Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3648. 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=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322365 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -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 0.387649 0.397080 0.438384 10 H -0.000292 -0.000564 0.387649 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 0.008881 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=-1.001853194785D+03 KE= 2.312264283212D+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 0.000000815 0.000054042 -0.000071051 2 1 0.000007767 0.000005139 -0.000002825 3 1 -0.000032379 0.000041315 0.000009116 4 6 -0.000004095 -0.000076241 0.000041806 5 6 -0.000019303 0.000000243 0.000037487 6 1 0.000001209 -0.000009065 0.000001256 7 1 0.000020340 0.000002403 -0.000009451 8 1 0.000033696 -0.000007469 -0.000025742 9 6 -0.000103458 0.000057191 0.000044442 10 1 0.000016386 -0.000002893 -0.000014034 11 1 0.000012896 -0.000000310 -0.000019875 12 6 -0.000003965 -0.000076875 0.000001805 13 6 0.000053859 0.000026098 -0.000004542 14 1 0.000027485 -0.000005761 -0.000014801 15 1 -0.000023739 -0.000004593 -0.000000574 16 1 0.000012486 -0.000003224 0.000026984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103458 RMS 0.000032822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091640 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322002 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172755 0.000199002 -0.000156306 2 1 0.000067414 0.000004121 -0.000031051 3 1 0.000076558 0.000057270 -0.000016247 4 6 0.000167291 -0.000370725 0.000040198 5 6 0.000224141 0.000139328 0.000066767 6 1 -0.000001142 -0.000019086 0.000002155 7 1 0.000002774 0.000003308 0.000005732 8 1 0.000017388 -0.000003345 -0.000017616 9 6 -0.000346592 0.000196966 0.000015114 10 1 0.000033990 -0.000002027 -0.000029201 11 1 0.000029187 0.000003781 -0.000027999 12 6 -0.000176087 -0.000370924 0.000003410 13 6 0.000227752 0.000170609 0.000080808 14 1 0.000029834 -0.000015786 -0.000015719 15 1 -0.000083466 -0.000005483 0.000027676 16 1 -0.000096287 0.000012993 0.000052278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370924 RMS 0.000128391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299066 RMS 0.000064493 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322061 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242466 0.000193998 -0.000100362 2 1 0.000025311 0.000005996 -0.000018023 3 1 -0.000016049 0.000045339 0.000000961 4 6 -0.000176807 -0.000370450 0.000043544 5 6 0.000153786 0.000144676 0.000123240 6 1 0.000003435 -0.000019099 0.000000390 7 1 -0.000039827 0.000001519 0.000018933 8 1 -0.000075586 0.000008827 -0.000000323 9 6 -0.000276400 0.000202171 -0.000041293 10 1 0.000076677 -0.000003896 -0.000042433 11 1 0.000122246 0.000015717 -0.000045348 12 6 0.000168036 -0.000371618 0.000000068 13 6 0.000297544 0.000165462 0.000024814 14 1 0.000025198 -0.000015786 -0.000013929 15 1 -0.000041316 -0.000003704 0.000014633 16 1 -0.000003782 0.000000849 0.000035129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371618 RMS 0.000127404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259672 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=3.585556036D-08 Lambda=-2.32431200D-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 0.00036 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 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-9.823642D-08 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 = -0.0001 ! ! R4 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -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) 1.3892 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0038 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5751 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9036 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.415 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8304 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5128 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.187 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.9976 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8695 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8581 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8096 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5856 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4578 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5535 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4382 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8441 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8242 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0096 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8796 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.501 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1874 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.19 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8421 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5724 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4376 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0054 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8746 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8244 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.764 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0655 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.78 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5216 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4636 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2349 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8837 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2194 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.539 