Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11048. 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 26-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tu torial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity genchk -------------------------------------------------------------- 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=9,16=1,25=1,30=1,71=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=9,16=1,25=1,30=1,71=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 -1.06986 -1.21068 0.25333 C -1.44459 0.0041 -0.30784 H -1.36588 -2.12985 -0.21734 H -0.91195 -1.27597 1.31286 H -1.80523 0.00092 -1.3216 C -1.09412 1.2062 0.25315 H -1.36727 2.12917 -0.22312 H -0.89676 1.27396 1.30507 C 1.07024 -1.21043 -0.25329 C 1.44453 0.00454 0.30781 H 1.36673 -2.12945 0.21742 H 0.91264 -1.27593 -1.31287 H 1.8052 0.00147 1.32155 C 1.09375 1.20657 -0.25318 H 1.36648 2.12963 0.22319 H 0.89632 1.27425 -1.30504 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.24D+00. The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.0732 estimate D2E/DX2 ! ! R4 R(1,9) 2.1993 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.076 estimate D2E/DX2 ! ! R6 R(2,6) 1.3721 estimate D2E/DX2 ! ! R7 R(6,7) 1.0739 estimate D2E/DX2 ! ! R8 R(6,8) 1.0724 estimate D2E/DX2 ! ! R9 R(6,14) 2.2457 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3896 estimate D2E/DX2 ! ! R11 R(9,11) 1.0743 estimate D2E/DX2 ! ! R12 R(9,12) 1.0732 estimate D2E/DX2 ! ! R13 R(10,13) 1.076 estimate D2E/DX2 ! ! R14 R(10,14) 1.3721 estimate D2E/DX2 ! ! R15 R(14,15) 1.0739 estimate D2E/DX2 ! ! R16 R(14,16) 1.0724 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7853 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.4416 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.7462 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.8997 estimate D2E/DX2 ! ! A5 A(3,1,9) 99.6314 estimate D2E/DX2 ! ! A6 A(4,1,9) 94.8329 estimate D2E/DX2 ! ! A7 A(1,2,5) 117.9219 estimate D2E/DX2 ! ! A8 A(1,2,6) 122.1343 estimate D2E/DX2 ! ! A9 A(5,2,6) 118.2559 estimate D2E/DX2 ! ! A10 A(2,6,7) 120.4429 estimate D2E/DX2 ! ! A11 A(2,6,8) 120.2262 estimate D2E/DX2 ! ! A12 A(2,6,14) 99.022 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.3094 estimate D2E/DX2 ! ! A14 A(7,6,14) 98.4917 estimate D2E/DX2 ! ! A15 A(8,6,14) 92.3987 estimate D2E/DX2 ! ! A16 A(1,9,10) 99.7405 estimate D2E/DX2 ! ! A17 A(1,9,11) 99.6442 estimate D2E/DX2 ! ! A18 A(1,9,12) 94.8483 estimate D2E/DX2 ! ! A19 A(10,9,11) 119.7818 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.4424 estimate D2E/DX2 ! ! A21 A(11,9,12) 114.8921 estimate D2E/DX2 ! ! A22 A(9,10,13) 117.9173 estimate D2E/DX2 ! ! A23 A(9,10,14) 122.141 estimate D2E/DX2 ! ! A24 A(13,10,14) 118.2551 estimate D2E/DX2 ! ! A25 A(6,14,10) 99.018 estimate D2E/DX2 ! ! A26 A(6,14,15) 98.4846 estimate D2E/DX2 ! ! A27 A(6,14,16) 92.3952 estimate D2E/DX2 ! ! A28 A(10,14,15) 120.4444 estimate D2E/DX2 ! ! A29 A(10,14,16) 120.2245 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.3155 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -15.128 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9441 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -166.7847 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 28.2875 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 91.9642 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -72.9636 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 54.9916 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 177.6996 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -66.0118 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 177.7012 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -59.5908 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 56.6977 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -66.0083 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 56.6997 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 172.9883 estimate D2E/DX2 ! ! D16 D(1,2,6,7) 177.7228 estimate D2E/DX2 ! ! D17 D(1,2,6,8) -25.8854 estimate D2E/DX2 ! ! D18 D(1,2,6,14) 72.2524 estimate D2E/DX2 ! ! D19 D(5,2,6,7) 12.843 estimate D2E/DX2 ! ! D20 D(5,2,6,8) 169.2349 estimate D2E/DX2 ! ! D21 D(5,2,6,14) -92.6273 estimate D2E/DX2 ! ! D22 D(2,6,14,10) -54.9879 estimate D2E/DX2 ! ! D23 D(2,6,14,15) -177.8347 estimate D2E/DX2 ! ! D24 D(2,6,14,16) 66.1283 estimate D2E/DX2 ! ! D25 D(7,6,14,10) -177.8363 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 59.3168 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.7202 estimate D2E/DX2 ! ! D28 D(8,6,14,10) 66.1313 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.7155 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -172.7525 estimate D2E/DX2 ! ! D31 D(1,9,10,13) 91.9698 estimate D2E/DX2 ! ! D32 D(1,9,10,14) -72.9633 estimate D2E/DX2 ! ! D33 D(11,9,10,13) -15.1329 estimate D2E/DX2 ! ! D34 D(11,9,10,14) 179.934 estimate D2E/DX2 ! ! D35 D(12,9,10,13) -166.7641 estimate D2E/DX2 ! ! D36 D(12,9,10,14) 28.3027 estimate D2E/DX2 ! ! D37 D(9,10,14,6) 72.2531 estimate D2E/DX2 ! ! D38 D(9,10,14,15) 177.7128 estimate D2E/DX2 ! ! D39 D(9,10,14,16) -25.8776 estimate D2E/DX2 ! ! D40 D(13,10,14,6) -92.6314 estimate D2E/DX2 ! ! D41 D(13,10,14,15) 12.8282 estimate D2E/DX2 ! ! D42 D(13,10,14,16) 169.2378 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 -1.069864 -1.210679 0.253326 2 6 0 -1.444587 0.004098 -0.307837 3 1 0 -1.365878 -2.129854 -0.217340 4 1 0 -0.911955 -1.275970 1.312860 5 1 0 -1.805227 0.000919 -1.321596 6 6 0 -1.094122 1.206197 0.253151 7 1 0 -1.367275 2.129169 -0.223116 8 1 0 -0.896765 1.273963 1.305074 9 6 0 1.070244 -1.210432 -0.253294 10 6 0 1.444534 0.004544 0.307806 11 1 0 1.366728 -2.129451 0.217419 12 1 0 0.912638 -1.275930 -1.312866 13 1 0 1.805202 0.001468 1.321549 14 6 0 1.093752 1.206573 -0.253176 15 1 0 1.366476 2.129631 0.223191 16 1 0 0.896316 1.274248 -1.305037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389606 0.000000 3 H 1.074259 2.137320 0.000000 4 H 1.073224 2.132821 1.810159 0.000000 5 H 2.118752 1.076001 2.439796 3.060839 0.000000 6 C 2.416998 1.372070 3.380008 2.705055 2.106702 7 H 3.386745 2.128165 4.259028 3.763178 2.434730 8 H 2.703624 2.124653 3.758162 2.549990 3.057015 9 C 2.199256 2.793283 2.604097 2.527102 3.298026 10 C 2.793194 2.953987 3.567892 2.864069 3.635370 11 H 2.604306 3.568111 2.766975 2.668485 4.119265 12 H 2.527356 2.864448 2.668520 3.197433 3.002867 13 H 3.297940 3.635386 4.119036 3.002476 4.474529 14 C 3.283427 2.809289 4.145216 3.555045 3.316505 15 H 4.134530 3.563981 5.079669 4.239899 4.120374 16 H 3.531179 2.843857 4.229482 4.077602 2.986634 6 7 8 9 10 6 C 0.000000 7 H 1.073927 0.000000 8 H 1.072421 1.813319 0.000000 9 C 3.283453 4.134651 3.531268 0.000000 10 C 2.809223 3.564012 2.843879 1.389638 0.000000 11 H 4.145312 5.079831 4.229612 1.074276 2.137325 12 H 3.555341 4.240313 4.077929 1.073231 2.132864 13 H 3.316463 4.120402 2.986660 2.118724 1.075995 14 C 2.245699 2.628448 2.528803 2.417119 1.372087 15 H 2.628340 2.769943 2.650452 3.386859 2.128203 16 H 2.528720 2.650526 3.166673 2.703710 2.124607 11 12 13 14 15 11 H 0.000000 12 H 1.810102 0.000000 13 H 2.439708 3.060811 0.000000 14 C 3.380094 2.705286 2.106703 0.000000 15 H 4.259086 3.763415 2.434738 1.073936 0.000000 16 H 3.758235 2.550243 3.056959 1.072368 1.813343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069864 1.210679 -0.253326 2 6 0 -1.444587 -0.004097 0.307837 3 1 0 -1.365878 2.129855 0.217340 4 1 0 -0.911955 1.275970 -1.312860 5 1 0 -1.805227 -0.000919 1.321596 6 6 0 -1.094123 -1.206197 -0.253151 7 1 0 -1.367275 -2.129169 0.223116 8 1 0 -0.896765 -1.273963 -1.305074 9 6 0 1.070244 1.210432 0.253294 10 6 0 1.444534 -0.004544 -0.307806 11 1 0 1.366728 2.129451 -0.217419 12 1 0 0.912638 1.275930 1.312866 13 1 0 1.805202 -0.001468 -1.321549 14 6 0 1.093752 -1.206573 0.253176 15 1 0 1.366476 -2.129631 -0.223191 16 1 0 0.896316 -1.274248 1.305037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572125 3.6187969 2.3115991 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 227.1986791109 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= 1.09D-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=4724521. 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) = -231.614461864 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17202 -11.17130 -11.16838 -11.16764 -11.15333 Alpha occ. eigenvalues -- -11.15330 -1.08837 -1.04022 -0.93855 -0.88024 Alpha occ. eigenvalues -- -0.75748 -0.74717 -0.65294 -0.63751 -0.60296 Alpha occ. eigenvalues -- -0.57954 -0.52969 -0.51364 -0.50353 -0.49539 Alpha occ. eigenvalues -- -0.47910 -0.30543 -0.29706 Alpha virt. eigenvalues -- 0.15313 0.17174 0.28199 0.28799 0.31366 Alpha virt. eigenvalues -- 0.31752 0.32701 0.32970 0.37674 0.38196 Alpha virt. eigenvalues -- 0.38733 0.38767 0.41714 0.53981 0.54002 Alpha virt. eigenvalues -- 0.58337 0.58763 0.87367 0.87932 0.88684 Alpha virt. eigenvalues -- 0.93190 0.98304 0.99910 1.05930 1.07077 Alpha virt. eigenvalues -- 1.07167 1.08174 1.11441 1.13367 1.17979 Alpha virt. eigenvalues -- 1.24006 1.30041 1.30418 1.31673 1.33970 Alpha virt. eigenvalues -- 1.34786 1.38082 1.40347 1.40955 1.43301 Alpha virt. eigenvalues -- 1.46189 1.51290 1.60690 1.64365 1.65983 Alpha virt. eigenvalues -- 1.75664 1.85514 1.96867 2.22564 2.25850 Alpha virt. eigenvalues -- 2.64737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297380 0.426470 0.389168 0.395958 -0.040358 -0.105156 2 C 0.426470 5.270027 -0.045834 -0.051642 0.405661 0.455813 3 H 0.389168 -0.045834 0.472204 -0.023689 -0.002107 0.003060 4 H 0.395958 -0.051642 -0.023689 0.471091 0.002172 0.000693 5 H -0.040358 0.405661 -0.002107 0.002172 0.463657 -0.041111 6 C -0.105156 0.455813 0.003060 0.000693 -0.041111 5.297394 7 H 0.002994 -0.046713 -0.000057 -0.000015 -0.002120 0.390591 8 H 0.000469 -0.051997 -0.000013 0.001807 0.002198 0.398187 9 C 0.116754 -0.035773 -0.007202 -0.011626 0.000184 -0.016413 10 C -0.035782 -0.036656 0.000497 -0.003277 0.000026 -0.032825 11 H -0.007198 0.000497 -0.000008 -0.000196 -0.000007 0.000122 12 H -0.011617 -0.003274 -0.000196 0.000492 0.000244 0.000310 13 H 0.000185 0.000026 -0.000007 0.000245 0.000003 0.000071 14 C -0.016414 -0.032825 0.000122 0.000310 0.000072 0.076234 15 H 0.000107 0.000440 0.000000 -0.000005 -0.000006 -0.005141 16 H 0.000296 -0.003634 -0.000005 0.000003 0.000258 -0.010305 7 8 9 10 11 12 1 C 0.002994 0.000469 0.116754 -0.035782 -0.007198 -0.011617 2 C -0.046713 -0.051997 -0.035773 -0.036656 0.000497 -0.003274 3 H -0.000057 -0.000013 -0.007202 0.000497 -0.000008 -0.000196 4 H -0.000015 0.001807 -0.011626 -0.003277 -0.000196 0.000492 5 H -0.002120 0.002198 0.000184 0.000026 -0.000007 0.000244 6 C 0.390591 0.398187 -0.016413 -0.032825 0.000122 0.000310 7 H 0.469681 -0.023451 0.000107 0.000440 0.000000 -0.000005 8 H -0.023451 0.467510 0.000296 -0.003635 -0.000005 0.000003 9 C 0.000107 0.000296 5.297393 0.426471 0.389164 0.395949 10 C 0.000440 -0.003635 0.426471 5.270007 -0.045836 -0.051636 11 H 0.000000 -0.000005 0.389164 -0.045836 0.472241 -0.023701 12 H -0.000005 0.000003 0.395949 -0.051636 -0.023701 0.471117 13 H -0.000006 0.000258 -0.040367 0.405659 -0.002109 0.002173 14 C -0.005140 -0.010306 -0.105123 0.455820 0.003060 0.000692 15 H -0.000051 -0.000232 0.002992 -0.046710 -0.000057 -0.000015 16 H -0.000232 0.000475 0.000471 -0.052002 -0.000013 0.001807 13 14 15 16 1 C 0.000185 -0.016414 0.000107 0.000296 2 C 0.000026 -0.032825 0.000440 -0.003634 3 H -0.000007 0.000122 0.000000 -0.000005 4 H 0.000245 0.000310 -0.000005 0.000003 5 H 0.000003 0.000072 -0.000006 0.000258 6 C 0.000071 0.076234 -0.005141 -0.010305 7 H -0.000006 -0.005140 -0.000051 -0.000232 8 H 0.000258 -0.010306 -0.000232 0.000475 9 C -0.040367 -0.105123 0.002992 0.000471 10 C 0.405659 0.455820 -0.046710 -0.052002 11 H -0.002109 0.003060 -0.000057 -0.000013 12 H 0.002173 0.000692 -0.000015 0.001807 13 H 0.463674 -0.041114 -0.002119 0.002198 14 C -0.041114 5.297391 0.390590 