.042922 2.921711 2.121255 2.437455 15 H 4.042933 5.000124 4.164998 3.378445 4.251528 16 H 2.921738 4.165036 4.022955 2.705550 3.756639 11 12 13 14 15 11 H 0.000000 12 C 2.127296 0.000000 13 C 2.705545 1.389269 0.000000 14 H 3.056373 1.075850 2.121251 0.000000 15 H 3.756637 2.130165 1.075993 2.437445 0.000000 16 H 2.556020 2.127296 1.074240 3.056370 1.801482 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 -0.977067 -1.206183 0.256615 2 1 0 -1.300773 -2.125747 -0.198773 3 1 0 -0.822951 -1.278088 1.317308 4 6 0 -1.412448 0.000019 -0.277786 5 6 0 -0.977052 1.206157 0.256756 6 1 0 -1.804171 0.000077 -1.279787 7 1 0 -1.300758 2.125778 -0.198515 8 1 0 -0.822928 1.277931 1.317457 9 6 0 0.977055 1.206182 -0.256627 10 1 0 1.300756 2.125755 0.198745 11 1 0 0.822937 1.278070 -1.317321 12 6 0 1.412448 -0.000014 0.277786 13 6 0 0.977063 -1.206159 -0.256744 14 1 0 1.804181 -0.000064 1.279783 15 1 0 1.300760 -2.125773 0.198548 16 1 0 0.822954 -1.277950 -1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907068 4.0337854 2.4716898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00061 2.28240 2.30811 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373145 0.387643 0.397084 0.438455 -0.112854 -0.042377 2 H 0.387643 0.471758 -0.024076 -0.044482 0.003386 -0.002378 3 H 0.397084 -0.024076 0.474392 -0.049730 0.000555 0.002274 4 C 0.438455 -0.044482 -0.049730 5.303758 0.438447 0.407690 5 C -0.112854 0.003386 0.000555 0.438447 5.373150 -0.042377 6 H -0.042377 -0.002378 0.002274 0.407690 -0.042377 0.468730 7 H 0.003386 -0.000062 -0.000042 -0.044481 0.387642 -0.002378 8 H 0.000555 -0.000042 0.001855 -0.049729 0.397083 0.002274 9 C -0.018449 0.000187 0.000461 -0.055813 0.093321 0.000217 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010551 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006388 -0.021004 0.000398 12 C -0.055810 0.001083 -0.006388 -0.052663 -0.055813 0.000010 13 C 0.093311 -0.010549 -0.021003 -0.055810 -0.018449 0.000217 14 H 0.000217 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H -0.010550 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.021003 -0.000563 0.000959 -0.006388 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018449 0.000187 0.000461 -0.055810 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006388 4 C -0.044481 -0.049729 -0.055813 0.001083 -0.006388 -0.052663 5 C 0.387642 0.397083 0.093321 -0.010551 -0.021004 -0.055813 6 H -0.002378 0.002274 0.000217 -0.000016 0.000398 0.000010 7 H 0.471757 -0.024076 -0.010550 -0.000292 -0.000563 0.001083 8 H -0.024076 0.474393 -0.021004 -0.000563 0.000959 -0.006388 9 C -0.010550 -0.021004 5.373149 0.387642 0.397083 0.438447 10 H -0.000292 -0.000563 0.387642 0.471757 -0.024076 -0.044481 11 H -0.000563 0.000959 0.397083 -0.024076 0.474393 -0.049730 12 C 0.001083 -0.006388 0.438447 -0.044481 -0.049730 5.303759 13 C 0.000187 0.000461 -0.112854 0.003386 0.000555 0.438455 14 H -0.000016 0.000398 -0.042376 -0.002378 0.002274 0.407690 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044481 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049730 13 14 15 16 1 C 0.093311 0.000217 -0.010550 -0.021003 2 H -0.010549 -0.000016 -0.000292 -0.000563 3 H -0.021003 0.000398 -0.000563 0.000959 4 C -0.055810 0.000010 0.001083 -0.006388 5 C -0.018449 0.000217 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112854 -0.042376 0.003386 0.000555 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001855 12 C 0.438455 0.407690 -0.044481 -0.049730 13 C 5.373144 -0.042377 0.387643 0.397084 14 H -0.042377 0.468729 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471758 -0.024076 16 H 0.397084 0.002274 -0.024076 0.474392 Mulliken charges: 1 1 C -0.433399 2 H 0.218415 3 H 0.223840 4 C -0.225043 5 C -0.433401 6 H 0.207331 7 H 0.218416 8 H 0.223841 9 C -0.433400 10 H 0.218416 11 H 0.223840 12 C -0.225045 13 C -0.433398 14 H 0.207331 15 H 0.218415 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017713 5 C 0.008856 9 C 0.008856 12 C -0.017714 13 C 0.008857 Electronic spatial extent (au): = 569.8812 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= -44.3755 YY= -35.6419 ZZ= -36.8761 XY= -0.0001 XZ= 2.0247 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3226 ZZ= 2.0884 XY= -0.0001 XZ= 2.0247 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6423 YYYY= -308.2170 ZZZZ= -86.4965 XXXY= -0.0006 XXXZ= 13.2213 YYYX= -0.0006 YYYZ= -0.0055 ZZZX= 2.6433 ZZZY= -0.0064 XXYY= -111.4805 XXZZ= -73.4603 YYZZ= -68.8246 XXYZ= -0.0020 YYXZ= 4.0219 ZZXY= 0.0003 N-N= 2.317604773526D+02 E-N=-1.001861790094D+03 KE= 2.312267559812D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FTS|RHF|3-21G|C6H10|JG2011|04-Feb-201 4|0||# opt=(tight,ts,modredundant) freq rhf/3-21g geom=connectivity sc f=conver=9||Title Card Required||0,1|C,-0.9786074506,-1.2049668603,0.2 566123343|H,-1.3034543694,-2.1241275937,-0.1987759277|H,-0.8245812947, -1.277062569,1.3173052943|C,-1.4124912547,0.0017750408,-0.2777888461|C ,-0.9755988324,1.2073717817,0.2567535475|H,-1.8042135031,0.0023192374, -1.2797897954|H,-1.2981631398,2.127394122,-0.1985171119|H,-0.821385938 3,1.2789539815,1.3174544771|C,0.9785073965,1.2049717858,-0.2566292723| H,1.3033493794,2.1241419376,0.1987423633|H,0.8244785973,1.2770508855,- 1.3173233879|C,1.4124023169,-0.0017643887,0.2777838243|C,0.9755212838, -1.2073675283,-0.2567468439|H,1.8041355904,-0.0023000285,1.2797805022| H,1.2980762826,-2.1273823661,0.1985453032|H,0.821322936,-1.2789674378, -1.3174484609||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD =4.430e-010|RMSF=7.561e-007|Dipole=0.0000024,0.0000039,-0.0000001|Quad rupole=-4.0229164,2.4702769,1.5526395,0.0079877,1.5053494,-0.0018188|P G=C01 [X(C6H10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 12:36:14 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9786074506,-1.2049668603,0.2566123343 H,0,-1.3034543694,-2.1241275937,-0.1987759277 H,0,-0.8245812947,-1.277062569,1.3173052943 C,0,-1.4124912547,0.0017750408,-0.2777888461 C,0,-0.9755988324,1.2073717817,0.2567535475 H,0,-1.8042135031,0.0023192374,-1.2797897954 H,0,-1.2981631398,2.127394122,-0.1985171119 H,0,-0.8213859383,1.2789539815,1.3174544771 C,0,0.9785073965,1.2049717858,-0.2566292723 H,0,1.3033493794,2.1241419376,0.1987423633 H,0,0.8244785973,1.2770508855,-1.3173233879 C,0,1.4124023169,-0.0017643887,0.2777838243 C,0,0.9755212838,-1.2073675283,-0.2567468439 H,0,1.8041355904,-0.0023000285,1.2797805022 H,0,1.2980762826,-2.1273823661,0.1985453032 H,0,0.821322936,-1.2789674378,-1.3174484609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 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) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 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) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8188 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0074 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5706 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8742 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4377 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8504 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5013 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.191 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1913 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0076 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.874 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8503 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8187 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5706 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4381 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5702 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4384 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8503 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8187 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0077 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8739 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.5014 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1913 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1912 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8504 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5702 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4381 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0076 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8742 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8187 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7703 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0807 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8121 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4983 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4606 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2289 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8756 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2231 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5291 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3722 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5292 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2814 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.9742 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8756 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3722 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7712 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.8116 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4615 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.0817 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4989 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.228 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.8773 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.3705 