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3733 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5236 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.282 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9918 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8887 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3529 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7863 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8425 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4574 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0879 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4591 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2411 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.852 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.3937 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9569 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.249 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.5054 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8559 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.5022 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2566 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.3929 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4729 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.1998 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7585 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0858 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.7985 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.5289 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4927 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.7984 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.7749 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.1794 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.1262 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15031 Alpha occ. eigenvalues -- -11.15029 -1.10066 -1.03218 -0.95538 -0.87196 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65472 -0.63079 -0.60692 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50793 -0.50759 -0.50294 Alpha occ. eigenvalues -- -0.47904 -0.33731 -0.28091 Alpha virt. eigenvalues -- 0.14405 0.20710 0.27999 0.28799 0.30964 Alpha virt. eigenvalues -- 0.32785 0.33099 0.34123 0.37753 0.38021 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57355 0.88006 0.88853 0.89380 Alpha virt. eigenvalues -- 0.93602 0.97938 0.98260 1.06950 1.07139 Alpha virt. eigenvalues -- 1.07495 1.09158 1.12129 1.14710 1.20033 Alpha virt. eigenvalues -- 1.26129 1.28950 1.29572 1.31548 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40639 1.41961 1.43382 Alpha virt. eigenvalues -- 1.45987 1.48851 1.61269 1.62774 1.67702 Alpha virt. eigenvalues -- 1.77739 1.95911 2.00114 2.28246 2.30891 Alpha virt. eigenvalues -- 2.75473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373186 0.387631 0.397106 0.439010 -0.112821 -0.042367 2 H 0.387631 0.471715 -0.024094 -0.044490 0.003384 -0.002378 3 H 0.397106 -0.024094 0.474331 -0.049670 0.000561 0.002271 4 C 0.439010 -0.044490 -0.049670 5.304073 0.437922 0.407713 5 C -0.112821 0.003384 0.000561 0.437922 5.374389 -0.042410 6 H -0.042367 -0.002378 0.002271 0.407713 -0.042410 0.468736 7 H 0.003385 -0.000062 -0.000042 -0.044467 0.387644 -0.002379 8 H 0.000559 -0.000042 0.001852 -0.049701 0.397096 0.002275 9 C -0.018437 0.000187 0.000461 -0.056118 0.093651 0.000222 10 H 0.000187 0.000000 -0.000011 0.001095 -0.010667 -0.000017 11 H 0.000463 -0.000011 -0.000005 -0.006410 -0.021173 0.000401 12 C -0.055882 0.001084 -0.006416 -0.052899 -0.056174 0.000011 13 C 0.092692 -0.010485 -0.021016 -0.055903 -0.018455 0.000215 14 H 0.000215 -0.000016 0.000400 0.000012 0.000221 0.000004 15 H -0.010501 -0.000294 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020991 -0.000562 0.000959 -0.006410 0.000462 0.000399 7 8 9 10 11 12 1 C 0.003385 0.000559 -0.018437 0.000187 0.000463 -0.055882 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000461 -0.000011 -0.000005 -0.006416 4 C -0.044467 -0.049701 -0.056118 0.001095 -0.006410 -0.052899 5 C 0.387644 0.397096 0.093651 -0.010667 -0.021173 -0.056174 6 H -0.002379 0.002275 0.000222 -0.000017 0.000401 0.000011 7 H 0.471737 -0.024055 -0.010649 -0.000298 -0.000571 0.001096 8 H -0.024055 0.474441 -0.021167 -0.000572 0.000970 -0.006417 9 C -0.010649 -0.021167 5.374292 0.387653 0.397099 0.437947 10 H -0.000298 -0.000572 0.387653 0.471663 -0.024032 -0.044458 11 H -0.000571 0.000970 0.397099 -0.024032 0.474349 -0.049688 12 C 0.001096 -0.006417 0.437947 -0.044458 -0.049688 5.304155 13 C 0.000188 0.000462 -0.112890 0.003386 0.000560 0.438975 14 H -0.000017 0.000402 -0.042412 -0.002376 0.002274 0.407709 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044485 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049727 13 14 15 16 1 C 0.092692 0.000215 -0.010501 -0.020991 2 H -0.010485 -0.000016 -0.000294 -0.000562 3 H -0.021016 0.000400 -0.000563 0.000959 4 C -0.055903 0.000012 0.001083 -0.006410 5 C -0.018455 0.000221 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000399 7 H 0.000188 -0.000017 0.000000 -0.000011 8 H 0.000462 0.000402 -0.000011 -0.000005 9 C -0.112890 -0.042412 0.003386 0.000555 10 H 0.003386 -0.002376 -0.000062 -0.000042 11 H 0.000560 0.002274 -0.000042 0.001855 12 C 0.438975 0.407709 -0.044485 -0.049727 13 C 5.373310 -0.042364 0.387647 0.397111 14 H -0.042364 0.468754 -0.002378 0.002274 15 H 0.387647 -0.002378 0.471684 -0.024078 16 H 0.397111 0.002274 -0.024078 0.474369 Mulliken charges: 1 1 C -0.433437 2 H 0.218433 3 H 0.223877 4 C -0.224842 5 C -0.433819 6 H 0.207320 7 H 0.218501 8 H 0.223914 9 C -0.433780 10 H 0.218551 11 H 0.223962 12 C -0.224831 13 C -0.433432 