0.398190 15 H -0.002119 0.390590 0.469665 -0.023444 16 H 0.002198 0.398190 -0.023444 0.467484 Mulliken charges: 1 1 C -0.413256 2 C -0.250585 3 H 0.214066 4 H 0.217678 5 H 0.211234 6 C -0.411525 7 H 0.213979 8 H 0.218436 9 C -0.413279 10 C -0.250559 11 H 0.214045 12 H 0.217658 13 H 0.211229 14 C -0.411558 15 H 0.213986 16 H 0.218453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018488 2 C -0.039352 6 C 0.020889 9 C 0.018424 10 C -0.039330 14 C 0.020880 Electronic spatial extent (au): = 598.1116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0025 Z= -0.0001 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9163 YY= -35.6287 ZZ= -36.5844 XY= 0.0019 XZ= -1.8976 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2065 YY= 3.0811 ZZ= 2.1254 XY= 0.0019 XZ= -1.8976 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.3856 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.4126 XXZ= 0.0005 XZZ= 0.0002 YZZ= -0.0329 YYZ= 0.0000 XYZ= 0.0930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.9962 YYYY= -307.8770 ZZZZ= -87.1564 XXXY= 0.0145 XXXZ= -13.6541 YYYX= 0.0046 YYYZ= 0.0043 ZZZX= -2.5983 ZZZY= 0.0010 XXYY= -117.0954 XXZZ= -79.4767 YYZZ= -68.7786 XXYZ= 0.0019 YYXZ= -4.1450 ZZXY= 0.0014 N-N= 2.271986791109D+02 E-N=-9.926599034561D+02 KE= 2.311032420503D+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 0.018313255 -0.000030531 -0.004302321 2 6 0.000006390 0.000089907 -0.000001207 3 1 -0.000007853 0.000003288 -0.000004313 4 1 -0.000018363 -0.000005310 0.000003159 5 1 -0.000003649 -0.000009591 0.000003502 6 6 0.005964243 -0.000053985 -0.001378188 7 1 0.000004245 0.000006012 -0.000001822 8 1 0.000011141 -0.000005579 -0.000041071 9 6 -0.018276510 -0.000006657 0.004293077 10 6 0.000004596 0.000087931 -0.000009588 11 1 -0.000008618 0.000013121 0.000011845 12 1 -0.000002636 0.000004597 0.000000150 13 1 0.000000568 -0.000005423 0.000005276 14 6 -0.005979820 -0.000090054 0.001427694 15 1 0.000005145 -0.000003153 -0.000008663 16 1 -0.000012135 0.000005426 0.000002469 ------------------------------------------------------------------- Cartesian Forces: Max 0.018313255 RMS 0.004035380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017904976 RMS 0.002076741 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071787 RMS(Int)= 0.00014026 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068667 -1.210638 0.253038 2 6 0 -1.443961 0.004067 -0.307923 3 1 0 -1.364403 -2.129857 -0.217716 4 1 0 -0.910711 -1.275950 1.312563 5 1 0 -1.804645 0.000842 -1.321667 6 6 0 -1.094010 1.206231 0.253230 7 1 0 -1.367487 2.129164 -0.222926 8 1 0 -0.896609 1.273982 1.305146 9 6 0 1.069047 -1.210390 -0.253005 10 6 0 1.443908 0.004514 0.307893 11 1 0 1.365254 -2.129454 0.217795 12 1 0 0.911394 -1.275910 -1.312570 13 1 0 1.804620 0.001391 1.321620 14 6 0 1.093640 1.206607 -0.253255 15 1 0 1.366688 2.129627 0.223001 16 1 0 0.896160 1.274267 -1.305109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389615 0.000000 3 H 1.074259 2.137312 0.000000 4 H 1.073224 2.132786 1.810179 0.000000 5 H 2.118736 1.076001 2.439754 3.060798 0.000000 6 C 2.417002 1.372063 3.379998 2.704997 2.106719 7 H 3.386755 2.128171 4.259026 3.763133 2.434768 8 H 2.703677 2.124682 3.758199 2.549981 3.057052 9 C 2.196793 2.791618 2.601604 2.524825 3.296548 10 C 2.791530 2.952799 3.566289 2.862373 3.634361 11 H 2.601814 3.566508 2.764181 2.665896 4.117810 12 H 2.525080 2.862753 2.665930 3.195526 3.001174 13 H 3.296462 3.634377 4.117582 3.000784 4.473674 14 C 3.282526 2.808649 4.144302 3.554194 3.315936 15 H 4.133911 3.563655 5.079005 4.239297 4.120083 16 H 3.530314 2.843230 4.228550 4.076837 2.986007 6 7 8 9 10 6 C 0.000000 7 H 1.073927 0.000000 8 H 1.072421 1.813303 0.000000 9 C 3.282552 4.134033 3.530403 0.000000 10 C 2.808584 3.563686 2.843252 1.389647 0.000000 11 H 4.144397 5.079167 4.228680 1.074276 2.137317 12 H 3.554490 4.239712 4.077163 1.073231 2.132829 13 H 3.315894 4.120110 2.986033 2.118709 1.075995 14 C 2.245516 2.628532 2.528684 2.417123 1.372080 15 H 2.628424 2.770301 2.650600 3.386869 2.128209 16 H 2.528602 2.650673 3.166615 2.703763 2.124636 11 12 13 14 15 11 H 0.000000 12 H 1.810122 0.000000 13 H 2.439666 3.060769 0.000000 14 C 3.380084 2.705228 2.106720 0.000000 15 H 4.259084 3.763370 2.434776 1.073936 0.000000 16 H 3.758271 2.550234 3.056995 1.072368 1.813327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068666 1.210648 -0.253038 2 6 0 -1.443961 -0.004056 0.307923 3 1 0 -1.364402 2.129868 0.217716 4 1 0 -0.910710 1.275960 -1.312563 5 1 0 -1.804645 -0.000831 1.321667 6 6 0 -1.094011 -1.206221 -0.253230 7 1 0 -1.367489 -2.129154 0.222926 8 1 0 -0.896609 -1.273972 -1.305146 9 6 0 1.069048 1.210399 0.253005 10 6 0 1.443908 -0.004505 -0.307893 11 1 0 1.365255 2.129463 -0.217795 12 1 0 0.911394 1.275920 1.312570 13 1 0 1.804620 -0.001382 -1.321620 14 6 0 1.093639 -1.206598 0.253255 15 1 0 1.366687 -2.129618 -0.223001 16 1 0 0.896159 -1.274258 1.305109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572978 3.6221417 2.3129516 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 227.2377489081 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000012 0.000000 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=4724521. 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) = -231.614551241 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 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 0.018515850 -0.000158306 -0.004244795 2 6 -0.000119777 0.000365802 0.000003523 3 1 -0.000052379 0.000001877 0.000015815 4 1 -0.000098839 -0.000017341 0.000020980 5 1 -0.000001697 -0.000001610 0.000001993 6 6 0.005772209 -0.000193739 -0.001420975 7 1 0.000019066 0.000006324 -0.000013132 8 1 0.000025067 -0.000008863 -0.000047084 9 6 -0.018478987 -0.000134449 0.004235521 10 6 0.000130706 0.000363868 -0.000014325 11 1 0.000035865 0.000011736 -0.000008278 12 1 0.000077808 -0.000007403 -0.000017638 13 1 -0.000001382 0.000002559 0.000006779 14 6 -0.005787763 -0.000229742 0.001470488 15 1 -0.000009686 -0.000002851 0.000002642 16 1 -0.000026061 0.000002138 0.000008486 ------------------------------------------------------------------- Cartesian Forces: Max 0.018515850 RMS 0.004061308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017845612 RMS 0.002066060 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072040 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069751 -1.210721 0.253406 2 6 0 -1.443952 0.004128 -0.307923 3 1 0 -1.366084 -2.129852 -0.217145 4 1 0 -0.911794 -1.275990 1.312934 5 1 0 -1.804638 0.000997 -1.321667 6 6 0 -1.092924 1.206163 0.252868 7 1 0 -1.365793 2.129174 -0.223486 8 1 0 -0.895517 1.273944 1.304781 9 6 0 1.070131 -1.210473 -0.253374 10 6 0 1.443899 0.004574 0.307893 11 1 0 1.366934 -2.129448 0.217225 12 1 0 0.912477 -1.275950 -1.312941 13 1 0 1.804613 0.001545 1.321620 14 6 0 1.092553 1.206539 -0.252893 15 1 0 1.364994 2.129635 0.223561 16 1 0 0.895069 1.274229 -1.304744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389595 0.000000 3 H 1.074259 2.137328 0.000000 4 H 1.073224 2.132856 1.810139 0.000000 5 H 2.118767 1.076001 2.439838 3.060880 0.000000 6 C 2.416995 1.372078 3.380018 2.705113 2.106685 7 H 3.386734 2.128159 4.259030 3.763223 2.434692 8 H 2.703573 2.124625 3.758127 2.549999 3.056980 9 C 2.199073 2.792641 2.604172 2.526983 3.297454 10 C 2.792552 2.952781 3.567554 2.863432 3.634346 11 H 2.604381 3.567773 2.767320 2.668627 4.118962 12 H 2.527237 2.863812 2.668661 3.197372 3.002230 13 H 3.297368 3.634363 4.118734 3.001839 4.473662 14 C 3.282536 2.807611 4.144596 3.554177 3.315016 15 H 4.133625 3.562364 5.079000 4.238960 4.118908 16 H 3.530343 2.842152 4.228882 4.076838 2.984933 6 7 8 9 10 6 C 0.000000 7 H 1.073927 0.000000 8 H 1.072421 1.813334 0.000000 9 C 3.282563 4.133747 3.530432 0.000000 10 C 2.807546 3.562395 2.842175 1.389627 0.000000 11 H 4.144692 5.079162 4.229012 1.074276 2.137334 12 H 3.554473 4.239375 4.077165 1.073231 2.132899 13 H 3.314974 4.118936 2.984960 2.118740 1.075995 14 C 2.243235 2.625945 2.526523 2.417116 1.372095 15 H 2.625837 2.767138 2.647859 3.386848 2.128197 16 H 2.526441 2.647933 3.164778 2.703658 2.124579 11 12 13 14 15 11 H 0.000000 12 H 1.810082 0.000000 13 H 2.439751 3.060851 0.000000 14 C 3.380104 2.705344 2.106686 0.000000 15 H 4.259088 3.763459 2.434700 1.073936 0.000000 16 H 3.758199 2.550252 3.056923 1.072368 1.813358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069749 1.210712 -0.253406 2 6 0 -1.443952 -0.004136 0.307923 3 1 0 -1.366081 2.129843 0.217145 4 1 0 -0.911792 1.275981 -1.312934 5 1 0 -1.804638 -0.001004 1.321667 6 6 0 -1.092925 -1.206172 -0.252868 7 1 0 -1.365796 -2.129182 0.223486 8 1 0 -0.895519 -1.273953 -1.304781 9 6 0 1.070132 1.210462 0.253374 10 6 0 1.443899 -0.004586 -0.307893 11 1 0 1.366937 2.129436 -0.217225 12 1 0 0.912479 1.275939 1.312941 13 1 0 1.804613 -0.001558 -1.321620 14 6 0 1.092552 -1.206550 0.252893 15 1 0 1.364992 -2.129647 -0.223561 16 1 0 0.895067 -1.274240 1.304744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572539 3.6221926 2.3129637 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 227.2375416684 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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=4724521. 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) = -231.614496801 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 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 0.018124492 0.000104125 -0.004343494 2 6 -0.000122552 -0.000174436 0.000006725 3 1 0.000008084 0.000003486 -0.000016889 4 1 -0.000004333 -0.000000516 -0.000002369 5 1 -0.000000242 -0.000017217 0.000001719 6 6 0.006131522 0.000065953 -0.001316346 7 1 -0.000032650 0.000007269 0.000015494 8 1 -0.000068142 0.000005507 -0.000023880 9 6 -0.018087801 0.000128053 0.004334246 10 6 0.000133620 -0.000176385 -0.000017505 11 1 -0.000024551 0.000013314 0.000024425 12 1 -0.000016685 0.000009389 0.000005677 13 1 -0.000002839 -0.000013050 0.000007053 14 6 -0.006147125 0.000029847 0.001365851 15 1 0.000042056 -0.000001879 -0.000025980 16 1 0.000067146 0.000016541 -0.000014725 ------------------------------------------------------------------- Cartesian Forces: Max 0.018124492 RMS 0.004011552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017750920 RMS 0.002058304 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 --- -0.04803 0.00786 0.01513 0.01776 0.02379 Eigenvalues --- 0.02415 0.03567 0.04695 0.05992 0.06126 Eigenvalues --- 0.06129 0.06351 0.06698 0.07114 0.07328 Eigenvalues --- 0.07929 0.07938 0.08047 0.08249 0.08307 Eigenvalues --- 0.08926 0.09364 0.11139 0.13863 0.15222 Eigenvalues --- 0.15512 0.16904 0.22052 0.36482 0.36483 Eigenvalues --- 0.36695 0.36697 0.36737 0.36738 0.36825 Eigenvalues --- 0.36826 0.36926 0.36933 0.44225 0.47055 Eigenvalues --- 0.49432 0.50123 Eigenvectors required to have negative eigenvalues: R4 R9 A16 A3 A25 1 -0.63662 0.59839 0.11412 0.11409 -0.11122 A12 R10 R1 D1 D33 1 -0.11122 0.09223 0.09223 -0.08981 -0.08977 RFO step: Lambda0=1.391808902D-03 Lambda=-8.23326466D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.02770284 RMS(Int)= 0.00623570 Iteration 2 RMS(Cart)= 0.00866865 RMS(Int)= 0.00022009 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00021991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 0.00007 0.00000 -0.00853 -0.00851 2.61746 R2 2.03006 0.00000 0.00000 0.00044 0.00044 2.03050 R3 2.02810 0.00000 0.00000 -0.00014 -0.00014 2.02796 R4 4.15599 -0.01790 0.00000 -0.13231 -0.13230 4.02369 R5 2.03335 0.00000 0.00000 0.00013 0.00013 2.03348 R6 2.59284 -0.00009 0.00000 0.01183 0.01181 2.60465 R7 2.02943 0.00000 0.00000 0.00052 0.00052 2.02995 R8 2.02658 -0.00004 0.00000 0.00016 0.00016 2.02674 R9 4.24376 -0.00703 0.00000 -0.26051 -0.26053 3.98323 R10 2.62603 0.00005 0.00000 -0.00856 -0.00854 2.61749 R11 2.03009 -0.00001 0.00000 0.00042 0.00042 2.03051 R12 2.02811 0.00000 0.00000 -0.00014 -0.00014 2.02797 R13 2.03334 0.00001 0.00000 0.00014 0.00014 2.03347 R14 2.59287 -0.00011 0.00000 