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9758 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.2212 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.531 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8773 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.531 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -172.2832 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 66.3705 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4615 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.2287 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7707 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0805 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8119 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.4978 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4606 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.7699 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.8125 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 91.2297 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0796 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.4972 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 -0.978607 -1.204967 0.256612 2 1 0 -1.303454 -2.124128 -0.198776 3 1 0 -0.824581 -1.277063 1.317305 4 6 0 -1.412491 0.001775 -0.277789 5 6 0 -0.975599 1.207372 0.256754 6 1 0 -1.804214 0.002319 -1.279790 7 1 0 -1.298163 2.127394 -0.198517 8 1 0 -0.821386 1.278954 1.317454 9 6 0 0.978507 1.204972 -0.256629 10 1 0 1.303349 2.124142 0.198742 11 1 0 0.824479 1.277051 -1.317323 12 6 0 1.412402 -0.001764 0.277784 13 6 0 0.975521 -1.207368 -0.256747 14 1 0 1.804136 -0.002300 1.279781 15 1 0 1.298076 -2.127382 0.198545 16 1 0 0.821323 -1.278967 -1.317448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074240 1.801483 0.000000 4 C 1.389268 2.130163 2.127296 0.000000 5 C 2.412341 3.378444 2.705548 1.389271 0.000000 6 H 2.121249 2.437443 3.056370 1.075850 2.121254 7 H 3.378445 4.251525 3.756637 2.130167 1.075993 8 H 2.705544 3.756635 2.556019 2.127297 1.074240 9 C 3.146668 4.036533 3.448027 2.676753 2.020420 10 H 4.036538 5.000124 4.165029 3.479557 2.457120 11 H 3.448015 4.165004 4.022954 2.776868 2.392248 12 C 2.676765 3.479571 2.776884 2.879010 2.676752 13 C 2.020436 2.457141 2.392251 2.676765 3.146668 14 H 3.199522 4.042944 2.921743 3.573895 3.199502 15 H 2.457135 2.631698 2.545652 3.479566 4.036530 16 H 2.392257 2.545663 3.106595 2.776890 3.448032 6 7 8 9 10 6 H 0.000000 7 H 2.437454 0.000000 8 H 3.056374 1.801482 0.000000 9 C 3.199495 2.457126 2.392244 0.000000 10 H 4.042912 2.631671 2.545655 1.075992 0.000000 11 H 2.921707 2.545667 3.106594 1.074240 1.801482 12 C 3.573887 3.479561 2.776862 1.389271 2.130168 13 C 3.199513 4.036541 3.448011 2.412341 3.378446 14 H 4.423981 4.042922 2.921711 2.121255 2.437455 15 H 4.042933 5.000124 4.164998 3.378445 4.251528 16 H 2.921738 4.165036 4.022955 2.705550 3.756639 11 12 13 14 15 11 H 0.000000 12 C 2.127296 0.000000 13 C 2.705545 1.389269 0.000000 14 H 3.056373 1.075850 2.121251 0.000000 15 H 3.756637 2.130165 1.075993 2.437445 0.000000 16 H 2.556020 2.127296 1.074240 3.056370 1.801482 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 -0.977067 -1.206183 0.256615 2 1 0 -1.300773 -2.125747 -0.198773 3 1 0 -0.822951 -1.278088 1.317308 4 6 0 -1.412448 0.000019 -0.277786 5 6 0 -0.977052 1.206157 0.256756 6 1 0 -1.804171 0.000077 -1.279787 7 1 0 -1.300758 2.125778 -0.198515 8 1 0 -0.822928 1.277931 1.317457 9 6 0 0.977055 1.206182 -0.256627 10 1 0 1.300756 2.125755 0.198745 11 1 0 0.822937 1.278070 -1.317321 12 6 0 1.412448 -0.000014 0.277786 13 6 0 0.977063 -1.206159 -0.256744 14 1 0 1.804181 -0.000064 1.279783 15 1 0 1.300760 -2.125773 0.198548 16 1 0 0.822954 -1.277950 -1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907068 4.0337854 2.4716898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7604773526 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq.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=4724859. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619322478 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-12 6.85D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-13 1.77D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.72D-14 6.