14 H 0.207299 15 H 0.218443 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008873 4 C -0.017522 5 C 0.008596 9 C 0.008733 12 C -0.017532 13 C 0.008853 Electronic spatial extent (au): = 569.6593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3840 YY= -35.6391 ZZ= -36.8764 XY= 0.0112 XZ= 2.0262 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4175 YY= 3.3274 ZZ= 2.0901 XY= 0.0112 XZ= 2.0262 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= -0.0062 ZZZ= 0.0008 XYY= -0.0001 XXY= -0.0091 XXZ= -0.0038 XZZ= 0.0008 YZZ= 0.0001 YYZ= 0.0022 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3073 YYYY= -308.2215 ZZZZ= -86.4980 XXXY= 0.0754 XXXZ= 13.1912 YYYX= 0.0224 YYYZ= -0.0163 ZZZX= 2.6359 ZZZY= -0.0055 XXYY= -111.4365 XXZZ= -73.4146 YYZZ= -68.8249 XXYZ= -0.0051 YYXZ= 4.0222 ZZXY= 0.0023 N-N= 2.317993038275D+02 E-N=-1.001940488556D+03 KE= 2.312283939623D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FTS|RHF|3-21G|C6H10|JG2011|04-Feb-201 4|0||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity||Title C ard Required||0,1|C,-0.978630884,-1.2050994369,0.2569828241|H,-1.30393 66578,-2.1241750374,-0.1982692311|H,-0.8238923905,-1.2774382065,1.3175 4081|C,-1.4117843078,0.0017795345,-0.2777520967|C,-0.9742242726,1.2074 259774,0.2562327445|H,-1.8036977453,0.0022353984,-1.2796815165|H,-1.29 67616285,2.1273045801,-0.1993634195|H,-0.8204372488,1.279392377,1.3170 071376|C,0.9775802399,1.2049201377,-0.2563147982|H,1.3019035307,2.1240 883273,0.1994323241|H,0.8236223071,1.277161547,-1.3169811885|C,1.41174 94761,-0.0017728146,0.2779071393|C,0.9754517552,-1.207373059,-0.257045 7999|H,1.8029260436,-0.0023413399,1.2801286107|H,1.2984826411,-2.12739 84094,0.1978902323|H,0.8209471415,-1.2786695755,-1.3177557722||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6193221|RMSD=2.328e-009|RMSF=1.274 e-004|Dipole=-0.0001504,0.0000476,-0.0000274|Quadrupole=-4.0277573,2.4 738392,1.5539181,0.0081196,1.5063973,-0.0023013|PG=C01 [X(C6H10)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 12:28:48 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=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,-0.978630884,-1.2050994369,0.2569828241 H,0,-1.3039366578,-2.1241750374,-0.1982692311 H,0,-0.8238923905,-1.2774382065,1.31754081 C,0,-1.4117843078,0.0017795345,-0.2777520967 C,0,-0.9742242726,1.2074259774,0.2562327445 H,0,-1.8036977453,0.0022353984,-1.2796815165 H,0,-1.2967616285,2.1273045801,-0.1993634195 H,0,-0.8204372488,1.279392377,1.3170071376 C,0,0.9775802399,1.2049201377,-0.2563147982 H,0,1.3019035307,2.1240883273,0.1994323241 H,0,0.8236223071,1.277161547,-1.3169811885 C,0,1.4117494761,-0.0017728146,0.2779071393 C,0,0.9754517552,-1.207373059,-0.2570457999 H,0,1.8029260436,-0.0023413399,1.2801286107 H,0,1.2984826411,-2.1273984094,0.1978902323 H,0,0.8209471415,-1.2786695755,-1.3177557722 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) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8124 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.006 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5903 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9084 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4179 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8051 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5128 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1899 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.184 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.9955 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8646 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8834 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8119 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5704 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4549 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5383 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4353 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8694 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8265 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0074 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8747 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.501 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1845 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1929 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8168 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5877 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4405 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0076 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8794 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8221 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7567 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0589 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7794 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.5228 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4536 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2442 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8843 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2199 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5402 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3711 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5247 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2848 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.9934 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8892 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3507 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7936 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.8431 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4673 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.0946 