0.01180 0.01179 2.60466 R15 2.02945 -0.00001 0.00000 0.00050 0.00050 2.02995 R16 2.02648 0.00000 0.00000 0.00022 0.00022 2.02670 A1 2.09065 -0.00008 0.00000 -0.00411 -0.00413 2.08652 A2 2.08465 -0.00018 0.00000 -0.00107 -0.00120 2.08345 A3 1.74090 0.00110 0.00000 0.00501 0.00521 1.74611 A4 2.00538 0.00009 0.00000 -0.00260 -0.00264 2.00274 A5 1.73890 -0.00068 0.00000 0.00795 0.00786 1.74676 A6 1.65515 -0.00011 0.00000 0.00346 0.00342 1.65857 A7 2.05813 -0.00011 0.00000 0.00231 0.00226 2.06038 A8 2.13165 0.00000 0.00000 -0.01333 -0.01378 2.11786 A9 2.06395 0.00011 0.00000 0.00310 0.00304 2.06699 A10 2.10213 0.00005 0.00000 -0.00787 -0.00832 2.09380 A11 2.09834 0.00016 0.00000 -0.00798 -0.00902 2.08932 A12 1.72826 -0.00110 0.00000 0.02880 0.02896 1.75722 A13 2.01253 -0.00007 0.00000 -0.00767 -0.00818 2.00435 A14 1.71900 0.00070 0.00000 0.00495 0.00496 1.72397 A15 1.61266 0.00011 0.00000 0.02512 0.02520 1.63786 A16 1.74080 0.00112 0.00000 0.00505 0.00526 1.74605 A17 1.73912 -0.00070 0.00000 0.00786 0.00777 1.74689 A18 1.65542 -0.00012 0.00000 0.00335 0.00331 1.65873 A19 2.09059 -0.00008 0.00000 -0.00410 -0.00412 2.08647 A20 2.08466 -0.00018 0.00000 -0.00107 -0.00120 2.08346 A21 2.00525 0.00009 0.00000 -0.00255 -0.00258 2.00267 A22 2.05805 -0.00010 0.00000 0.00235 0.00230 2.06034 A23 2.13176 -0.00001 0.00000 -0.01339 -0.01384 2.11792 A24 2.06394 0.00011 0.00000 0.00311 0.00305 2.06699 A25 1.72819 -0.00109 0.00000 0.02883 0.02900 1.75719 A26 1.71888 0.00070 0.00000 0.00501 0.00502 1.72390 A27 1.61260 0.00010 0.00000 0.02515 0.02523 1.63783 A28 2.10215 0.00004 0.00000 -0.00789 -0.00835 2.09380 A29 2.09831 0.00016 0.00000 -0.00795 -0.00900 2.08931 A30 2.01263 -0.00007 0.00000 -0.00771 -0.00821 2.00442 D1 -0.26403 -0.00030 0.00000 -0.01123 -0.01122 -0.27526 D2 3.14062 -0.00032 0.00000 0.02290 0.02283 -3.11974 D3 -2.91094 0.00006 0.00000 0.00701 0.00705 -2.90389 D4 0.49371 0.00005 0.00000 0.04115 0.04110 0.53481 D5 1.60508 -0.00043 0.00000 0.00017 0.00017 1.60525 D6 -1.27346 -0.00044 0.00000 0.03430 0.03422 -1.23924 D7 0.95978 -0.00009 0.00000 0.00526 0.00511 0.96489 D8 3.10144 -0.00004 0.00000 0.00495 0.00488 3.10632 D9 -1.15212 -0.00009 0.00000 0.00451 0.00442 -1.14770 D10 3.10147 -0.00004 0.00000 0.00495 0.00488 3.10635 D11 -1.04006 0.00001 0.00000 0.00464 0.00466 -1.03540 D12 0.98956 -0.00004 0.00000 0.00420 0.00420 0.99376 D13 -1.15206 -0.00009 0.00000 0.00449 0.00440 -1.14766 D14 0.98960 -0.00004 0.00000 0.00417 0.00418 0.99377 D15 3.01921 -0.00010 0.00000 0.00373 0.00372 3.02293 D16 3.10185 -0.00033 0.00000 0.00045 0.00038 3.10223 D17 -0.45178 0.00005 0.00000 -0.06715 -0.06692 -0.51871 D18 1.26104 -0.00046 0.00000 -0.02178 -0.02172 1.23933 D19 0.22415 -0.00031 0.00000 0.03481 0.03468 0.25883 D20 2.95371 0.00007 0.00000 -0.03279 -0.03262 2.92108 D21 -1.61665 -0.00044 0.00000 0.01259 0.01258 -1.60407 D22 -0.95972 -0.00012 0.00000 -0.00133 -0.00143 -0.96114 D23 -3.10380 -0.00006 0.00000 -0.00255 -0.00263 -3.10643 D24 1.15416 -0.00009 0.00000 0.00002 0.00015 1.15431 D25 -3.10383 -0.00006 0.00000 -0.00255 -0.00263 -3.10646 D26 1.03527 0.00000 0.00000 -0.00377 -0.00384 1.03144 D27 -0.98995 -0.00003 0.00000 -0.00120 -0.00106 -0.99101 D28 1.15421 -0.00009 0.00000 -0.00001 0.00012 1.15433 D29 -0.98987 -0.00004 0.00000 -0.00123 -0.00108 -0.99095 D30 -3.01510 -0.00007 0.00000 0.00134 0.00170 -3.01340 D31 1.60518 -0.00044 0.00000 0.00013 0.00013 1.60531 D32 -1.27345 -0.00045 0.00000 0.03429 0.03421 -1.23924 D33 -0.26412 -0.00030 0.00000 -0.01118 -0.01118 -0.27530 D34 3.14044 -0.00031 0.00000 0.02297 0.02290 -3.11985 D35 -2.91058 0.00005 0.00000 0.00688 0.00692 -2.90367 D36 0.49398 0.00004 0.00000 0.04104 0.04100 0.53497 D37 1.26106 -0.00046 0.00000 -0.02178 -0.02172 1.23934 D38 3.10167 -0.00032 0.00000 0.00052 0.00046 3.10213 D39 -0.45165 0.00004 0.00000 -0.06721 -0.06698 -0.51863 D40 -1.61672 -0.00045 0.00000 0.01261 0.01261 -1.60412 D41 0.22389 -0.00030 0.00000 0.03491 0.03478 0.25868 D42 2.95376 0.00006 0.00000 -0.03282 -0.03266 2.92110 Item Value Threshold Converged? Maximum Force 0.017905 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.127583 0.001800 NO RMS Displacement 0.034938 0.001200 NO Predicted change in Energy=-3.268254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035416 -1.206440 0.246843 2 6 0 -1.417299 0.001691 -0.312706 3 1 0 -1.339629 -2.125779 -0.218778 4 1 0 -0.879507 -1.269750 1.306719 5 1 0 -1.782396 -0.002372 -1.324938 6 6 0 -1.026615 1.202777 0.239137 7 1 0 -1.305183 2.126290 -0.233550 8 1 0 -0.854309 1.271352 1.295485 9 6 0 1.035815 -1.206148 -0.246812 10 6 0 1.417275 0.002152 0.312696 11 1 0 1.340441 -2.125340 0.218849 12 1 0 0.880094 -1.269611 -1.306712 13 1 0 1.782397 -0.001791 1.324918 14 6 0 1.026238 1.203122 -0.239154 15 1 0 1.304434 2.126717 0.233594 16 1 0 0.853876 1.271625 -1.295477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385102 0.000000 3 H 1.074492 2.130958 0.000000 4 H 1.073151 2.127985 1.808768 0.000000 5 H 2.116188 1.076070 2.434848 3.057298 0.000000 6 C 2.409245 1.378322 3.374455 2.697177 2.114218 7 H 3.377964 2.129028 4.252235 3.753228 2.439276 8 H 2.696647 2.124918 3.750871 2.541252 3.057832 9 C 2.129246 2.735139 2.547399 2.466974 3.248653 10 C 2.735090 2.902746 3.522935 2.807316 3.594406 11 H 2.547520 3.523058 2.715565 2.616040 4.079507 12 H 2.467124 2.807538 2.616065 3.150590 2.948742 13 H 3.248614 3.594422 4.079383 2.948522 4.441788 14 C 3.208208 2.723916 4.084033 3.483774 3.243542 15 H 4.072469 3.495999 5.027866 4.178179 4.060857 16 H 3.476921 2.781511 4.184865 4.029222 2.928116 6 7 8 9 10 6 C 0.000000 7 H 1.074202 0.000000 8 H 1.072504 1.808910 0.000000 9 C 3.208221 4.072541 3.476961 0.000000 10 C 2.723877 3.496015 2.781517 1.385117 0.000000 11 H 4.084082 5.027957 4.184925 1.074500 2.130947 12 H 3.483948 4.178428 4.029403 1.073157 2.128010 13 H 3.243524 4.060874 2.928135 2.116174 1.076068 14 C 2.107835 2.507547 2.428215 2.409302 1.378324 15 H 2.507486 2.651099 2.553318 3.378008 2.129030 16 H 2.428173 2.553366 3.103382 2.696695 2.124900 11 12 13 14 15 11 H 0.000000 12 H 1.808737 0.000000 13 H 2.434784 3.057285 0.000000 14 C 3.374486 2.697304 2.114216 0.000000 15 H 4.252235 3.753353 2.439258 1.074203 0.000000 16 H 3.750907 2.541397 3.057811 1.072483 1.808935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032035 1.206072 -0.260751 2 6 0 -1.421383 -0.002069 0.293606 3 1 0 -1.342510 2.125403 0.200734 4 1 0 -0.861878 1.269387 -1.318434 5 1 0 -1.800070 0.001984 1.300833 6 6 0 -1.023278 -1.203145 -0.252930 7 1 0 -1.308158 -2.126666 0.215964 8 1 0 -0.836769 -1.271715 -1.306864 9 6 0 1.032364 1.205832 0.260733 10 6 0 1.421350 -0.002458 -0.293591 11 1 0 1.343207 2.125032 -0.200785 12 1 0 0.862392 1.269290 1.318442 13 1 0 1.800062 0.001495 -1.300807 14 6 0 1.022952 -1.203439 0.252946 15 1 0 1.307509 -2.127026 -0.216016 16 1 0 0.836391 -1.271947 1.306853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887595 3.8440561 2.4053907 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 229.9488182404 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000001 0.006010 -0.000011 Ang= -0.69 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=4724521. 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) = -231.617745406 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0018 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 0.007368694 0.000967278 -0.002821379 2 6 -0.003075122 -0.004845148 -0.000563867 3 1 0.000309956 -0.000439184 0.000052089 4 1 -0.000012795 -0.000307127 0.000080782 5 1 0.000129759 0.000300294 0.000082522 6 6 0.008909940 0.003771206 -0.000131536 7 1 -0.001264911 0.000326080 0.000413747 8 1 -0.001996153 0.000222443 0.000772159 9 6 -0.007346223 0.000979026 0.002815310 10 6 0.003085199 -0.004849315 0.000559496 11 1 -0.000320153 -0.000435887 -0.000048042 12 1 -0.000000225 -0.000301047 -0.000077102 13 1 -0.000132645 0.000302510 -0.000079210 14 6 -0.008923540 0.003754242 0.000151798 15 1 0.001270659 0.000325743 -0.000420068 16 1 0.001997559 0.000228887 -0.000786700 ------------------------------------------------------------------- Cartesian Forces: Max 0.008923540 RMS 0.002865365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007287261 RMS 0.001219031 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05219 0.00810 0.01507 0.01865 0.02389 Eigenvalues --- 0.02435 0.03567 0.04639 0.06026 0.06135 Eigenvalues --- 0.06194 0.06316 0.06847 0.07210 0.07260 Eigenvalues --- 0.07873 0.07928 0.08079 0.08249 0.08493 Eigenvalues --- 0.09044 0.09352 0.11270 0.14079 0.15042 Eigenvalues --- 0.15374 0.16914 0.22062 0.36482 0.36483 Eigenvalues --- 0.36695 0.36698 0.36737 0.36739 0.36825 Eigenvalues --- 0.36826 0.36927 0.36933 0.44100 0.46955 Eigenvalues --- 0.49423 0.50185 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 A16 1 0.63264 -0.59181 -0.11469 -0.11469 0.10636 A3 D41 D2 D34 D19 1 0.10634 -0.09354 -0.09351 -0.09349 -0.09349 RFO step: Lambda0=1.016029584D-05 Lambda=-3.11903960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02827785 RMS(Int)= 0.00161694 Iteration 2 RMS(Cart)= 0.00209719 RMS(Int)= 0.00046865 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00046865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61746 -0.00022 0.00000 0.00366 0.00372 2.62118 R2 2.03050 0.00027 0.00000 0.00207 0.00207 2.03256 R3 2.02796 0.00010 0.00000 0.00089 0.00089 2.02885 R4 4.02369 -0.00729 0.00000 -0.21451 -0.21442 3.80927 R5 2.03348 -0.00012 0.00000 -0.00052 -0.00052 2.03295 R6 2.60465 0.00481 0.00000 0.01902 0.01897 2.62362 R7 2.02995 0.00043 0.00000 0.00276 0.00276 2.03270 R8 2.02674 0.00045 0.00000 0.00238 0.00238 2.02912 R9 3.98323 -0.00329 0.00000 -0.17686 -0.17696 3.80627 R10 2.61749 -0.00023 0.00000 0.00364 0.00369 2.62119 R11 2.03051 0.00026 0.00000 0.00205 0.00205 2.03257 R12 2.02797 0.00009 0.00000 0.00088 0.00088 2.02885 R13 2.03347 -0.00012 0.00000 -0.00052 -0.00052 2.03295 R14 2.60466 0.00480 0.00000 0.01902 0.01897 2.62363 R15 2.02995 0.00042 0.00000 0.00276 0.00276 2.03271 R16 2.02670 0.00047 0.00000 0.00242 0.00242 2.02912 A1 2.08652 0.00009 0.00000 -0.00401 -0.00425 2.08227 A2 2.08345 0.00000 0.00000 -0.00600 -0.00672 2.07673 A3 1.74611 0.00086 0.00000 0.02897 0.02928 1.77538 A4 2.00274 -0.00012 0.00000 -0.01205 -0.01224 1.99050 A5 1.74676 -0.00046 0.00000 0.00151 0.00134 1.74811 A6 1.65857 -0.00041 0.00000 0.01334 0.01329 1.67187 A7 2.06038 0.00022 0.00000 0.00323 0.00309 2.06347 A8 2.11786 0.00011 0.00000 -0.01191 -0.01290 2.10496 A9 2.06699 -0.00040 0.00000 -0.00456 -0.00465 2.06234 A10 2.09380 -0.00003 0.00000 -0.01176 -0.01271 2.08109 A11 2.08932 -0.00042 0.00000 -0.01444 -0.01609 2.07323 A12 1.75722 -0.00075 0.00000 0.01861 0.01876 1.77598 A13 2.00435 -0.00031 0.00000 -0.01493 -0.01670 1.98765 A14 1.72397 0.00092 0.00000 0.02747 0.02751 1.75147 A15 1.63786 0.00154 0.00000 0.04387 0.04406 1.68192 A16 1.74605 0.00087 0.00000 0.02903 0.02933 1.77539 A17 1.74689 -0.00047 0.00000 0.00137 0.00121 1.74810 A18 1.65873 -0.00042 0.00000 0.01317 0.01313 1.67186 A19 2.08647 0.00009 0.00000 -0.00396 -0.00420 2.08227 A20 2.08346 0.00000 0.00000 -0.00601 -0.00673 2.07673 A21 2.00267 -0.00011 0.00000 -0.01198 -0.01216 1.99050 A22 2.06034 0.00022 0.00000 0.00326 0.00312 2.06346 A23 2.11792 0.00010 0.00000 -0.01196 -0.01295 2.10497 A24 2.06699 -0.00040 0.00000 -0.00456 -0.00465 2.06234 A25 1.75719 -0.00074 0.00000 0.01865 0.01880 1.77598 A26 1.72390 0.00093 0.00000 0.02754 0.02758 1.75148 A27 1.63783 0.00154 0.00000 0.04390 0.04409 1.68192 A28 2.09380 -0.00003 0.00000 -0.01176 -0.01271 2.08109 A29 2.08931 -0.00042 0.00000 -0.01443 -0.01609 2.07322 A30 2.00442 -0.00031 0.00000 -0.01499 -0.01676 1.98766 D1 -0.27526 -0.00007 0.00000 -0.02914 -0.02916 -0.30441 D2 -3.11974 0.00028 0.00000 0.02207 0.02205 -3.09769 D3 -2.90389 0.00002 0.00000 0.02183 0.02174 -2.88215 D4 0.53481 0.00036 0.00000 0.07304 0.07294 0.60776 D5 1.60525 -0.00002 0.00000 -0.00991 -0.00993 1.59532 D6 -1.23924 0.00032 0.00000 0.04131 0.04128 -1.19796 D7 0.96489 -0.00011 