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00061 2.28240 2.30811 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373145 0.387643 0.397084 0.438455 -0.112854 -0.042377 2 H 0.387643 0.471758 -0.024076 -0.044482 0.003386 -0.002378 3 H 0.397084 -0.024076 0.474392 -0.049730 0.000555 0.002274 4 C 0.438455 -0.044482 -0.049730 5.303758 0.438447 0.407690 5 C -0.112854 0.003386 0.000555 0.438447 5.373150 -0.042377 6 H -0.042377 -0.002378 0.002274 0.407690 -0.042377 0.468730 7 H 0.003386 -0.000062 -0.000042 -0.044481 0.387642 -0.002378 8 H 0.000555 -0.000042 0.001855 -0.049729 0.397083 0.002274 9 C -0.018449 0.000187 0.000461 -0.055813 0.093321 0.000217 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010551 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006388 -0.021004 0.000398 12 C -0.055810 0.001083 -0.006388 -0.052663 -0.055813 0.000010 13 C 0.093311 -0.010549 -0.021003 -0.055810 -0.018449 0.000217 14 H 0.000217 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H -0.010550 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.021003 -0.000563 0.000959 -0.006388 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018449 0.000187 0.000461 -0.055810 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006388 4 C -0.044481 -0.049729 -0.055813 0.001083 -0.006388 -0.052663 5 C 0.387642 0.397083 0.093321 -0.010551 -0.021004 -0.055813 6 H -0.002378 0.002274 0.000217 -0.000016 0.000398 0.000010 7 H 0.471757 -0.024076 -0.010550 -0.000292 -0.000563 0.001083 8 H -0.024076 0.474393 -0.021004 -0.000563 0.000959 -0.006388 9 C -0.010550 -0.021004 5.373149 0.387642 0.397083 0.438447 10 H -0.000292 -0.000563 0.387642 0.471757 -0.024076 -0.044481 11 H -0.000563 0.000959 0.397083 -0.024076 0.474393 -0.049730 12 C 0.001083 -0.006388 0.438447 -0.044481 -0.049730 5.303759 13 C 0.000187 0.000461 -0.112854 0.003386 0.000555 0.438455 14 H -0.000016 0.000398 -0.042376 -0.002378 0.002274 0.407690 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044481 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049730 13 14 15 16 1 C 0.093311 0.000217 -0.010550 -0.021003 2 H -0.010549 -0.000016 -0.000292 -0.000563 3 H -0.021003 0.000398 -0.000563 0.000959 4 C -0.055810 0.000010 0.001083 -0.006388 5 C -0.018449 0.000217 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112854 -0.042376 0.003386 0.000555 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001855 12 C 0.438455 0.407690 -0.044481 -0.049730 13 C 5.373144 -0.042377 0.387643 0.397084 14 H -0.042377 0.468729 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471758 -0.024076 16 H 0.397084 0.002274 -0.024076 0.474392 Mulliken charges: 1 1 C -0.433399 2 H 0.218415 3 H 0.223840 4 C -0.225043 5 C -0.433401 6 H 0.207331 7 H 0.218416 8 H 0.223841 9 C -0.433400 10 H 0.218416 11 H 0.223840 12 C -0.225045 13 C -0.433398 14 H 0.207331 15 H 0.218415 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017713 5 C 0.008856 9 C 0.008856 12 C -0.017714 13 C 0.008857 APT charges: 1 1 C 0.084209 2 H 0.018026 3 H -0.009722 4 C -0.212475 5 C 0.084209 6 H 0.027451 7 H 0.018025 8 H -0.009723 9 C 0.084210 10 H 0.018025 11 H -0.009723 12 C -0.212474 13 C 0.084209 14 H 0.027450 15 H 0.018026 16 H -0.009722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092512 4 C -0.185024 5 C 0.092511 9 C 0.092512 12 C -0.185024 13 C 0.092513 Electronic spatial extent (au): = 569.8812 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= -44.3755 YY= -35.6419 ZZ= -36.8761 XY= -0.0001 XZ= 2.0247 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3226 ZZ= 2.0884 XY= -0.0001 XZ= 2.0247 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6423 YYYY= -308.2170 ZZZZ= -86.4965 XXXY= -0.0006 XXXZ= 13.2213 YYYX= -0.0006 YYYZ= -0.0055 ZZZX= 2.6433 ZZZY= -0.0064 XXYY= -111.4805 XXZZ= -73.4603 YYZZ= -68.8246 XXYZ= -0.0020 YYXZ= 4.0219 ZZXY= 0.0003 N-N= 2.317604773526D+02 E-N=-1.001861790064D+03 KE= 2.312267559707D+02 Exact polarizability: 64.160 0.000 70.939 5.804 0.001 49.765 Approx polarizability: 63.866 0.000 69.190 7.401 0.001 45.878 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 --- -817.9352 -0.5121 0.0008 0.0009 0.0009 0.6657 Low frequencies --- 0.8905 209.5500 396.0096 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0468297 2.5573722 0.4527930 Diagonal vibrational hyperpolarizability: 0.0007057 0.0015263 0.0002961 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 -- -817.9352 209.5500 396.0096 Red. masses -- 9.8857 2.2190 6.7655 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8603 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9124 Depolar (P) -- 0.3050 0.5058 0.3840 Depolar (U) -- 0.4674 0.6718 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2079 422.0271 497.0785 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3565 0.0000 Raman Activ -- 17.2182 0.0000 3.8803 Depolar (P) -- 0.7500 0.7464 0.5424 Depolar (U) -- 0.8571 0.8548 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0887 574.8113 876.1902 Red. masses -- 1.5775 2.6372 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2921 0.0000 171.8184 Raman Activ -- 0.0000 36.2128 0.0000 Depolar (P) -- 0.7008 0.7495 0.7200 Depolar (U) -- 0.8241 0.8568 0.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6525 905.2526 909.6537 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0004 30.2111 0.0000 Raman Activ -- 9.7513 0.0000 0.7405 Depolar (P) -- 0.7222 0.7070 0.7500 Depolar (U) -- 0.8387 0.8284 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1620 1087.1574 1097.1224 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4789 0.0000 38.3951 Raman Activ -- 0.0000 36.4215 0.0000 Depolar (P) -- 0.2909 0.1282 0.5579 Depolar (U) -- 0.4507 0.2273 0.