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4579 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.2317 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.8514 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.3959 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9552 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.2485 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.5042 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8554 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.5011 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -172.2538 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 66.3951 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4828 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.1904 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7657 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0925 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.7991 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.5277 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4828 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.7911 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.7743 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 91.1888 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.1195 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.5542 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 -0.978631 -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 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322061 A.U. after 1 cycles NFock= 1 Conv=0.34D-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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-06 8.62D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.22D-08 7.80D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 8.74D-09 2.91D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-10 4.26D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.59D-12 5.66D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.88D-14 9.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.16D-15 Solved reduced A of dimension 31 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= 1.46D+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= 4.84D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.37D-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= 8.23D-10 6.83D-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 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.61 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15031 Alpha occ. eigenvalues -- -11.15029 -1.10066 -1.03218 -0.95538 -0.87196 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65472 -0.63079 -0.60692 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50793 -0.50759 -0.50294 Alpha occ. eigenvalues -- -0.47904 -0.33731 -0.28091 Alpha virt. eigenvalues -- 0.14405 0.20710 0.27999 0.28799 0.30964 Alpha virt. eigenvalues -- 0.32785 0.33099 0.34123 0.37753 0.38021 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57355 0.88006 0.88853 0.89380 Alpha virt. eigenvalues -- 0.93602 0.97938 0.98260 1.06950 1.07139 Alpha virt. eigenvalues -- 1.07495 1.09158 1.12129 1.14710 1.20033 Alpha virt. eigenvalues -- 1.26129 1.28950 1.29572 1.31548 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40639 1.41961 1.43382 Alpha virt. eigenvalues -- 1.45987 1.48851 1.61269 1.62774 1.67702 Alpha virt. eigenvalues -- 1.77739 1.95911 2.00114 2.28246 2.30891 Alpha virt. eigenvalues -- 2.75473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373186 0.387631 0.397106 0.439010 -0.112821 -0.042367 2 H 0.387631 0.471715 -0.024094 -0.044490 0.003384 -0.002378 3 H 0.397106 -0.024094 0.474331 -0.049670 0.000561 0.002271 4 C 0.439010 -0.044490 -0.049670 5.304073 0.437922 0.407713 5 C -0.112821 0.003384 0.000561 0.437922 5.374389 -0.042410 6 H -0.042367 -0.002378 0.002271 0.407713 -0.042410 0.468736 7 H 0.003385 -0.000062 -0.000042 -0.044467 0.387644 -0.002379 8 H 0.000559 -0.000042 0.001852 -0.049701 0.397096 0.002275 9 C -0.018437 0.000187 0.000461 -0.056118 0.093651 0.000222 10 H 0.000187 0.000000 -0.000011 0.001095 -0.010667 -0.000017 11 H 0.000463 -0.000011 -0.000005 -0.006410 -0.021173 0.000401 12 C -0.055882 0.001084 -0.006416 -0.052899 -0.056174 0.000011 13 C 0.092692 -0.010485 -0.021016 -0.055903 -0.018455 0.000215 14 H 0.000215 -0.000016 0.000400 0.000012 0.000221 0.000004 15 H -0.010501 -0.000294 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020991 -0.000562 0.000959 -0.006410 0.000462 0.000399 7 8 9 10 11 12 1 C 0.003385 0.000559 -0.018437 0.000187 0.000463 -0.055882 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000461 -0.000011 -0.000005 -0.006416 4 C -0.044467 -0.049701 -0.056118 0.001095 -0.006410 -0.052899 5 C 0.387644 0.397096 0.093651 -0.010667 -0.021173 -0.056174 6 H -0.002379 0.002275 0.000222 -0.000017 0.000401 0.000011 7 H 0.471737 -0.024055 -0.010649 -0.000298 -0.000571 0.001096 8 H -0.024055 0.474441 -0.021167 -0.000572 0.000970 -0.006417 9 C -0.010649 -0.021167 5.374292 0.387653 0.397099 0.437947 10 H -0.000298 -0.000572 0.387653 0.471663 -0.024032 -0.044458 11 H -0.000571 0.000970 0.397099 -0.024032 0.474349 -0.049688 12 C 0.001096 -0.006417 0.437947 -0.044458 -0.049688 5.304155 13 C 0.000188 0.000462 -0.112890 0.003386 0.000560 0.438975 14 H -0.000017 0.000402 -0.042412 -0.002376 0.002274 0.407709 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044485 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049727 13 14 15 16 1 C 0.092692 0.000215 -0.010501 -0.020991 2 H -0.010485 -0.000016 -0.000294 -0.000562 3 H -0.021016 0.000400 -0.000563 0.000959 4 C -0.055903 0.000012 0.001083 -0.006410 5 C -0.018455 0.000221 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000399 7 H 0.000188 -0.000017 0.000000 -0.000011 8 H 0.000462 