0.00000 -0.00480 -0.00494 0.95995 D8 3.10632 0.00012 0.00000 0.00086 0.00085 3.10718 D9 -1.14770 -0.00018 0.00000 -0.00806 -0.00828 -1.15598 D10 3.10635 0.00012 0.00000 0.00083 0.00082 3.10718 D11 -1.03540 0.00035 0.00000 0.00649 0.00661 -1.02878 D12 0.99376 0.00005 0.00000 -0.00243 -0.00251 0.99125 D13 -1.14766 -0.00018 0.00000 -0.00811 -0.00832 -1.15597 D14 0.99377 0.00005 0.00000 -0.00244 -0.00252 0.99125 D15 3.02293 -0.00025 0.00000 -0.01137 -0.01165 3.01128 D16 3.10223 0.00061 0.00000 -0.00049 -0.00072 3.10151 D17 -0.51871 -0.00126 0.00000 -0.10103 -0.10041 -0.61911 D18 1.23933 0.00000 0.00000 -0.04170 -0.04157 1.19776 D19 0.25883 0.00085 0.00000 0.04964 0.04918 0.30802 D20 2.92108 -0.00101 0.00000 -0.05090 -0.05051 2.87058 D21 -1.60407 0.00024 0.00000 0.00843 0.00833 -1.59574 D22 -0.96114 0.00020 0.00000 0.00282 0.00299 -0.95816 D23 -3.10643 0.00016 0.00000 0.00067 0.00088 -3.10555 D24 1.15431 0.00002 0.00000 0.00293 0.00302 1.15732 D25 -3.10646 0.00016 0.00000 0.00071 0.00091 -3.10555 D26 1.03144 0.00012 0.00000 -0.00144 -0.00120 1.03024 D27 -0.99101 -0.00002 0.00000 0.00082 0.00094 -0.99007 D28 1.15433 0.00002 0.00000 0.00291 0.00300 1.15733 D29 -0.99095 -0.00002 0.00000 0.00077 0.00089 -0.99007 D30 -3.01340 -0.00015 0.00000 0.00302 0.00303 -3.01038 D31 1.60531 -0.00002 0.00000 -0.00995 -0.00997 1.59534 D32 -1.23924 0.00032 0.00000 0.04133 0.04130 -1.19794 D33 -0.27530 -0.00006 0.00000 -0.02908 -0.02909 -0.30439 D34 -3.11985 0.00028 0.00000 0.02220 0.02218 -3.09767 D35 -2.90367 0.00001 0.00000 0.02162 0.02153 -2.88214 D36 0.53497 0.00036 0.00000 0.07290 0.07280 0.60777 D37 1.23934 -0.00001 0.00000 -0.04173 -0.04160 1.19774 D38 3.10213 0.00062 0.00000 -0.00041 -0.00064 3.10149 D39 -0.51863 -0.00126 0.00000 -0.10113 -0.10050 -0.61913 D40 -1.60412 0.00024 0.00000 0.00846 0.00836 -1.59576 D41 0.25868 0.00086 0.00000 0.04978 0.04932 0.30800 D42 2.92110 -0.00102 0.00000 -0.05094 -0.05054 2.87056 Item Value Threshold Converged? Maximum Force 0.007287 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.103817 0.001800 NO RMS Displacement 0.030034 0.001200 NO Predicted change in Energy=-1.762060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980478 -1.205480 0.232561 2 6 0 -1.399577 -0.000878 -0.312646 3 1 0 -1.285099 -2.127254 -0.230500 4 1 0 -0.839945 -1.274988 1.294674 5 1 0 -1.768808 -0.000765 -1.323090 6 6 0 -0.980220 1.205411 0.231922 7 1 0 -1.288525 2.126195 -0.230843 8 1 0 -0.850887 1.275400 1.295569 9 6 0 0.980915 -1.205151 -0.232528 10 6 0 1.399609 -0.000392 0.312649 11 1 0 1.285847 -2.126811 0.230557 12 1 0 0.840396 -1.274734 -1.294638 13 1 0 1.768858 -0.000139 1.323086 14 6 0 0.979835 1.205751 -0.231925 15 1 0 1.287823 2.126644 0.230837 16 1 0 0.850473 1.275686 -1.295570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387069 0.000000 3 H 1.075586 2.131039 0.000000 4 H 1.073623 2.126034 1.802963 0.000000 5 H 2.119635 1.075792 2.439197 3.055997 0.000000 6 C 2.410891 1.388362 3.378378 2.702128 2.120093 7 H 3.377824 2.131541 4.253450 3.754527 2.438777 8 H 2.702138 2.125160 3.754395 2.550412 3.054268 9 C 2.015780 2.668976 2.446446 2.377552 3.193877 10 C 2.668983 2.868177 3.467883 2.757639 3.565741 11 H 2.446443 3.467876 2.611960 2.525260 4.032965 12 H 2.377544 2.757625 2.525254 3.086760 2.903748 13 H 3.193891 3.565754 4.032977 2.903773 4.417842 14 C 3.142071 2.669096 4.029746 3.434555 3.193957 15 H 4.030911 3.470424 4.992835 4.150933 4.035288 16 H 3.441475 2.767395 4.156325 4.009091 2.913883 6 7 8 9 10 6 C 0.000000 7 H 1.075661 0.000000 8 H 1.073765 1.801476 0.000000 9 C 3.142065 4.030909 3.441470 0.000000 10 C 2.669095 3.470421 2.767401 1.387072 0.000000 11 H 4.029735 4.992829 4.156312 1.075588 2.131043 12 H 3.434552 4.150938 4.009090 1.073623 2.126039 13 H 3.193967 4.035292 2.913901 2.119633 1.075792 14 C 2.014192 2.447994 2.385295 2.410903 1.388363 15 H 2.447997 2.617387 2.536208 3.377833 2.131542 16 H 2.385289 2.536202 3.099778 2.702152 2.125157 11 12 13 14 15 11 H 0.000000 12 H 1.802965 0.000000 13 H 2.439191 3.055997 0.000000 14 C 3.378388 2.702149 2.120092 0.000000 15 H 4.253456 3.754549 2.438772 1.075662 0.000000 16 H 3.754411 2.550440 3.054263 1.073762 1.801477 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 -0.974421 1.205166 -0.257746 2 6 0 -1.407185 0.000473 0.276474 3 1 0 -1.291067 2.126873 0.197312 4 1 0 -0.806574 1.274712 -1.315884 5 1 0 -1.802337 0.000275 1.277065 6 6 0 -0.973681 -1.205725 -0.257108 7 1 0 -1.293621 -2.126577 0.197554 8 1 0 -0.816961 -1.275679 -1.317069 9 6 0 0.974332 1.205239 0.257743 10 6 0 1.407189 0.000571 -0.276464 11 1 0 1.290908 2.126966 -0.197326 12 1 0 0.806469 1.274784 1.315879 13 1 0 1.802359 0.000403 -1.277048 14 6 0 0.973767 -1.205664 0.257105 15 1 0 1.293771 -2.126489 -0.197567 16 1 0 0.817046 -1.275634 1.317062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5958077 4.0609342 2.4827065 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 232.1524814308 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000003 0.005965 -0.000087 Ang= -0.68 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) = -231.619239142 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0016 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 0.000422151 -0.000229777 0.000700234 2 6 -0.002765221 -0.000258581 -0.000933691 3 1 -0.000715691 0.000019408 0.000139660 4 1 -0.001165142 -0.000266855 0.000477775 5 1 0.000083859 -0.000095004 -0.000129897 6 6 0.001449305 0.000595390 0.000478104 7 1 -0.000615057 -0.000055469 -0.000039061 8 1 -0.000385807 0.000290904 0.000428724 9 6 -0.000422184 -0.000228071 -0.000699850 10 6 0.002764903 -0.000259324 0.000934459 11 1 0.000716281 0.000020808 -0.000140372 12 1 0.001165690 -0.000266436 -0.000477739 13 1 -0.000084228 -0.000094887 0.000130536 14 6 -0.001449518 0.000591664 -0.000476573 15 1 0.000615251 -0.000055680 0.000038434 16 1 0.000385409 0.000291914 -0.000430746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765221 RMS 0.000790866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777342 RMS 0.000513461 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05210 0.00833 0.01479 0.02016 0.02403 Eigenvalues --- 0.02484 0.03557 0.04543 0.06007 0.06167 Eigenvalues --- 0.06230 0.06379 0.07062 0.07089 0.07279 Eigenvalues --- 0.07761 0.08009 0.08017 0.08447 0.08533 Eigenvalues --- 0.09225 0.09514 0.11486 0.14443 0.14785 Eigenvalues --- 0.15146 0.16972 0.22074 0.36482 0.36483 Eigenvalues --- 0.36695 0.36698 0.36737 0.36739 0.36825 Eigenvalues --- 0.36829 0.36927 0.36935 0.44013 0.46912 Eigenvalues --- 0.49411 0.50143 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 A16 1 -0.65027 0.57170 0.11661 0.11661 -0.10173 A3 D41 D19 D39 D17 1 -0.10171 0.09589 0.09584 -0.09558 -0.09556 RFO step: Lambda0=2.064802013D-05 Lambda=-1.85162350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00705907 RMS(Int)= 0.00002809 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62118 0.00099 0.00000 0.00343 0.00343 2.62461 R2 2.03256 0.00013 0.00000 0.00028 0.00028 2.03285 R3 2.02885 0.00034 0.00000 0.00093 0.00093 2.02979 R4 3.80927 0.00278 0.00000 0.00787 0.00787 3.81714 R5 2.03295 0.00009 0.00000 0.00025 0.00025 2.03321 R6 2.62362 0.00138 0.00000 0.00071 0.00072 2.62434 R7 2.03270 0.00015 0.00000 0.00030 0.00030 2.03300 R8 2.02912 0.00040 0.00000 0.00098 0.00098 2.03010 R9 3.80627 0.00107 0.00000 0.02801 0.02801 3.83428 R10 2.62119 0.00099 0.00000 0.00343 0.00343 2.62461 R11 2.03257 0.00012 0.00000 0.00028 0.00028 2.03285 R12 2.02885 0.00034 0.00000 0.00093 0.00093 2.02979 R13 2.03295 0.00009 0.00000 0.00026 0.00026 2.03321 R14 2.62363 0.00137 0.00000 0.00071 0.00071 2.62434 R15 2.03271 0.00015 0.00000 0.00030 0.00030 2.03300 R16 2.02912 0.00040 0.00000 0.00098 0.00098 2.03010 A1 2.08227 -0.00041 0.00000 -0.00458 -0.00462 2.07765 A2 2.07673 -0.00003 0.00000 -0.00201 -0.00209 2.07464 A3 1.77538 0.00002 0.00000 0.00432 0.00432 1.77971 A4 1.99050 -0.00015 0.00000 -0.00365 -0.00373 1.98678 A5 1.74811 0.00051 0.00000 0.00463 0.00464 1.75274 A6 1.67187 0.00060 0.00000 0.01028 0.01028 1.68214 A7 2.06347 0.00013 0.00000 -0.00046 -0.00046 2.06301 A8 2.10496 -0.00042 0.00000 -0.00181 -0.00182 2.10314 A9 2.06234 0.00019 0.00000 0.00038 0.00038 2.06273 A10 2.08109 -0.00040 0.00000 -0.00367 -0.00367 2.07742 A11 2.07323 0.00008 0.00000 0.00217 0.00216 2.07539 A12 1.77598 0.00031 0.00000 0.00020 0.00020 1.77619 A13 1.98765 -0.00004 0.00000 -0.00065 -0.00066 1.98700 A14 1.75147 0.00021 0.00000 0.00359 0.00359 1.75506 A15 1.68192 0.00016 0.00000 0.00029 0.00028 1.68221 A16 1.77539 0.00002 0.00000 0.00432 0.00432 1.77971 A17 1.74810 0.00051 0.00000 0.00463 0.00464 1.75275 A18 1.67186 0.00060 0.00000 0.01028 0.01029 1.68214 A19 2.08227 -0.00041 0.00000 -0.00459 -0.00463 2.07765 A20 2.07673 -0.00003 0.00000 -0.00202 -0.00209 2.07464 A21 1.99050 -0.00015 0.00000 -0.00365 -0.00373 1.98678 A22 2.06346 0.00014 0.00000 -0.00045 -0.00045 2.06301 A23 2.10497 -0.00042 0.00000 -0.00182 -0.00183 2.10314 A24 2.06234 0.00019 0.00000 0.00039 0.00039 2.06273 A25 1.77598 0.00031 0.00000 0.00020 0.00021 1.77619 A26 1.75148 0.00021 0.00000 0.00359 0.00359 1.75507 A27 1.68192 0.00016 0.00000 0.00029 0.00029 1.68221 A28 2.08109 -0.00041 0.00000 -0.00367 -0.00368 2.07742 A29 2.07322 0.00008 0.00000 0.00217 0.00217 2.07539 A30 1.98766 -0.00004 0.00000 -0.00066 -0.00066 1.98700 D1 -0.30441 -0.00048 0.00000 -0.00953 -0.00951 -0.31392 D2 -3.09769 -0.00024 0.00000 -0.00358 -0.00357 -3.10126 D3 -2.88215 0.00071 0.00000 0.01135 0.01133 -2.87082 D4 0.60776 0.00095 0.00000 0.01729 0.01727 0.62503 D5 1.59532 -0.00001 0.00000 -0.00291 -0.00291 1.59241 D6 -1.19796 0.00023 0.00000 0.00304 0.00303 -1.19492 D7 0.95995 0.00035 0.00000 -0.00086 -0.00085 0.95910 D8 3.10718 0.00010 0.00000 -0.00262 -0.00262 3.10456 D9 -1.15598 0.00019 0.00000 -0.00293 -0.00292 -1.15890 D10 3.10718 0.00010 0.00000 -0.00261 -0.00261 3.10456 D11 -1.02878 -0.00015 0.00000 -0.00437 -0.00439 -1.03317 D12 0.99125 -0.00006 0.00000 -0.00468 -0.00469 0.98656 D13 -1.15597 0.00019 0.00000 -0.00292 -0.00292 -1.15890 D14 0.99125 -0.00006 0.00000 -0.00468 -0.00469 0.98656 D15 3.01128 0.00003 0.00000 -0.00499 -0.00500 3.00629 D16 3.10151 0.00025 0.00000 -0.00122 -0.00122 3.10029 D17 -0.61911 -0.00046 0.00000 -0.00544 -0.00544 -0.62455 D18 1.19776 -0.00005 0.00000 -0.00421 -0.00421 1.19355 D19 0.30802 0.00050 0.00000 0.00488 0.00488 0.31290 D20 2.87058 -0.00021 0.00000 0.00067 0.00067 2.87125 D21 -1.59574 0.00020 0.00000 0.00190 0.00190 -1.59384 D22 -0.95816 -0.00029 0.00000 -0.00122 -0.00122 -0.95938 D23 -3.10555 -0.00005 0.00000 0.00136 0.00136 -3.10419 D24 1.15732 -0.00008 0.00000 0.00121 0.00121 1.15853 D25 -3.10555 -0.00005 0.00000 0.00135 0.00136 -3.10419 D26 1.03024 0.00020 0.00000 0.00394 0.00394 1.03418 D27 -0.99007 0.00016 0.00000 0.00379 0.00378 -0.98629 D28 1.15733 -0.00009 0.00000 0.00120 0.00120 1.15853 D29 -0.99007 0.00016 0.00000 0.00378 0.00378 -0.98629 D30 -3.01038 0.00012 0.00000 0.00363 0.00363 -3.00675 D31 1.59534 -0.00001 0.00000 -0.00292 -0.00292 1.59242 D32 -1.19794 0.00023 0.00000 0.00302 0.00302 -1.19492 D33 -0.30439 -0.00048 0.00000 -0.00954 -0.00952 -0.31392 D34 -3.09767 -0.00024 0.00000 -0.00360 -0.00358 -3.10125 D35 -2.88214 0.00071 0.00000 0.01134 0.01132 -2.87082 D36 0.60777 0.00095 0.00000 0.01728 0.01726 0.62503 D37 1.19774 -0.00005 0.00000 -0.00419 -0.00419 1.19355 D38 3.10149 0.00025 0.00000 -0.00120 -0.00120 3.10029 D39 -0.61913 -0.00046 0.00000 -0.00543 -0.00543 -0.62455 D40 -1.59576 0.00020 0.00000 0.00192 0.00192 -1.59384 D41 0.30800 0.00050 0.00000 0.00490 0.00490 0.31290 D42 2.87056 -0.00021 0.00000 0.00068 0.00068 2.87124 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.025355 0.001800 NO RMS Displacement 0.007061 0.001200 NO Predicted change in Energy=-8.224095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982584 -1.205860 0.232696 2 6 0 -1.407508 -0.000507 -0.310964 3 1 0 -1.292226 -2.125841 -0.230945 4 1 0 -0.853352 -1.277991 1.296568 5 1 0 -1.775814 -0.000434 -1.321888 6 6 