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4299 1135.3443 1137.3178 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2945 2.7765 Raman Activ -- 3.5594 0.0000 0.0000 Depolar (P) -- 0.7500 0.6543 0.3048 Depolar (U) -- 0.8571 0.7910 0.4673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9341 1221.9814 1247.3672 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9842 12.6102 7.7123 Depolar (P) -- 0.6647 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1572 1367.8396 1391.5421 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2023 2.9401 0.0000 Raman Activ -- 0.0000 0.0000 23.8869 Depolar (P) -- 0.7406 0.4897 0.2108 Depolar (U) -- 0.8510 0.6575 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8728 1414.4075 1575.2179 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1721 4.9091 Raman Activ -- 26.1125 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.2770 Depolar (U) -- 0.8571 0.8571 0.4338 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9570 1677.7092 1679.4510 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1984 11.5275 Raman Activ -- 18.3131 0.0000 0.0000 Depolar (P) -- 0.7500 0.7474 0.7479 Depolar (U) -- 0.8571 0.8555 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6975 1731.9832 3299.1975 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0280 4.4478 6.8007 IR Inten -- 0.0000 0.0000 19.0098 Raman Activ -- 18.7544 3.3277 0.0000 Depolar (P) -- 0.7470 0.7500 0.3681 Depolar (U) -- 0.8552 0.8571 0.5381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.17 8 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.17 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6837 3303.9968 3306.0483 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0000 0.0000 42.1560 Raman Activ -- 48.6936 149.0462 0.0000 Depolar (P) -- 0.7500 0.2688 0.2838 Depolar (U) -- 0.8571 0.4237 0.4421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 3 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8901 3319.4711 3372.4954 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5699 0.0000 6.2403 Raman Activ -- 0.0000 320.0893 0.0000 Depolar (P) -- 0.1129 0.1414 0.4230 Depolar (U) -- 0.2030 0.2478 0.5945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 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 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 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 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1263 3378.4850 3383.0042 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0000 43.2955 Raman Activ -- 124.8196 93.2123 0.0000 Depolar (P) -- 0.6436 0.7500 0.6978 Depolar (U) -- 0.7831 0.8571 0.8220 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 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 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 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 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 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 ------------------- - 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 -- 393.12927 447.40635 730.16492 X 0.99991 0.00000 0.01374 Y 0.00000 1.00000 -0.00005 Z -0.01374 0.00005 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59071 4.03379 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77212 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.77 603.15 607.20 715.18 (Kelvin) 759.80 827.02 1260.64 1261.31 1302.45 1308.79 1466.34 1564.18 1578.51 1593.34 1633.51 1636.34 1676.08 1758.16 1794.68 1823.15 1968.01 2002.12 2031.37 2035.01 2266.38 2310.61 2413.85 2416.35 2418.15 2491.93 4746.80 4747.50 4753.71 4756.66 4772.26 4775.97 4852.26 4860.36 4860.88 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813549D-57 -57.089616 -131.453699 Total V=0 0.129345D+14 13.111750 30.190921 Vib (Bot) 0.216976D-69 -69.663589 -160.406342 Vib (Bot) 1 0.947994D+00 -0.023195 -0.053408 Vib (Bot) 2 0.451392D+00 -0.345446 -0.795420 Vib (Bot) 3 0.419113D+00 -0.377669 -0.869614 Vib (Bot) 4 0.415417D+00 -0.381516 -0.878473 Vib (Bot) 5 0.331495D+00 -0.479524 -1.104144 Vib (Bot) 6 0.303384D+00 -0.518008 -1.192757 Vib (Bot) 7 0.266476D+00 -0.574342 -1.322472 Vib (V=0) 0.344967D+01 0.537777 1.238278 Vib (V=0) 1 0.157177D+01 0.196389 0.452203 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115005D+01 0.060718 0.139809 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108484D+01 0.035367 0.081436 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108176 11.762009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002295 0.000001344 -0.000000081 2 1 0.000000577 0.000000203 0.000000161 3 1 0.000000279 0.000000060 0.000000231 4 6 0.000000877 -0.000001194 0.000000018 5 6 0.000001222 -0.000000509 -0.000000568 6 1 -0.000000635 0.000000444 -0.000000117 