0.000402 -0.000011 -0.000005 9 C -0.112890 -0.042412 0.003386 0.000555 10 H 0.003386 -0.002376 -0.000062 -0.000042 11 H 0.000560 0.002274 -0.000042 0.001855 12 C 0.438975 0.407709 -0.044485 -0.049727 13 C 5.373310 -0.042364 0.387647 0.397111 14 H -0.042364 0.468754 -0.002378 0.002274 15 H 0.387647 -0.002378 0.471684 -0.024078 16 H 0.397111 0.002274 -0.024078 0.474369 Mulliken charges: 1 1 C -0.433437 2 H 0.218433 3 H 0.223877 4 C -0.224842 5 C -0.433819 6 H 0.207320 7 H 0.218501 8 H 0.223914 9 C -0.433780 10 H 0.218551 11 H 0.223962 12 C -0.224831 13 C -0.433432 14 H 0.207299 15 H 0.218443 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008873 4 C -0.017522 5 C 0.008596 9 C 0.008733 12 C -0.017532 13 C 0.008853 APT charges: 1 1 C 0.084212 2 H 0.018241 3 H -0.009685 4 C -0.212748 5 C 0.084248 6 H 0.027433 7 H 0.018022 8 H -0.009787 9 C 0.084269 10 H 0.018095 11 H -0.009698 12 C -0.212888 13 C 0.084293 14 H 0.027463 15 H 0.018253 16 H -0.009724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092768 4 C -0.185315 5 C 0.092484 9 C 0.092665 12 C -0.185425 13 C 0.092823 Electronic spatial extent (au): = 569.6593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3840 YY= -35.6391 ZZ= -36.8764 XY= 0.0112 XZ= 2.0262 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4175 YY= 3.3274 ZZ= 2.0901 XY= 0.0112 XZ= 2.0262 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= -0.0062 ZZZ= 0.0008 XYY= -0.0001 XXY= -0.0091 XXZ= -0.0038 XZZ= 0.0008 YZZ= 0.0001 YYZ= 0.0022 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3073 YYYY= -308.2215 ZZZZ= -86.4980 XXXY= 0.0754 XXXZ= 13.1912 YYYX= 0.0224 YYYZ= -0.0163 ZZZX= 2.6359 ZZZY= -0.0055 XXYY= -111.4365 XXZZ= -73.4146 YYZZ= -68.8249 XXYZ= -0.0051 YYXZ= 4.0222 ZZXY= 0.0023 N-N= 2.317993038275D+02 E-N=-1.001940488560D+03 KE= 2.312283939636D+02 Exact polarizability: 64.134 0.011 70.921 5.820 -0.008 49.760 Approx polarizability: 63.853 0.010 69.164 7.411 -0.012 45.879 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 --- -818.0273 -9.8183 -7.7097 -0.0007 -0.0005 -0.0003 Low frequencies --- 3.4489 209.6237 396.9060 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0708846 2.5587674 0.4536715 Diagonal vibrational hyperpolarizability: -0.0308969 0.2186398 -0.0125339 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 -- -818.0273 209.6237 396.9060 Red. masses -- 9.8879 2.2188 6.7705 Frc consts -- 3.8984 0.0574 0.6284 IR Inten -- 5.8970 1.5806 0.0002 Raman Activ -- 0.0060 0.0000 16.8413 Depolar (P) -- 0.3044 0.6501 0.3873 Depolar (U) -- 0.4667 0.7879 0.5584 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 -0.04 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 0.24 -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 -0.24 -0.01 0.02 11 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.15 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 -- 419.4656 422.0068 497.1262 Red. masses -- 4.3764 1.9982 1.8038 Frc consts -- 0.4537 0.2097 0.2627 IR Inten -- 0.0031 6.3550 0.0000 Raman Activ -- 17.1774 0.0041 3.8758 Depolar (P) -- 0.7500 0.7481 0.5418 Depolar (U) -- 0.8571 0.8559 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.26 0.22 -0.05 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 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 -0.01 0.11 0.01 -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 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.19 -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 -0.25 -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 0.04 0.06 -0.06 0.00 -0.09 0.06 14 1 -0.01 -0.11 0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.3468 575.2858 876.3981 Red. masses -- 1.5773 2.6371 1.5991 Frc consts -- 0.2594 0.5142 0.7237 IR Inten -- 1.2974 0.0000 169.3781 Raman Activ -- 0.0000 36.2667 0.1900 Depolar (P) -- 0.7440 0.7496 0.7226 Depolar (U) -- 0.8532 0.8569 0.8389 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 -0.03 -0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.41 0.02 0.14 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.17 0.04 -0.04 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.39 0.00 0.20 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.40 -0.03 0.13 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.04 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.31 0.03 0.08 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.11 0.02 -0.02 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.13 0.00 -0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.26 0.00 0.15 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.32 -0.03 0.09 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.12 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.8443 905.7428 910.0729 Red. masses -- 1.3953 1.1815 1.1451 Frc consts -- 0.6321 0.5711 0.5588 IR Inten -- 3.3621 30.2274 0.0265 Raman Activ -- 9.5396 0.0015 0.7402 Depolar (P) -- 0.7219 0.3494 0.7500 Depolar (U) -- 0.8385 0.5179 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.26 -0.02 0.14 -0.42 0.02 0.17 0.20 0.11 -0.25 3 1 0.12 0.05 -0.03 -0.18 0.03 0.05 -0.28 -0.19 0.07 4 6 0.09 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.37 0.00 0.14 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.25 0.02 0.14 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 0.12 -0.05 -0.03 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 0.35 0.01 -0.17 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.13 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 0.46 0.00 -0.18 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.35 -0.01 -0.17 0.42 0.02 -0.17 0.20 -0.11 -0.25 16 1 -0.15 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.5569 1087.0969 1097.1553 Red. masses -- 1.2974 1.9474 1.2733 Frc consts -- 0.7946 1.3559 0.9031 IR Inten -- 3.4171 