0 -0.987309 1.205679 0.234151 7 1 0 -1.299933 2.124960 -0.229072 8 1 0 -0.857683 1.277632 1.298152 9 6 0 0.983023 -1.205527 -0.232664 10 6 0 1.407535 -0.000021 0.310976 11 1 0 1.292981 -2.125393 0.230994 12 1 0 0.853813 -1.277722 -1.296534 13 1 0 1.775846 0.000192 1.321899 14 6 0 0.986922 1.206013 -0.234155 15 1 0 1.299235 2.125404 0.229058 16 1 0 0.857270 1.277910 -1.298157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388885 0.000000 3 H 1.075736 2.129963 0.000000 4 H 1.074117 2.126784 1.801320 0.000000 5 H 2.121084 1.075926 2.437493 3.056043 0.000000 6 C 2.411543 1.388740 3.377619 2.704679 2.120779 7 H 3.377617 2.129762 4.250808 3.755940 2.436803 8 H 2.705278 2.127252 3.756408 2.555627 3.056310 9 C 2.019943 2.678216 2.454330 2.390831 3.201537 10 C 2.678216 2.882928 3.478721 2.777806 3.577702 11 H 2.454331 3.478721 2.626154 2.541709 4.042821 12 H 2.390829 2.777805 2.541706 3.104608 2.923533 13 H 3.201541 3.577707 4.042822 2.923539 4.427630 14 C 3.148655 2.682328 4.036803 3.449637 3.204900 15 H 4.037824 3.483902 5.000036 4.166090 4.047288 16 H 3.449302 2.781747 4.164709 4.023861 2.927090 6 7 8 9 10 6 C 0.000000 7 H 1.075819 0.000000 8 H 1.074281 1.801656 0.000000 9 C 3.148656 4.037826 3.449300 0.000000 10 C 2.682329 3.483902 2.781748 1.388885 0.000000 11 H 4.036803 5.000036 4.164705 1.075736 2.129960 12 H 3.449639 4.166094 4.023860 1.074117 2.126786 13 H 3.204906 4.047291 2.927096 2.121083 1.075927 14 C 2.029014 2.464588 2.399096 2.411543 1.388740 15 H 2.464590 2.639234 2.552249 3.377614 2.129758 16 H 2.399095 2.552246 3.111573 2.705282 2.127254 11 12 13 14 15 11 H 0.000000 12 H 1.801321 0.000000 13 H 2.437488 3.056044 0.000000 14 C 3.377618 2.704682 2.120780 0.000000 15 H 4.250802 3.755941 2.436798 1.075818 0.000000 16 H 3.756411 2.555635 3.056312 1.074282 1.801656 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 -0.977039 1.205640 -0.255787 2 6 0 -1.414461 0.000212 0.277699 3 1 0 -1.297680 2.125567 0.200428 4 1 0 -0.822773 1.277801 -1.316316 5 1 0 -1.806500 0.000071 1.279659 6 6 0 -0.981326 -1.205899 -0.257361 7 1 0 -1.304631 -2.125235 0.198359 8 1 0 -0.826638 -1.277823 -1.318011 9 6 0 0.977049 1.205633 0.255786 10 6 0 1.414462 0.000201 -0.277698 11 1 0 1.297699 2.125554 -0.200432 12 1 0 0.822781 1.277798 1.316315 13 1 0 1.806506 0.000057 -1.279656 14 6 0 0.981315 -1.205906 0.257360 15 1 0 1.304616 -2.125242 -0.198363 16 1 0 0.826625 -1.277833 1.318011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932324 4.0221212 2.4678934 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 231.6711249768 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000768 0.000020 Ang= -0.09 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) = -231.619318551 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.001147425 -0.000797082 0.000328788 2 6 0.000326237 0.001193653 -0.000342419 3 1 -0.000266888 -0.000129826 0.000013556 4 1 -0.000148369 -0.000026803 0.000135277 5 1 0.000046911 -0.000009626 0.000030901 6 6 -0.000523355 -0.000315465 -0.000059004 7 1 0.000093851 0.000111505 -0.000066631 8 1 0.000297400 -0.000026227 -0.000115170 9 6 -0.001147279 -0.000797981 -0.000328577 10 6 -0.000326576 0.001193786 0.000342236 11 1 0.000266862 -0.000130111 -0.000013782 12 1 0.000148520 -0.000026647 -0.000135184 13 1 -0.000047226 -0.000009533 -0.000031165 14 6 0.000523872 -0.000315212 0.000059245 15 1 -0.000094048 0.000112071 0.000066488 16 1 -0.000297339 -0.000026501 0.000115440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193786 RMS 0.000425592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992627 RMS 0.000205499 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06162 0.00815 0.01298 0.01999 0.02405 Eigenvalues --- 0.02488 0.03560 0.04536 0.06028 0.06105 Eigenvalues --- 0.06234 0.06450 0.07051 0.07060 0.07335 Eigenvalues --- 0.07713 0.07999 0.08007 0.08200 0.08521 Eigenvalues --- 0.09249 0.10673 0.11518 0.14752 0.14894 Eigenvalues --- 0.15116 0.16975 0.22075 0.36482 0.36485 Eigenvalues --- 0.36693 0.36696 0.36735 0.36738 0.36817 Eigenvalues --- 0.36825 0.36929 0.36948 0.44057 0.46848 Eigenvalues --- 0.49415 0.50266 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 R10 1 -0.61863 0.58037 0.11048 0.11047 -0.10533 R1 A16 A3 D34 D2 1 -0.10532 -0.10191 -0.10190 0.10183 0.10178 RFO step: Lambda0=6.407916005D-06 Lambda=-1.61144569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256863 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62461 0.00099 0.00000 0.00091 0.00091 2.62552 R2 2.03285 0.00018 0.00000 0.00053 0.00053 2.03338 R3 2.02979 0.00012 0.00000 0.00032 0.00032 2.03010 R4 3.81714 -0.00057 0.00000 -0.00041 -0.00041 3.81673 R5 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R6 2.62434 -0.00035 0.00000 0.00107 0.00107 2.62540 R7 2.03300 0.00010 0.00000 0.00035 0.00035 2.03335 R8 2.03010 -0.00008 0.00000 -0.00008 -0.00008 2.03001 R9 3.83428 -0.00039 0.00000 -0.01639 -0.01639 3.81789 R10 2.62461 0.00099 0.00000 0.00091 0.00091 2.62552 R11 2.03285 0.00018 0.00000 0.00053 0.00053 2.03338 R12 2.02979 0.00012 0.00000 0.00032 0.00032 2.03010 R13 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R14 2.62434 -0.00035 0.00000 0.00107 0.00107 2.62541 R15 2.03300 0.00010 0.00000 0.00035 0.00035 2.03335 R16 2.03010 -0.00008 0.00000 -0.00008 -0.00008 2.03001 A1 2.07765 0.00004 0.00000 -0.00082 -0.00082 2.07683 A2 2.07464 -0.00008 0.00000 0.00014 0.00015 2.07478 A3 1.77971 -0.00018 0.00000 -0.00161 -0.00161 1.77810 A4 1.98678 -0.00005 0.00000 -0.00077 -0.00078 1.98600 A5 1.75274 0.00011 0.00000 0.00252 0.00252 1.75526 A6 1.68214 0.00026 0.00000 0.00184 0.00184 1.68399 A7 2.06301 -0.00008 0.00000 -0.00046 -0.00046 2.06255 A8 2.10314 0.00013 0.00000 0.00055 0.00055 2.10369 A9 2.06273 -0.00002 0.00000 -0.00035 -0.00035 2.06237 A10 2.07742 0.00007 0.00000 -0.00038 -0.00038 2.07704 A11 2.07539 0.00005 0.00000 -0.00012 -0.00012 2.07527 A12 1.77619 0.00000 0.00000 0.00144 0.00144 1.77763 A13 1.98700 0.00003 0.00000 -0.00058 -0.00058 1.98642 A14 1.75506 -0.00006 0.00000 -0.00028 -0.00028 1.75479 A15 1.68221 -0.00020 0.00000 0.00073 0.00073 1.68294 A16 1.77971 -0.00018 0.00000 -0.00161 -0.00161 1.77810 A17 1.75275 0.00011 0.00000 0.00252 0.00252 1.75526 A18 1.68214 0.00026 0.00000 0.00184 0.00184 1.68398 A19 2.07765 0.00004 0.00000 -0.00082 -0.00082 2.07683 A20 2.07464 -0.00008 0.00000 0.00014 0.00014 2.07478 A21 1.98678 -0.00005 0.00000 -0.00077 -0.00078 1.98600 A22 2.06301 -0.00008 0.00000 -0.00046 -0.00046 2.06255 A23 2.10314 0.00013 0.00000 0.00055 0.00055 2.10369 A24 2.06273 -0.00002 0.00000 -0.00036 -0.00036 2.06237 A25 1.77619 0.00000 0.00000 0.00143 0.00143 1.77763 A26 1.75507 -0.00006 0.00000 -0.00028 -0.00028 1.75479 A27 1.68221 -0.00020 0.00000 0.00073 0.00073 1.68294 A28 2.07742 0.00007 0.00000 -0.00038 -0.00038 2.07704 A29 2.07539 0.00005 0.00000 -0.00012 -0.00012 2.07527 A30 1.98700 0.00003 0.00000 -0.00058 -0.00058 1.98642 D1 -0.31392 -0.00011 0.00000 -0.00161 -0.00161 -0.31553 D2 -3.10126 -0.00023 0.00000 -0.00070 -0.00070 -3.10196 D3 -2.87082 0.00008 0.00000 0.00131 0.00131 -2.86952 D4 0.62503 -0.00004 0.00000 0.00222 0.00222 0.62724 D5 1.59241 -0.00009 0.00000 0.00005 0.00005 1.59246 D6 -1.19492 -0.00021 0.00000 0.00096 0.00096 -1.19396 D7 0.95910 -0.00010 0.00000 -0.00096 -0.00096 0.95814 D8 3.10456 -0.00008 0.00000 -0.00149 -0.00149 3.10307 D9 -1.15890 -0.00004 0.00000 -0.00128 -0.00128 -1.16018 D10 3.10456 -0.00008 0.00000 -0.00149 -0.00149 3.10307 D11 -1.03317 -0.00006 0.00000 -0.00201 -0.00201 -1.03518 D12 0.98656 -0.00003 0.00000 -0.00180 -0.00180 0.98475 D13 -1.15890 -0.00004 0.00000 -0.00128 -0.00128 -1.16018 D14 0.98656 -0.00003 0.00000 -0.00180 -0.00180 0.98475 D15 3.00629 0.00001 0.00000 -0.00160 -0.00159 3.00469 D16 3.10029 -0.00002 0.00000 0.00125 0.00125 3.10154 D17 -0.62455 0.00024 0.00000 -0.00093 -0.00093 -0.62548 D18 1.19355 0.00002 0.00000 0.00080 0.00080 1.19435 D19 0.31290 -0.00013 0.00000 0.00218 0.00218 0.31508 D20 2.87125 0.00013 0.00000 0.00000 0.00000 2.87125 D21 -1.59384 -0.00008 0.00000 0.00173 0.00173 -1.59211 D22 -0.95938 0.00005 0.00000 0.00010 0.00010 -0.95927 D23 -3.10419 0.00000 0.00000 0.00010 0.00010 -3.10409 D24 1.15853 0.00004 0.00000 0.00057 0.00057 1.15910 D25 -3.10419 0.00000 0.00000 0.00011 0.00011 -3.10409 D26 1.03418 -0.00005 0.00000 0.00010 0.00010 1.03428 D27 -0.98629 -0.00001 0.00000 0.00057 0.00057 -0.98571 D28 1.15853 0.00004 0.00000 0.00057 0.00057 1.15910 D29 -0.98629 -0.00001 0.00000 0.00057 0.00057 -0.98571 D30 -3.00675 0.00003 0.00000 0.00104 0.00104 -3.00571 D31 1.59242 -0.00009 0.00000 0.00005 0.00005 1.59246 D32 -1.19492 -0.00021 0.00000 0.00096 0.00096 -1.19396 D33 -0.31392 -0.00011 0.00000 -0.00161 -0.00161 -0.31553 D34 -3.10125 -0.00023 0.00000 -0.00070 -0.00070 -3.10196 D35 -2.87082 0.00008 0.00000 0.00130 0.00130 -2.86952 D36 0.62503 -0.00004 0.00000 0.00221 0.00221 0.62724 D37 1.19355 0.00002 0.00000 0.00080 0.00080 1.19435 D38 3.10029 -0.00002 0.00000 0.00125 0.00125 3.10154 D39 -0.62455 0.00024 0.00000 -0.00092 -0.00092 -0.62548 D40 -1.59384 -0.00008 0.00000 0.00173 0.00173 -1.59211 D41 0.31290 -0.00013 0.00000 0.00219 0.00219 0.31508 D42 2.87124 0.00013 0.00000 0.00001 0.00001 2.87125 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.008189 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-4.852934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982394 -1.206726 0.233028 2 6 0 -1.405450 -0.000242 -0.310812 3 1 0 -1.295037 -2.125992 -0.230673 4 1 0 -0.854735 -1.279704 1.297202 5 1 0 -1.773314 0.000030 -1.321829 6 6 0 -0.982976 1.206104 0.233626 7 1 0 -1.295611 2.125561 -0.229666 8 1 0 -0.853627 1.278606 1.297580 9 6 0 0.982834 -1.206393 -0.232995 10 6 0 1.405477 0.000244 0.310826 11 1 0 1.295791 -2.125545 0.230718 12 1 0 0.855197 -1.279431 -1.297168 13 1 0 1.773343 0.000657 1.321843 14 6 0 0.982590 1.206437 -0.233629 15 1 0 1.294912 2.126008 0.229648 16 1 0 0.853216 1.278879 -1.297584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389368 0.000000 3 H 1.076017 2.130124 0.000000 4 H 1.074285 2.127444 1.801241 0.000000 5 H 2.121178 1.075863 2.437076 3.056278 0.000000 6 C 2.412830 1.389304 3.378730 2.706821 2.121011 7 H 3.378805 2.130184 4.251552 3.757862 2.436986 8 H 2.706792 2.127647 3.757882 2.558310 3.056449 9 C 2.019728 2.676707 2.456494 2.392392 3.199589 10 C 2.676707 2.878844 3.479494 2.778446 3.573553 11 H 2.456494 3.479494 2.631592 2.545112 4.043252 12 H 2.392389 2.778443 2.545109 3.107188 2.923474 13 H 3.199590 3.573554 4.043253 2.923478 4.423548 14 C 3.146790 2.676708 4.036419 3.449653 3.199157 15 H 4.036490 3.479223 4.999923 4.166476 4.042385 16 H 3.448256 2.776948 4.164905 4.024470 2.921422 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074237 1.801434 0.000000 9 C 3.146790 4.036489 3.448256 0.000000 10 C 2.676708 3.479221 2.776949 1.389368 0.000000 11 H 4.036419 4.999922 4.164905 1.076017 2.130124 12 H 3.449651 4.166473 4.024468 1.074285 2.127444 13 H 3.199158 4.042385 2.921423 2.121178 1.075863 14 C 2.020340 2.456624 2.391966 2.412831 1.389305 15 H 2.456626 2.630928 2.544561 3.378806 2.130185 16 H 2.391966 2.544558 3.106153 2.706793 2.127647 11 12 13 14 15 11 H 0.000000 12 H 1.801241 0.000000 13 H 2.437077 3.056278 0.000000 14 C 3.378731 2.706822 2.121011 0.000000 15 H 4.251553 3.757862 2.436986 1.076002 0.000000 16 H 3.757883 2.558311 3.056449 1.074237 1.801433 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 -0.976800 1.206462 -0.256306 2 6 0 -1.412456 -0.000100 0.277318 3 1 0 -1.300538 2.125670 0.199834 4 1 0 -0.823889 1.279470 -1.317144 5 1 0 -1.804252 -0.000443 1.279304 6 6 0 -0.976948 -1.206368 -0.256926 7 1 0 -1.300349 -2.125882 0.198800 8 1 0 -0.822329 -1.278839 -1.317504 9 6 0 0.976794 1.206467 0.256306 10 6 0 1.412456 -0.000093 -0.277318 11 1 0 1.300528 2.125676 -0.199833 12 1 0 0.823880 1.279474 1.317144 13 1 0 1.804253 -0.000435 -1.279303 14 6 0 0.976954 -1.206364 0.256926 15 1 0 1.300361 -2.125877 -0.198799 16 1 0 0.822335 -1.278836 1.317504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894503 