7 1 0.000000103 -0.000000326 -0.000000043 8 1 -0.000000558 -0.000000015 0.000000264 9 6 -0.000001565 -0.000000745 0.000000252 10 1 0.000000655 -0.000000321 0.000000041 11 1 -0.000000025 0.000000080 -0.000000179 12 6 0.000000169 -0.000001276 -0.000000146 13 6 0.000002278 0.000001633 0.000000072 14 1 -0.000000282 0.000000283 0.000000402 15 1 0.000000104 0.000000272 -0.000000170 16 1 -0.000000902 0.000000069 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002295 RMS 0.000000756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001814 RMS 0.000000394 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 --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06840 0.07156 0.08322 Eigenvalues --- 0.08363 0.08702 0.10411 0.12713 0.13931 Eigenvalues --- 0.16254 0.17256 0.18087 0.36654 0.38834 Eigenvalues --- 0.38929 0.39059 0.39133 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39822 0.39823 0.47161 Eigenvalues --- 0.51474 0.54400 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R5 R13 1 -0.55167 0.55167 -0.14748 -0.14748 0.14748 R3 D16 D33 D1 D38 1 0.14748 -0.11265 -0.11265 -0.11265 -0.11265 Angle between quadratic step and forces= 81.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 3.81807 0.00000 0.00000 -0.00001 -0.00001 3.81806 R5 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81804 0.00000 0.00000 0.00002 0.00002 3.81806 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62534 R13 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A3 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A5 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A8 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A15 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A16 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A17 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A18 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A19 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A20 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A21 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A22 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A23 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A24 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A27 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A28 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A29 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -3.10268 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D2 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D3 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D4 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87103 D5 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19487 D6 1.59225 0.00000 0.00000 0.00000 0.00000 1.59224 D7 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D8 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D9 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D10 -1.15841 0.00000 0.00000 0.00002 0.00002 -1.15839 D11 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D12 3.00688 0.00000 0.00000 0.00002 0.00002 3.00690 D13 0.95948 0.00000 0.00000 0.00002 0.00002 0.95950 D14 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D15 -1.15841 0.00000 0.00000 0.00002 0.00002 -1.15839 D16 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D17 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D18 1.19488 0.00000 0.00000 0.00000 0.00000 1.19487 D19 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31556 D20 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87103 D21 -1.59223 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D22 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D23 1.15838 0.00000 0.00000 0.00001 0.00001 1.15839 D24 -0.95951 0.00000 0.00000 0.00001 0.00001 -0.95950 D25 1.03361 0.00000 0.00000 0.00001 0.00001 1.03362 D26 -0.98665 0.00000 0.00000 0.00001 0.00001 -0.98664 D27 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D28 -0.98665 0.00000 0.00000 0.00001 0.00001 -0.98664 D29 -3.00691 0.00000 0.00000 0.00001 0.00001 -3.00690 D30 1.15838 0.00000 0.00000 0.00001 0.00001 1.15839 D31 1.19488 0.00000 0.00000 0.00000 0.00000 1.19487 D32 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D33 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D34 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D35 -0.62504 0.00000 0.00000 0.00000 0.00000 -0.62503 D36 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D37 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19487 D38 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D39 0.62505 0.00000 0.00000 -0.00001 -0.00001 0.62503 D40 1.59226 0.00000 0.00000 -0.00001 -0.00001 1.59224 D41 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D42 -2.87102 0.00000 0.00000 -0.00002 -0.00002 -2.87103 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.404896D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0204 