0.0002 38.0921 Raman Activ -- 0.0004 36.6361 0.0005 Depolar (P) -- 0.3286 0.1285 0.3553 Depolar (U) -- 0.4947 0.2277 0.5243 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 -0.22 -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 0.11 -0.14 -0.20 8 1 0.23 -0.29 -0.10 -0.02 -0.09 0.01 -0.24 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 0.11 0.14 -0.20 11 1 -0.23 -0.29 0.10 0.02 -0.09 -0.01 -0.24 -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 0.18 -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 0.23 -0.29 -0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.6026 1135.3218 1137.8202 Red. masses -- 1.0522 1.7029 1.0263 Frc consts -- 0.7605 1.2932 0.7828 IR Inten -- 0.0004 4.2844 2.7910 Raman Activ -- 3.5681 0.0002 0.0005 Depolar (P) -- 0.7500 0.7489 0.3220 Depolar (U) -- 0.8571 0.8565 0.4871 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 0.27 -0.09 -0.24 0.12 -0.05 3 1 0.22 -0.25 -0.02 0.04 -0.02 -0.04 0.36 -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 0.09 -0.31 -0.26 -0.09 0.24 0.12 0.05 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 0.09 -0.32 0.27 -0.10 -0.23 0.12 -0.05 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 -0.01 -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 0.22 0.25 -0.02 0.04 0.02 -0.04 -0.36 -0.18 0.08 19 20 21 A A A Frequencies -- 1165.0932 1222.4547 1247.8059 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0055 1.0310 1.1311 IR Inten -- 0.0001 0.0002 0.0050 Raman Activ -- 21.0356 12.7246 7.6795 Depolar (P) -- 0.6657 0.0874 0.7500 Depolar (U) -- 0.7993 0.1608 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 -0.02 -0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.35 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.34 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 -0.06 -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 0.07 -0.09 8 1 0.16 0.00 -0.01 0.44 -0.03 -0.12 0.32 0.04 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.06 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 11 1 -0.16 0.00 0.01 -0.44 -0.03 0.12 0.32 -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 0.02 -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 0.03 0.02 0.01 -0.35 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.34 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.6764 1367.9177 1391.4789 Red. masses -- 1.3417 1.4591 1.8708 Frc consts -- 1.2703 1.6086 2.1341 IR Inten -- 6.2757 2.9265 0.0000 Raman Activ -- 0.0077 0.0010 23.9167 Depolar (P) -- 0.7496 0.0811 0.2112 Depolar (U) -- 0.8569 0.1501 0.3487 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 -0.22 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.39 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 -0.24 0.03 0.14 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.41 -0.08 0.07 -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 -0.24 -0.03 0.14 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.41 0.08 0.07 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 -0.22 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.39 -0.07 0.06 -0.20 -0.19 -0.02 0.19 0.38 0.03 25 26 27 A A A Frequencies -- 1411.9320 1414.4292 1575.2379 Red. masses -- 1.3675 1.9570 1.4005 Frc consts -- 1.6063 2.3068 2.0475 IR Inten -- 0.0058 1.1649 4.8810 Raman Activ -- 25.9603 0.1339 0.0001 Depolar (P) -- 0.7500 0.7490 0.1856 Depolar (U) -- 0.8571 0.8565 0.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.06 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 2 1 -0.06 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.08 -0.22 0.05 -0.11 0.36 -0.04 0.00 -0.14 -0.03 4 6 0.00 0.07 -0.01 0.07 0.01 0.14 0.00 0.12 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.61 -0.01 0.03 0.05 0.17 0.00 -0.50 0.00 7 1 0.03 -0.04 -0.06 0.22 0.08 0.00 -0.12 -0.19 -0.21 8 1 -0.07 -0.17 -0.04 -0.13 -0.39 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.04 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.03 0.04 -0.06 0.22 -0.09 0.00 0.12 -0.19 0.21 11 1 -0.07 0.17 -0.04 -0.12 0.40 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 -0.01 0.07 -0.01 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.06 -0.04 -0.02 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 -0.01 0.03 -0.05 0.17 0.00 -0.50 0.00 15 1 -0.06 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.22 0.05 -0.11 -0.36 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9755 1677.7526 1679.4311 Red. masses -- 1.2440 1.4326 1.2231 Frc consts -- 1.8903 2.3759 2.0326 IR Inten -- 0.0000 0.2015 11.5310 Raman Activ -- 18.2680 0.0015 0.0036 Depolar (P) -- 0.7500 0.6585 0.7429 Depolar (U) -- 0.8571 0.7941 0.8525 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 -0.31 3 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 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 -0.32 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 -0.02 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 0.28 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.01 -0.10 0.33 -0.03 0.08 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6897 1732.0226 3299.1303 Red. masses -- 1.2185 2.5177 1.0604 Frc consts -- 2.0279 4.4500 6.8002 IR Inten -- 0.0022 0.0000 18.9398 Raman Activ -- 18.7647 3.2766 0.3080 Depolar (P) -- 0.7470 0.7500 0.7338 Depolar (U) -- 0.8552 0.8571 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 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 0.10 0.29 0.15 3 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 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 -0.01 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 0.12 -0.35 0.18 8 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.29 9 6 0.01 -0.05 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 10 