4.0347042 2.4714229 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 231.7548493132 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000127 -0.000003 Ang= 0.01 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) = -231.619322064 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000058386 -0.000043778 0.000066478 2 6 0.000026939 0.000168797 -0.000077768 3 1 -0.000020110 0.000018252 -0.000009031 4 1 0.000066042 0.000038831 -0.000016719 5 1 0.000001309 -0.000006409 -0.000004266 6 6 -0.000109759 -0.000119799 0.000002036 7 1 -0.000033285 -0.000015744 0.000007492 8 1 -0.000009639 -0.000040085 0.000003117 9 6 -0.000058614 -0.000043745 -0.000066271 10 6 -0.000027054 0.000168891 0.000077590 11 1 0.000020139 0.000018311 0.000009022 12 1 -0.000065875 0.000038799 0.000016553 13 1 -0.000001275 -0.000006429 0.000004353 14 6 0.000110106 -0.000119824 -0.000001945 15 1 0.000033093 -0.000015900 -0.000007419 16 1 0.000009597 -0.000040169 -0.000003221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168891 RMS 0.000058307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159261 RMS 0.000035538 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05686 0.00824 0.01343 0.01918 0.02406 Eigenvalues --- 0.02484 0.03560 0.04535 0.06032 0.06141 Eigenvalues --- 0.06239 0.06239 0.07049 0.07163 0.07390 Eigenvalues --- 0.07741 0.07986 0.08010 0.08262 0.08603 Eigenvalues --- 0.09252 0.10692 0.11521 0.14750 0.15042 Eigenvalues --- 0.15120 0.16979 0.22075 0.36482 0.36485 Eigenvalues --- 0.36694 0.36696 0.36736 0.36738 0.36820 Eigenvalues --- 0.36825 0.36929 0.36948 0.44044 0.46713 Eigenvalues --- 0.49415 0.50314 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 D33 1 -0.59675 0.58039 0.10938 0.10936 0.10806 D1 R10 R1 D4 D36 1 0.10799 -0.10503 -0.10502 -0.10497 -0.10493 RFO step: Lambda0=2.631061587D-07 Lambda=-9.48004486D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059453 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 0.00002 0.00000 -0.00021 -0.00021 2.62531 R2 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R3 2.03010 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R4 3.81673 -0.00009 0.00000 0.00136 0.00136 3.81809 R5 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 R6 2.62540 -0.00016 0.00000 -0.00020 -0.00020 2.62521 R7 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R8 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81789 0.00010 0.00000 0.00018 0.00018 3.81807 R10 2.62552 0.00002 0.00000 -0.00021 -0.00021 2.62531 R11 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R12 2.03010 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R13 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 R14 2.62541 -0.00016 0.00000 -0.00020 -0.00020 2.62521 R15 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R16 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07683 -0.00003 0.00000 0.00016 0.00016 2.07699 A2 2.07478 0.00002 0.00000 0.00008 0.00008 2.07487 A3 1.77810 0.00001 0.00000 -0.00035 -0.00035 1.77775 A4 1.98600 0.00002 0.00000 0.00046 0.00046 1.98646 A5 1.75526 0.00000 0.00000 -0.00010 -0.00010 1.75517 A6 1.68399 -0.00003 0.00000 -0.00081 -0.00081 1.68318 A7 2.06255 0.00001 0.00000 0.00028 0.00028 2.06283 A8 2.10369 -0.00004 0.00000 -0.00051 -0.00051 2.10318 A9 2.06237 0.00004 0.00000 0.00040 0.00040 2.06277 A10 2.07704 -0.00004 0.00000 0.00001 0.00001 2.07706 A11 2.07527 0.00000 0.00000 -0.00037 -0.00037 2.07490 A12 1.77763 0.00001 0.00000 0.00008 0.00008 1.77771 A13 1.98642 0.00001 0.00000 0.00011 0.00011 1.98653 A14 1.75479 0.00004 0.00000 0.00022 0.00022 1.75501 A15 1.68294 -0.00001 0.00000 0.00014 0.00014 1.68308 A16 1.77810 0.00001 0.00000 -0.00035 -0.00035 1.77775 A17 1.75526 0.00000 0.00000 -0.00010 -0.00010 1.75517 A18 1.68398 -0.00003 0.00000 -0.00081 -0.00081 1.68318 A19 2.07683 -0.00003 0.00000 0.00016 0.00016 2.07699 A20 2.07478 0.00002 0.00000 0.00008 0.00008 2.07487 A21 1.98600 0.00002 0.00000 0.00046 0.00046 1.98646 A22 2.06255 0.00001 0.00000 0.00028 0.00028 2.06283 A23 2.10369 -0.00004 0.00000 -0.00051 -0.00051 2.10318 A24 2.06237 0.00004 0.00000 0.00040 0.00040 2.06277 A25 1.77763 0.00001 0.00000 0.00008 0.00008 1.77771 A26 1.75479 0.00004 0.00000 0.00022 0.00022 1.75501 A27 1.68294 -0.00001 0.00000 0.00014 0.00014 1.68308 A28 2.07704 -0.00004 0.00000 0.00001 0.00001 2.07706 A29 2.07527 0.00000 0.00000 -0.00037 -0.00037 2.07490 A30 1.98642 0.00001 0.00000 0.00011 0.00011 1.98653 D1 -0.31553 -0.00001 0.00000 0.00026 0.00026 -0.31527 D2 -3.10196 -0.00002 0.00000 -0.00036 -0.00036 -3.10231 D3 -2.86952 -0.00003 0.00000 -0.00118 -0.00118 -2.87070 D4 0.62724 -0.00005 0.00000 -0.00180 -0.00180 0.62545 D5 1.59246 -0.00001 0.00000 -0.00002 -0.00002 1.59244 D6 -1.19396 -0.00002 0.00000 -0.00064 -0.00064 -1.19460 D7 0.95814 0.00004 0.00000 0.00111 0.00111 0.95925 D8 3.10307 0.00001 0.00000 0.00112 0.00112 3.10419 D9 -1.16018 0.00003 0.00000 0.00137 0.00137 -1.15881 D10 3.10307 0.00001 0.00000 0.00112 0.00112 3.10419 D11 -1.03518 -0.00001 0.00000 0.00113 0.00113 -1.03406 D12 0.98475 0.00000 0.00000 0.00138 0.00138 0.98613 D13 -1.16018 0.00003 0.00000 0.00137 0.00137 -1.15881 D14 0.98475 0.00000 0.00000 0.00138 0.00138 0.98613 D15 3.00469 0.00002 0.00000 0.00162 0.00162 3.00632 D16 3.10154 0.00002 0.00000 0.00069 0.00069 3.10223 D17 -0.62548 -0.00001 0.00000 0.00026 0.00026 -0.62521 D18 1.19435 -0.00002 0.00000 0.00035 0.00035 1.19470 D19 0.31508 0.00001 0.00000 0.00009 0.00009 0.31518 D20 2.87125 -0.00002 0.00000 -0.00033 -0.00033 2.87092 D21 -1.59211 -0.00003 0.00000 -0.00024 -0.00024 -1.59235 D22 -0.95927 -0.00004 0.00000 -0.00023 -0.00023 -0.95951 D23 -3.10409 -0.00002 0.00000 -0.00036 -0.00036 -3.10445 D24 1.15910 -0.00004 0.00000 -0.00056 -0.00056 1.15854 D25 -3.10409 -0.00002 0.00000 -0.00036 -0.00036 -3.10445 D26 1.03428 0.00001 0.00000 -0.00049 -0.00049 1.03379 D27 -0.98571 -0.00001 0.00000 -0.00069 -0.00069 -0.98640 D28 1.15910 -0.00004 0.00000 -0.00056 -0.00056 1.15854 D29 -0.98571 -0.00001 0.00000 -0.00069 -0.00069 -0.98640 D30 -3.00571 -0.00003 0.00000 -0.00089 -0.00089 -3.00659 D31 1.59246 -0.00001 0.00000 -0.00002 -0.00002 1.59244 D32 -1.19396 -0.00002 0.00000 -0.00064 -0.00064 -1.19460 D33 -0.31553 -0.00001 0.00000 0.00026 0.00026 -0.31527 D34 -3.10196 -0.00002 0.00000 -0.00036 -0.00036 -3.10231 D35 -2.86952 -0.00003 0.00000 -0.00118 -0.00118 -2.87070 D36 0.62724 -0.00005 0.00000 -0.00179 -0.00179 0.62545 D37 1.19435 -0.00002 0.00000 0.00035 0.00035 1.19470 D38 3.10154 0.00002 0.00000 0.00068 0.00068 3.10223 D39 -0.62548 -0.00001 0.00000 0.00026 0.00026 -0.62521 D40 -1.59211 -0.00003 0.00000 -0.00024 -0.00024 -1.59235 D41 0.31508 0.00001 0.00000 0.00009 0.00009 0.31518 D42 2.87125 -0.00002 0.00000 -0.00033 -0.00033 2.87092 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-3.423552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982703 -1.206423 0.233282 2 6 0 -1.405522 -0.000296 -0.311245 3 1 0 -1.295201 -2.125976 -0.229880 4 1 0 -0.853984 -1.278540 1.297355 5 1 0 -1.773430 -0.000276 -1.322255 6 6 0 -0.983087 1.205865 0.233367 7 1 0 -1.295760 2.125393 -0.229707 8 1 0 -0.854174 1.277894 1.297407 9 6 0 0.983142 -1.206091 -0.233249 10 6 0 1.405549 0.000189 0.311259 11 1 0 1.295956 -2.125530 0.229926 12 1 0 0.854447 -1.278268 -1.297322 13 1 0 1.773458 0.000350 1.322269 14 6 0 0.982701 1.206198 -0.233370 15 1 0 1.295061 2.125839 0.229690 16 1 0 0.853763 1.278167 -1.297411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389254 0.000000 3 H 1.075989 2.130096 0.000000 4 H 1.074254 2.127369 1.801463 0.000000 5 H 2.121258 1.075870 2.437332 3.056419 0.000000 6 C 2.412288 1.389200 3.378340 2.705736 2.121174 7 H 3.378367 2.130082 4.251369 3.756840 2.437273 8 H 2.705681 2.127326 3.756786 2.556434 3.056367 9 C 2.020445 2.676890 2.457041 2.392286 3.199783 10 C 2.676890 2.879172 3.479578 2.777233 3.574112 11 H 2.457041 3.479578 2.631637 2.545395 4.043154 12 H 2.392285 2.777232 2.545394 3.106619 2.922263 13 H 3.199784 3.574113 4.043155 2.922265 4.424242 14 C 3.146636 2.676808 4.036364 3.448254 3.199610 15 H 4.036359 3.479397 4.999860 4.165105 4.042837 16 H 3.448017 2.776934 4.164837 4.023179 2.921845 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074238 1.801480 0.000000 9 C 3.146636 4.036359 3.448016 0.000000 10 C 2.676808 3.479397 2.776934 1.389254 0.000000 11 H 4.036364 4.999860 4.164837 1.075989 2.130096 12 H 3.448254 4.165105 4.023178 1.074254 2.127369 13 H 3.199611 4.042838 2.921847 2.121257 1.075870 14 C 2.020437 2.456892 2.392181 2.412288 1.389200 15 H 2.456893 2.631235 2.545239 3.378367 2.130082 16 H 2.392181 2.545238 3.106466 2.705682 2.127326 11 12 13 14 15 11 H 0.000000 12 H 1.801463 0.000000 13 H 2.437331 3.056419 0.000000 14 C 3.378340 2.705736 2.121174 0.000000 15 H 4.251369 3.756840 2.437273 1.075981 0.000000 16 H 3.756786 2.556435 3.056367 1.074238 1.801480 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 -0.977065 1.206163 -0.256700 2 6 0 -1.412575 -0.000041 0.277557 3 1 0 -1.300706 2.125659 0.198860 4 1 0 -0.822953 1.278310 -1.317392 5 1 0 -1.804551 -0.000131 1.279481 6 6 0 -0.977033 -1.206125 -0.256803 7 1 0 -1.300531 -2.125710 0.198659 8 1 0 -0.822704 -1.278124 -1.317457 9 6 0 0.977064 1.206164 0.256700 10 6 0 1.412576 -0.000040 -0.277557 11 1 0 1.300705 2.125660 -0.198860 12 1 0 0.822951 1.278311 1.317392 13 1 0 1.804553 -0.000129 -1.279481 14 6 0 0.977033 -1.206124 0.256803 15 1 0 1.300533 -2.125709 -0.198660 16 1 0 0.822704 -1.278124 1.317456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909104 4.0336009 2.4716162 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 231.7608909689 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000023 0.000001 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) = -231.619322428 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000018568 -0.000042591 0.000011436 2 6 0.000007419 -0.000009421 -0.000039216 3 1 -0.000010118 -0.000006298 0.000006380 4 1 0.000004890 0.000013156 -0.000009590 5 1 0.000012792 -0.000005436 0.000010088 6 6 0.000003140 0.000049622 0.000018772 7 1 -0.000019655 0.000008882 0.000007833 8 1 -0.000001731 -0.000007897 0.000000706 9 6 -0.000018626 -0.000042637 -0.000011421 10 6 -0.000007403 -0.000009350 0.000039207 11 1 0.000010113 -0.000006324 -0.000006393 12 1 -0.000004833 0.000013155 0.000009569 13 1 -0.000012823 -0.000005434 -0.000010086 14 6 -0.000003042 0.000049591 -0.000018774 15 1 0.000019582 0.000008908 -0.000007820 16 1 0.000001727 -0.000007926 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049622 RMS 0.000018432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048756 RMS 0.000011855 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05166 0.00716 0.01216 0.01854 0.02405 Eigenvalues --- 0.02468 0.03561 0.04535 0.05903 0.06030 Eigenvalues --- 0.06167 0.06240 0.07051 0.07173 0.07435 Eigenvalues --- 0.07739 0.07986 0.08010 0.08279 0.08569 Eigenvalues --- 0.09250 0.10689 0.11520 0.14751 0.15102 Eigenvalues --- 0.15295 0.16975 0.22075 0.36482 0.36488 Eigenvalues --- 0.36692 0.36696 0.36736 0.36738 0.36823 Eigenvalues --- 0.36825 0.36929 0.36948 0.44045 0.46593 Eigenvalues --- 0.49415 0.50519 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 D33 1 -0.61486 0.55131 0.10817 0.10815 0.10243 D1 D4 D36 A16 A3 1 0.10236 -0.10119 -0.10115 -0.10014 -0.10014 RFO step: Lambda0=5.421305172D-09 Lambda=-1.26438546D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027098 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00003 0.00000 0.00004 0.00004 2.62535 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R4 3.81809 -0.00003 0.00000 0.00010 0.00010 3.81819 R5 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R6 2.62521 0.00005 0.00000 0.00015 0.00015 2.62536 R7 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81807 0.00001 0.00000 0.00015 0.00015 3.81823 R10 2.62531 0.00003 0.00000 0.00004 0.00004 2.62535 R11 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R12 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R13 