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8188 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0074 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5706 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8742 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4377 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8504 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5013 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.191 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1913 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0076 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.874 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8503 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8187 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5706 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4381 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5702 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4384 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8503 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8187 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0077 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8739 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5014 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1913 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1912 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8504 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5702 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4381 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0076 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8742 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7703 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0807 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8121 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4983 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4606 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2289 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8756 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2231 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5291 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3722 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5292 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2814 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9742 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8756 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3722 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7712 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8116 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4615 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0817 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4989 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.228 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8773 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.3705 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9758 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.2212 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.531 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8773 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.531 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2832 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.3705 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4615 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2287 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7707 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0805 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8119 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4978 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4606 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.7699 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8125 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.2297 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0796 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP61|Freq|RHF|3-21G|C6H10|JG2011|04-Feb-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,-0.9786074506,-1.2049668603,0.2566123343|H, -1.3034543694,-2.1241275937,-0.1987759277|H,-0.8245812947,-1.277062569 ,1.3173052943|C,-1.4124912547,0.0017750408,-0.2777888461|C,-0.97559883 24,1.2073717817,0.2567535475|H,-1.8042135031,0.0023192374,-1.279789795 4|H,-1.2981631398,2.127394122,-0.1985171119|H,-0.8213859383,1.27895398 15,1.3174544771|C,0.9785073965,1.2049717858,-0.2566292723|H,1.30334937 94,2.1241419376,0.1987423633|H,0.8244785973,1.2770508855,-1.3173233879 |C,1.4124023169,-0.0017643887,0.2777838243|C,0.9755212838,-1.207367528 3,-0.2567468439|H,1.8041355904,-0.0023000285,1.2797805022|H,1.29807628 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 12:36:22 2014.