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.12 0.34 0.18 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 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 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.30 0.15 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 34 35 36 A A A Frequencies -- 3299.6189 3303.9474 3305.9983 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8392 6.8072 IR Inten -- 0.1158 0.0046 42.1192 Raman Activ -- 48.4310 148.9866 0.0100 Depolar (P) -- 0.7486 0.2684 0.3799 Depolar (U) -- 0.8562 0.4232 0.5506 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 0.12 0.34 0.18 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 3 1 -0.06 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.34 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 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.01 7 1 -0.10 0.30 -0.16 -0.10 0.29 -0.15 0.11 -0.30 0.16 8 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.05 -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 -0.10 -0.29 -0.15 0.11 0.30 0.16 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.29 -0.04 0.01 -0.24 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 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.12 -0.35 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8320 3319.4123 3372.4124 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4689 IR Inten -- 26.5087 0.0001 6.2385 Raman Activ -- 0.0018 319.8848 0.0149 Depolar (P) -- 0.1122 0.1416 0.7018 Depolar (U) -- 0.2018 0.2481 0.8248 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 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 -0.04 0.02 -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 0.30 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 11 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 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 -- 3377.9862 3378.4755 3382.9326 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4926 7.4895 7.4992 IR Inten -- 0.0069 0.0007 43.2491 Raman Activ -- 121.4183 96.5574 0.0182 Depolar (P) -- 0.6509 0.7349 0.6568 Depolar (U) -- 0.7885 0.8472 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 0.01 0.02 0.04 2 1 0.06 0.18 0.09 0.12 0.35 0.17 -0.09 -0.27 -0.13 3 1 0.04 -0.02 0.21 0.07 -0.03 0.47 -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 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.02 0.00 0.05 -0.06 0.00 -0.16 7 1 0.12 -0.36 0.17 -0.06 0.17 -0.08 -0.09 0.26 -0.13 8 1 0.07 0.04 0.45 -0.03 -0.02 -0.23 -0.05 -0.03 -0.35 9 6 0.01 0.01 0.02 0.02 0.03 0.05 0.01 0.02 0.04 10 1 -0.06 -0.17 -0.08 -0.12 -0.36 -0.17 -0.09 -0.28 -0.13 11 1 -0.03 0.02 -0.20 -0.07 0.03 -0.47 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 -0.02 0.00 -0.05 -0.06 0.00 -0.16 15 1 -0.12 0.36 -0.17 0.06 -0.17 0.08 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.45 0.03 0.02 0.24 -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 -- 393.14801 446.98644 729.76455 X 0.99991 0.00073 0.01367 Y -0.00073 1.00000 -0.00001 Z -0.01367 0.00000 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19377 0.11869 Rotational constants (GHZ): 4.59049 4.03757 2.47305 1 imaginary frequencies ignored. Zero-point vibrational energy 400743.1 (Joules/Mol) 95.77990 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 571.06 603.52 607.17 715.25 (Kelvin) 760.17 827.71 1260.94 1261.58 1303.16 1309.39 1466.91 1564.09 1578.56 1593.59 1633.47 1637.07 1676.31 1758.84 1795.31 1823.90 1968.13 2002.03 2031.45 2035.05 2266.41 2310.64 2413.91 2416.32 2418.13 2491.99 4746.71 4747.41 4753.64 4756.59 4772.18 4775.89 4852.14 4860.16 4860.87 4867.28 Zero-point correction= 0.152635 (Hartree/Particle) Thermal correction to Energy= 0.157992 Thermal correction to Enthalpy= 0.158936 Thermal correction to Gibbs Free Energy= 0.124131 Sum of electronic and zero-point Energies= -231.466687 Sum of electronic and thermal Energies= -231.461330 Sum of electronic and thermal Enthalpies= -231.460386 Sum of electronic and thermal Free Energies= -231.495191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.142 20.841 73.253 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.353 Vibrational 97.364 14.879 7.771 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.477 0.974 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.801120D-57 -57.096302 -131.469094 Total V=0 0.129053D+14 13.110769 30.188661 Vib (Bot) 0.213815D-69 -69.669963 -160.421017 Vib (Bot) 1 0.947633D+00 -0.023360 -0.053788 Vib (Bot) 2 0.450079D+00 -0.346711 -0.798332 Vib (Bot) 3 0.418773D+00 -0.378021 -0.870425 Vib (Bot) 4 0.415443D+00 -0.381489 -0.878410 Vib (Bot) 5 0.331449D+00 -0.479584 -1.104282 Vib (Bot) 6 0.303163D+00 -0.518324 -1.193485 Vib (Bot) 7 0.266130D+00 -0.574906 -1.323769 Vib (V=0) 0.344436D+01 0.537109 1.236738 Vib (V=0) 1 0.157145D+01 0.196301 0.452000 Vib (V=0) 2 0.117273D+01 0.069200 0.159338 Vib (V=0) 3 0.115220D+01 0.061530 0.141677 Vib (V=0) 4 0.115007D+01 0.060725 0.139824 Vib (V=0) 5 0.109988D+01 0.041346 0.095203 Vib (V=0) 6 0.108473D+01 0.035321 0.081330 Vib (V=0) 7 0.106641D+01 0.027926 0.064302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128193D+06 5.107863 11.761289 ***** 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 -0.000176807 -0.000370454 0.000043545 5 6 0.000153786 0.000144675 0.000123238 6 1 0.000003435 -0.000019098 0.000000390 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 -0.000045350 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 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259673 RMS 0.000063797 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 --- -0.07444 0.00548 0.01089 0.01452 0.01664 Eigenvalues --- 0.02073 0.02900 0.03083 0.04514 0.04668 Eigenvalues --- 0.04991 0.05233 0.06164 0.06302 0.06420 Eigenvalues --- 0.06666 0.06718 0.06839 0.07164 0.08337 Eigenvalues --- 0.08363 0.08704 0.10439 0.12720 0.13931 Eigenvalues --- 0.16264 0.17270 0.18094 0.36663 0.38833 Eigenvalues --- 0.38928 0.39058 0.39132 0.39254 0.39259 Eigenvalues --- 0.39638 0.39715 0.39821 0.39822 0.47157 Eigenvalues --- 0.51481 0.54395 Eigenvectors required to have negative eigenvalues: R4 R9 R5 R3 R12 1 -0.55191 0.55105 -0.14755 0.14752 -0.14752 R13 D33 D16 D38 D1 1 0.14749 -0.11310 -0.11301 -0.11259 -0.11246 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079474 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R3 2.62537 -0.00023 0.00000 -0.00004 -0.00004 2.62534 R4 3.81831 0.00022 0.00000 -0.00026 -0.00026 3.81805 R5 2.62542 0.00022 0.00000 -0.00008 -0.00008 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R9 3.81343 0.00015 0.00000 0.00462 0.00462 3.81805 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.02997 0.00003 0.00000 0.00005 0.00005 2.03002 R12 2.62529 0.00026 0.00000 0.00004 0.00004 2.62534 R13 2.62529 -0.00019 0.00000 0.00004 0.00004 2.62534 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 A1 1.98640 0.00003 0.00000 0.00011 0.00011 1.98651 A2 2.07705 -0.00002 0.00000 0.00003 0.00003 2.07707 A3 1.75563 -0.00002 0.00000 -0.00035 -0.00035 1.75528 A4 2.07534 -0.00002 0.00000 -0.00060 -0.00060 2.07474 A5 1.68281 -0.00004 0.00000 0.00035 0.00035 1.68316 A6 1.77683 0.00008 0.00000 0.00079 0.00079 1.77762 A7 2.10335 -0.00004 0.00000 -0.00020 -0.00020 2.10314 A8 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A9 2.06270 0.00002 0.00000 0.00013 0.00013 2.06283 A10 2.07686 -0.00001 0.00000 0.00021 0.00021 2.07708 A11 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07474 A12 1.77820 -0.00001 0.00000 -0.00058 -0.00058 1.77762 A13 1.98639 -0.00001 0.00000 0.00012 0.00012 1.98651 A14 1.75528 0.00002 0.00000 0.00000 0.00000 1.75528 A15 1.68346 0.00006 0.00000 -0.00030 -0.00030 1.68316 A16 1.75472 0.00004 0.00000 0.00056 0.00056 1.75528 A17 1.68311 0.00009 0.00000 0.00005 0.00005 1.68316 A18 1.77796 -0.00001 0.00000 -0.00033 -0.00033 1.77762 A19 1.98665 -0.00002 0.00000 -0.00014 -0.00014 1.98651 A20 2.07707 -0.00002 0.00000 0.00000 0.00000 2.07708 A21 2.07476 -0.00002 0.00000 -0.00001 -0.00001 2.07475 A22 2.10314 -0.00002 0.00000 0.00000 0.00000 2.10314 A23 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A24 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A25 1.77704 0.00003 0.00000 0.00058 0.00058 1.77762 A26 1.75559 0.00000 0.00000 -0.00030 -0.00030 1.75529 A27 1.68320 -0.00005 0.00000 -0.00004 -0.00004 1.68316 A28 2.07707 -0.00002 0.00000 0.00000 0.00000 2.07707 A29 2.07484 0.00002 0.00000 -0.00009 -0.00009 2.07474 A30 1.98657 0.00001 0.00000 -0.00006 -0.00006 1.98651 D1 -3.10244 0.00003 0.00000 -0.00024 -0.00024 -3.10268 D2 -0.31519 0.00000 0.00000 -0.00038 -0.00038 -0.31557 D3 0.62447 0.00005 0.00000 0.00057 0.00057 0.62504 D4 -2.87146 0.00002 0.00000 0.00043 0.00043 -2.87103 D5 -1.19474 0.00005 0.00000 -0.00013 -0.00013 -1.19487 D6 1.59251 0.00002 0.00000 -0.00027 -0.00027 1.59224 D7 3.10467 0.00002 0.00000 -0.00013 -0.00013 3.10454 D8 -1.03358 0.00001 0.00000 -0.00003 -0.00003 -1.03361 D9 0.98681 0.00000 0.00000 -0.00017 -0.00017 0.98664 D10 -1.15839 0.00003 0.00000 0.00000 0.00000 -1.15839 D11 0.98654 0.00002 0.00000 0.00010 0.00010 0.98664 D12 3.00694 0.00002 0.00000 -0.00004 -0.00004 3.00690 D13 0.95982 0.00002 0.00000 -0.00031 -0.00031 0.95950 D14 3.10475 0.00002 0.00000 -0.00022 -0.00022 3.10454 D15 -1.15804 0.00001 0.00000 -0.00035 -0.00035 -1.15839 D16 3.10308 0.00001 0.00000 -0.00040 -0.00040 3.10268 D17 -0.62558 -0.00006 0.00000 0.00055 0.00055 -0.62503 D18 1.19498 0.00000 0.00000 -0.00011 -0.00011 1.19487 D19 0.31581 0.00005 0.00000 -0.00024 -0.00024 0.31557 D20 2.87033 -0.00003 0.00000 0.00070 0.00070 2.87104 D21 -1.59229 0.00003 0.00000 0.00005 0.00005 -1.59224 D22 -3.10409 0.00000 0.00000 -0.00044 -0.00044 -3.10453 D23 1.15883 -0.00001 0.00000 -0.00043 -0.00043 1.15839 D24 -0.95915 -0.00001 0.00000 -0.00035 -0.00035 -0.95950 D25 1.03408 0.00001 0.00000 -0.00046 -0.00046 1.03362 D26 -0.98618 0.00000 0.00000 -0.00046 -0.00046 -0.98664 D27 -3.10416 0.00000 0.00000 -0.00037 -0.00037 -3.10453 D28 -0.98613 0.00000 0.00000 -0.00051 -0.00051 -0.98664 D29 -3.00640 -0.00001 0.00000 -0.00050 -0.00050 -3.00690 D30 1.15881 -0.00001 0.00000 -0.00042 -0.00042 1.15839 D31 1.19525 0.00000 0.00000 -0.00038 -0.00038 1.19487 D32 -1.59157 0.00003 0.00000 -0.00067 -0.00067 -1.59224 D33 3.10260 0.00004 0.00000 0.00008 0.00008 3.10268 D34 0.31577 0.00007 0.00000 -0.00021 -0.00021 0.31556 D35 -0.62481 -0.00009 0.00000 -0.00022 -0.00022 -0.62503 D36 2.87155 -0.00006 0.00000 -0.00051 -0.00051 2.87104 D37 -1.19525 0.00007 0.00000 0.00038 0.00038 -1.19487 D38 -3.10304 0.00006 0.00000 0.00036 0.00036 -3.10268 D39 0.62438 0.00003 0.00000 0.00066 0.00066 0.62503 D40 1.59154 0.00005 0.00000 0.00070 0.00070 1.59224 D41 -0.31625 0.00003 0.00000 0.00068 0.00068 -0.31557 D42 -2.87201 0.00001 0.00000 0.00098 0.00098 -2.87103 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-4.144956D-07 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,-0.978630884,-1.2050994369,0.2569828241|H,- 1.3039366578,-2.1241750374,-0.1982692311|H,-0.8238923905,-1.2774382065 ,1.31754081|C,-1.4117843078,0.0017795345,-0.2777520967|C,-0.9742242726 ,1.2074259774,0.2562327445|H,-1.8036977453,0.0022353984,-1.2796815165| H,-1.2967616285,2.1273045801,-0.1993634195|H,-0.8204372488,1.279392377 ,1.3170071376|C,0.9775802399,1.2049201377,-0.2563147982|H,1.3019035307 ,2.1240883273,0.1994323241|H,0.8236223071,1.277161547,-1.3169811885|C, 1.4117494761,-0.0017728146,0.2779071393|C,0.9754517552,-1.207373059,-0 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KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 12:28:56 2014.