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R14 2.62521 0.00005 0.00000 0.00015 0.00015 2.62536 R15 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07699 0.00000 0.00000 0.00020 0.00020 2.07718 A2 2.07487 -0.00001 0.00000 -0.00017 -0.00017 2.07469 A3 1.77775 0.00000 0.00000 -0.00020 -0.00020 1.77755 A4 1.98646 0.00000 0.00000 0.00007 0.00007 1.98653 A5 1.75517 0.00000 0.00000 0.00009 0.00009 1.75526 A6 1.68318 0.00000 0.00000 -0.00006 -0.00006 1.68312 A7 2.06283 -0.00001 0.00000 -0.00003 -0.00003 2.06280 A8 2.10318 0.00001 0.00000 0.00002 0.00002 2.10320 A9 2.06277 0.00000 0.00000 0.00008 0.00008 2.06285 A10 2.07706 0.00000 0.00000 0.00009 0.00009 2.07715 A11 2.07490 -0.00001 0.00000 -0.00017 -0.00017 2.07473 A12 1.77771 -0.00001 0.00000 -0.00011 -0.00011 1.77760 A13 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 A14 1.75501 0.00001 0.00000 0.00026 0.00026 1.75526 A15 1.68308 0.00001 0.00000 0.00006 0.00006 1.68314 A16 1.77775 0.00000 0.00000 -0.00020 -0.00020 1.77755 A17 1.75517 0.00000 0.00000 0.00009 0.00009 1.75526 A18 1.68318 0.00000 0.00000 -0.00005 -0.00005 1.68312 A19 2.07699 0.00000 0.00000 0.00020 0.00020 2.07718 A20 2.07487 -0.00001 0.00000 -0.00017 -0.00017 2.07469 A21 1.98646 0.00000 0.00000 0.00007 0.00007 1.98653 A22 2.06283 -0.00001 0.00000 -0.00003 -0.00003 2.06280 A23 2.10318 0.00001 0.00000 0.00002 0.00002 2.10320 A24 2.06277 0.00000 0.00000 0.00008 0.00008 2.06285 A25 1.77771 -0.00001 0.00000 -0.00011 -0.00011 1.77760 A26 1.75501 0.00001 0.00000 0.00025 0.00025 1.75526 A27 1.68308 0.00001 0.00000 0.00006 0.00006 1.68314 A28 2.07706 0.00000 0.00000 0.00009 0.00009 2.07715 A29 2.07490 -0.00001 0.00000 -0.00017 -0.00017 2.07473 A30 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 D1 -0.31527 0.00000 0.00000 -0.00023 -0.00023 -0.31550 D2 -3.10231 -0.00001 0.00000 -0.00046 -0.00046 -3.10278 D3 -2.87070 0.00000 0.00000 -0.00042 -0.00042 -2.87112 D4 0.62545 -0.00001 0.00000 -0.00065 -0.00065 0.62479 D5 1.59244 0.00000 0.00000 -0.00017 -0.00017 1.59227 D6 -1.19460 -0.00001 0.00000 -0.00040 -0.00040 -1.19500 D7 0.95925 -0.00001 0.00000 0.00036 0.00036 0.95961 D8 3.10419 0.00000 0.00000 0.00053 0.00053 3.10472 D9 -1.15881 0.00000 0.00000 0.00061 0.00061 -1.15820 D10 3.10419 0.00000 0.00000 0.00053 0.00053 3.10472 D11 -1.03406 0.00000 0.00000 0.00071 0.00071 -1.03335 D12 0.98613 0.00000 0.00000 0.00078 0.00078 0.98691 D13 -1.15881 0.00000 0.00000 0.00061 0.00061 -1.15820 D14 0.98613 0.00000 0.00000 0.00078 0.00078 0.98691 D15 3.00632 0.00001 0.00000 0.00086 0.00086 3.00717 D16 3.10223 0.00002 0.00000 0.00046 0.00046 3.10269 D17 -0.62521 0.00001 0.00000 0.00025 0.00025 -0.62496 D18 1.19470 0.00001 0.00000 0.00019 0.00019 1.19489 D19 0.31518 0.00001 0.00000 0.00025 0.00025 0.31543 D20 2.87092 0.00000 0.00000 0.00004 0.00004 2.87096 D21 -1.59235 0.00000 0.00000 -0.00002 -0.00002 -1.59237 D22 -0.95951 0.00001 0.00000 0.00015 0.00015 -0.95936 D23 -3.10445 0.00001 0.00000 0.00000 0.00000 -3.10445 D24 1.15854 0.00000 0.00000 -0.00004 -0.00004 1.15850 D25 -3.10445 0.00001 0.00000 0.00000 0.00000 -3.10445 D26 1.03379 0.00000 0.00000 -0.00015 -0.00015 1.03364 D27 -0.98640 0.00000 0.00000 -0.00019 -0.00019 -0.98659 D28 1.15854 0.00000 0.00000 -0.00004 -0.00004 1.15850 D29 -0.98640 0.00000 0.00000 -0.00019 -0.00019 -0.98659 D30 -3.00659 -0.00001 0.00000 -0.00023 -0.00023 -3.00682 D31 1.59244 0.00000 0.00000 -0.00017 -0.00017 1.59227 D32 -1.19460 -0.00001 0.00000 -0.00040 -0.00040 -1.19500 D33 -0.31527 0.00000 0.00000 -0.00023 -0.00023 -0.31550 D34 -3.10231 -0.00001 0.00000 -0.00046 -0.00046 -3.10278 D35 -2.87070 0.00000 0.00000 -0.00042 -0.00042 -2.87112 D36 0.62545 -0.00001 0.00000 -0.00065 -0.00065 0.62479 D37 1.19470 0.00001 0.00000 0.00019 0.00019 1.19489 D38 3.10223 0.00002 0.00000 0.00046 0.00046 3.10269 D39 -0.62521 0.00001 0.00000 0.00025 0.00025 -0.62496 D40 -1.59235 0.00000 0.00000 -0.00002 -0.00002 -1.59237 D41 0.31518 0.00001 0.00000 0.00025 0.00025 0.31543 D42 2.87092 0.00000 0.00000 0.00004 0.00004 2.87096 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-6.050780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0026 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.881 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8574 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.816 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5636 -DE/DX = 0.0 ! ! A6 A(4,1,9) 96.4389 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.1914 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.5031 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1882 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.0065 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8828 -DE/DX = 0.0 ! ! A12 A(2,6,14) 101.8553 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8196 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5546 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4333 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8574 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5637 -DE/DX = 0.0 ! ! A18 A(1,9,12) 96.4389 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0026 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.881 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.816 -DE/DX = 0.0 ! ! A22 A(9,10,13) 118.1914 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.5031 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1882 -DE/DX = 0.0 ! ! A25 A(6,14,10) 101.8553 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5547 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4333 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0065 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8828 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8196 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0638 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7494 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.479 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.8354 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.24 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4456 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.9609 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.8569 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -66.395 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.8569 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -59.247 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.5011 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -66.395 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.5011 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 172.2492 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 177.7445 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -35.8221 -DE/DX = 0.0 ! ! D18 D(1,2,6,14) 68.4514 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) 18.0583 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) 164.4917 -DE/DX = 0.0 ! ! D21 D(5,2,6,14) -91.2348 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.9758 -DE/DX = 0.0 ! ! D23 D(2,6,14,15) -177.8719 -DE/DX = 0.0 ! ! D24 D(2,6,14,16) 66.3796 -DE/DX = 0.0 ! ! D25 D(7,6,14,10) -177.8719 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 59.2319 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5166 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) 66.3795 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5166 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -172.2651 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) 91.2401 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -68.4456 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -18.0638 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -177.7494 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -164.479 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 35.8354 -DE/DX = 0.0 ! ! D37 D(9,10,14,6) 68.4514 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.7445 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -35.8221 -DE/DX = 0.0 ! ! D40 D(13,10,14,6) -91.2349 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 18.0583 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 164.4916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982703 -1.206423 0.233282 2 6 0 -1.405522 -0.000296 -0.311245 3 1 0 -1.295201 -2.125976 -0.229880 4 1 0 -0.853984 -1.278540 1.297355 5 1 0 -1.773430 -0.000276 -1.322255 6 6 0 -0.983087 1.205865 0.233367 7 1 0 -1.295760 2.125393 -0.229707 8 1 0 -0.854174 1.277894 1.297407 9 6 0 0.983142 -1.206091 -0.233249 10 6 0 1.405549 0.000189 0.311259 11 1 0 1.295956 -2.125530 0.229926 12 1 0 0.854447 -1.278268 -1.297322 13 1 0 1.773458 0.000350 1.322269 14 6 0 0.982701 1.206198 -0.233370 15 1 0 1.295061 2.125839 0.229690 16 1 0 0.853763 1.278167 -1.297411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389254 0.000000 3 H 1.075989 2.130096 0.000000 4 H 1.074254 2.127369 1.801463 0.000000 5 H 2.121258 1.075870 2.437332 3.056419 0.000000 6 C 2.412288 1.389200 3.378340 2.705736 2.121174 7 H 3.378367 2.130082 4.251369 3.756840 2.437273 8 H 2.705681 2.127326 3.756786 2.556434 3.056367 9 C 2.020445 2.676890 2.457041 2.392286 3.199783 10 C 2.676890 2.879172 3.479578 2.777233 3.574112 11 H 2.457041 3.479578 2.631637 2.545395 4.043154 12 H 2.392285 2.777232 2.545394 3.106619 2.922263 13 H 3.199784 3.574113 4.043155 2.922265 4.424242 14 C 3.146636 2.676808 4.036364 3.448254 3.199610 15 H 4.036359 3.479397 4.999860 4.165105 4.042837 16 H 3.448017 2.776934 4.164837 4.023179 2.921845 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074238 1.801480 0.000000 9 C 3.146636 4.036359 3.448016 0.000000 10 C 2.676808 3.479397 2.776934 1.389254 0.000000 11 H 4.036364 4.999860 4.164837 1.075989 2.130096 12 H 3.448254 4.165105 4.023178 1.074254 2.127369 13 H 3.199611 4.042838 2.921847 2.121257 1.075870 14 C 2.020437 2.456892 2.392181 2.412288 1.389200 15 H 2.456893 2.631235 2.545239 3.378367 2.130082 16 H 2.392181 2.545238 3.106466 2.705682 2.127326 11 12 13 14 15 11 H 0.000000 12 H 1.801463 0.000000 13 H 2.437331 3.056419 0.000000 14 C 3.378340 2.705736 2.121174 0.000000 15 H 4.251369 3.756840 2.437273 1.075981 0.000000 16 H 3.756786 2.556435 3.056367 1.074238 1.801480 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 -0.977065 1.206163 -0.256700 2 6 0 -1.412575 -0.000041 0.277557 3 1 0 -1.300706 2.125659 0.198860 4 1 0 -0.822953 1.278310 -1.317392 5 1 0 -1.804551 -0.000131 1.279481 6 6 0 -0.977033 -1.206125 -0.256803 7 1 0 -1.300531 -2.125710 0.198659 8 1 0 -0.822704 -1.278124 -1.317457 9 6 0 0.977064 1.206164 0.256700 10 6 0 1.412576 -0.000040 -0.277557 11 1 0 1.300705 2.125660 -0.198860 12 1 0 0.822951 1.278311 1.317392 13 1 0 1.804553 -0.000129 -1.279481 14 6 0 0.977033 -1.206124 0.256803 15 1 0 1.300533 -2.125709 -0.198660 16 1 0 0.822704 -1.278124 1.317456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909104 4.0336009 2.4716162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03227 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52886 -0.50794 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38822 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09165 1.12132 1.14693 1.20029 Alpha virt. eigenvalues -- 1.26120 1.28955 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40627 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48841 1.61271 1.62737 1.67691 Alpha virt. eigenvalues -- 1.77728 1.95843 2.00051 2.28256 2.30800 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373100 0.438423 0.387638 0.397080 -0.042374 -0.112866 2 C 0.438423 5.303715 -0.044492 -0.049717 0.407700 0.438462 3 H 0.387638 -0.044492 0.471796 -0.024080 -0.002380 0.003387 4 H 0.397080 -0.049717 -0.024080 0.474387 0.002274 0.000556 5 H -0.042374 0.407700 -0.002380 0.002274 0.468730 -0.042387 6 C -0.112866 0.438462 0.003387 0.000556 -0.042387 5.373207 7 H 0.003387 -0.044491 -0.000062 -0.000042 -0.002379 0.387642 8 H 0.000557 -0.049718 -0.000042 0.001854 0.002274 0.397087 9 C 0.093389 -0.055790 -0.010558 -0.021001 0.000218 -0.018465 10 C -0.055790 -0.052638 0.001084 -0.006384 0.000009 -0.055801 11 H -0.010558 0.001084 -0.000292 -0.000563 -0.000016 0.000187 12 H -0.021001 -0.006384 -0.000563 0.000958 0.000397 0.000460 13 H 0.000218 0.000009 -0.000016 0.000397 0.000004 0.000217 14 C -0.018465 -0.055802 0.000187 0.000460 0.000217 0.093280 15 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010560 16 H 0.000461 -0.006389 -0.000011 -0.000005 0.000398 -0.021005 7 8 9 10 11 12 1 C 0.003387 0.000557 0.093389 -0.055790 -0.010558 -0.021001 2 C -0.044491 -0.049718 -0.055790 -0.052638 0.001084 -0.006384 3 H -0.000062 -0.000042 -0.010558 0.001084 -0.000292 -0.000563 4 H -0.000042 0.001854 -0.021001 -0.006384 -0.000563 0.000958 5 H -0.002379 0.002274 0.000218 0.000009 -0.000016 0.000397 6 C 0.387642 0.397087 -0.018465 -0.055801 0.000187 0.000460 7 H 0.471773 -0.024075 0.000187 0.001084 0.000000 -0.000011 8 H -0.024075 0.474369 0.000461 -0.006389 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373100 0.438423 0.387638 0.397080 10 C 0.001084 -0.006389 0.438423 5.303715 -0.044492 -0.049717 11 H 0.000000 -0.000011 0.387638 -0.044492 0.471796 -0.024080 12 H -0.000011 -0.000005 0.397080 -0.049717 -0.024080 0.474387 13 H -0.000016 0.000398 -0.042374 0.407700 -0.002380 0.002274 14 C -0.010560 -0.021005 -0.112866 0.438462 0.003387 0.000556 15 H -0.000292 -0.000563 0.003387 -0.044491 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000557 -0.049718 -0.000042 0.001854 13 14 15 16 1 C 0.000218 -0.018465 0.000187 0.000461 2 C 0.000009 -0.055802 0.001084 -0.006389 3 H -0.000016 0.000187 0.000000 -0.000011 4 H 0.000397 0.000460 -0.000011 -0.000005 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093280 -0.010560 -0.021005 7 H -0.000016 -0.010560 -0.000292 -0.000563 8 H 0.000398 -0.021005 -0.000563 0.000959 9 C -0.042374 -0.112866 0.003387 0.000557 10 C 0.407700 0.438462 -0.044491 -0.049718 11 H -0.002380 0.003387 -0.000062 -0.000042 12 H 0.002274 0.000556 -0.000042 0.001854 13 H 0.468730 -0.042387 -0.002379 0.002274 14 C -0.042387 5.373207 0.387642 0.397087 15 H -0.002379 0.387642 0.471773 -0.024075 16 H 0.002274 0.397087 -0.024075 0.474369 Mulliken charges: 1 1 C -0.433384 2 C -0.225056 3 H 0.218403 4 H 0.223837 5 H 0.207333 6 C -0.433402 7 H 0.218419 8 H 0.223851 9 C -0.433384 10 C -0.225056 11 H 0.218403 12 H 0.223837 13 H 0.207334 14 C -0.433402 15 H 0.218419 16 H 0.223851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017723 6 C 0.008867 9 C 0.008856 10 C -0.017723 14 C 0.008867 Electronic spatial extent (au): = 569.8881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6422 ZZ= -36.8762 XY= 0.0000 XZ= -2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3223 ZZ= 2.0884 XY= 0.0000 XZ= -2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0026 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6579 YYYY= -308.2229 ZZZZ= -86.4904 XXXY= 0.0000 XXXZ= -13.2434 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6542 ZZZY= 0.0000 XXYY= -111.4944 XXZZ= -73.4629 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0267 ZZXY= 0.0000 N-N= 2.317608909689D+02 E-N=-1.001862843068D+03 KE= 2.312270870896D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|JP1713|26-Jan-2016| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity genchk||Tit le Card Required||0,1|C,-0.982702941,-1.2064231788,0.2332817318|C,-1.4 0552164,-0.0002960149,-0.3112452405|H,-1.2952012959,-2.1259763917,-0.2 298797869|H,-0.8539839895,-1.278540267,1.2973553475|H,-1.7734297772,-0 .000276404,-1.3222550534|C,-0.9830867349,1.2058648184,0.2333669874|H,- 1.2957598186,2.1253930061,-0.2297069817|H,-0.8541741019,1.2778936685,1 .2974067781|C,0.9831423299,-1.2060905563,-0.2332491927|C,1.4055487749, 0.000189272,0.3112593559|H,1.295955548,-2.1255297297,0.2299261273|H,0. 8544469226,-1.2782678227,-1.2973215429|H,1.7734582277,0.0003497793,1.3 222686861|C,0.9827010355,1.2061975442,-0.2333704948|H,1.2950606844,2.1 258392161,0.2296896855|H,0.8537634862,1.2781668703,-1.2974113167||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=4.027e-009|RMSF=1. 843e-005|Dipole=0.0000002,0.0001184,0.|Quadrupole=-4.091554,2.470078,1 .621476,-0.0011112,1.3714814,0.0002277|PG=C01 [X(C6H10)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 15:59:13 2016. 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.982702941,-1.2064231788,0.2332817318 C,0,-1.40552164,-0.0002960149,-0.3112452405 H,0,-1.2952012959,-2.1259763917,-0.2298797869 H,0,-0.8539839895,-1.278540267,1.2973553475 H,0,-1.7734297772,-0.000276404,-1.3222550534 C,0,-0.9830867349,1.2058648184,0.2333669874 H,0,-1.2957598186,2.1253930061,-0.2297069817 H,0,-0.8541741019,1.2778936685,1.2974067781 C,0,0.9831423299,-1.2060905563,-0.2332491927 C,0,1.4055487749,0.000189272,0.3112593559 H,0,1.295955548,-2.1255297297,0.2299261273 H,0,0.8544469226,-1.2782678227,-1.2973215429 H,0,1.7734582277,0.0003497793,1.3222686861 C,0,0.9827010355,1.2061975442,-0.2333704948 H,0,1.2950606844,2.1258392161,0.2296896855 H,0,0.8537634862,1.2781668703,-1.2974113167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0026 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.881 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8574 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.816 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5636 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.4389 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.1914 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.5031 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1882 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0065 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8828 calculate D2E/DX2 analytically ! ! A12 A(2,6,14) 101.8553 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8196 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5546 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4333 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8574 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5637 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 96.4389 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0026 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.881 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.816 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 118.1914 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.5031 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1882 calculate D2E/DX2 analytically ! ! A25 A(6,14,10) 101.8553 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5547 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4333 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0065 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8828 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8196 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.0638 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7494 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -164.479 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 35.8354 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 91.24 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -68.4456 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.9609 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.8569 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -66.395 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 177.8569 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -59.247 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 56.5011 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -66.395 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 56.5011 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 172.2492 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 177.7445 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -35.8221 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,14) 68.4514 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,7) 18.0583 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,8) 164.4917 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,14) -91.2348 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) -54.9758 calculate D2E/DX2 analytically ! ! D23 D(2,6,14,15) -177.8719 calculate D2E/DX2 analytically ! ! D24 D(2,6,14,16) 66.3796 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,10) -177.8719 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 59.2319 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5166 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,10) 66.3795 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5166 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -172.2651 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) 91.2401 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) -68.4456 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -18.0638 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -177.7494 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) -164.479 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 35.8354 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,6) 68.4514 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.7445 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -35.8221 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,6) -91.2349 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) 18.0583 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) 164.4916 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 -0.982703 -1.206423 0.233282 2 6 0 -1.405522 -0.000296 -0.311245 3 1 0 -1.295201 -2.125976 -0.229880 4 1 0 -0.853984 -1.278540 1.297355 5 1 0 -1.773430 -0.000276 -1.322255 6 6 0 -0.983087 1.205865 0.233367 7 1 0 -1.295760 2.125393 -0.229707 8 1 0 -0.854174 1.277894 1.297407 9 6 0 0.983142 -1.206091 -0.233249 10 6 0 1.405549 0.000189 0.311259 11 1 0 1.295956 -2.125530 0.229926 12 1 0 0.854447 -1.278268 -1.297322 13 1 0 1.773458 0.000350 1.322269 14 6 0 0.982701 1.206198 -0.233370 15 1 0 1.295061 2.125839 0.229690 16 1 0 0.853763 1.278167 -1.297411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389254 0.000000 3 H 1.075989 2.130096 0.000000 4 H 1.074254 2.127369 1.801463 0.000000 5 H 2.121258 1.075870 2.437332 3.056419 0.000000 6 C 2.412288 1.389200 3.378340 2.705736 2.121174 7 H 3.378367 2.130082 4.251369 3.756840 2.437273 8 H 2.705681 2.127326 3.756786 2.556434 3.056367 9 C 2.020445 2.676890 2.457041 2.392286 3.199783 10 C 2.676890 2.879172 3.479578 2.777233 3.574112 11 H 2.457041 3.479578 2.631637 2.545395 4.043154 12 H 2.392285 2.777232 2.545394 3.106619 2.922263 13 H 3.199784 3.574113 4.043155 2.922265 4.424242 14 C 3.146636 2.676808 4.036364 3.448254 3.199610 15 H 4.036359 3.479397 4.999860 4.165105 4.042837 16 H 3.448017 2.776934 4.164837 4.023179 2.921845 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074238 1.801480 0.000000 9 C 3.146636 4.036359 3.448016 0.000000 10 C 2.676808 3.479397 2.776934 1.389254 0.000000 11 H 4.036364 4.999860 4.164837 1.075989 2.130096 12 H 3.448254 4.165105 4.023178 1.074254 2.127369 13 H 3.199611 4.042838 2.921847 2.121257 1.075870 14 C 2.020437 2.456892 2.392181 2.412288 1.389200 15 H 2.456893 2.631235 2.545239 3.378367 2.130082 16 H 2.392181 2.545238 3.106466 2.705682 2.127326 11 12 13 14 15 11 H 0.000000 12 H 1.801463 0.000000 13 H 2.437331 3.056419 0.000000 14 C 3.378340 2.705736 2.121174 0.000000 15 H 4.251369 3.756840 2.437273 1.075981 0.000000 16 H 3.756786 2.556435 3.056367 1.074238 1.801480 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 -0.977065 1.206163 -0.256700 2 6 0 -1.412575 -0.000041 0.277557 3 1 0 -1.300706 2.125659 0.198860 4 1 0 -0.822953 1.278310 -1.317392 5 1 0 -1.804551 -0.000131 1.279481 6 6 0 -0.977033 -1.206125 -0.256803 7 1 0 -1.300531 -2.125710 0.198659 8 1 0 -0.822704 -1.278124 -1.317457 9 6 0 0.977064 1.206164 0.256700 10 6 0 1.412576 -0.000040 -0.277557 11 1 0 1.300705 2.125660 -0.198860 12 1 0 0.822951 1.278311 1.317392 13 1 0 1.804553 -0.000129 -1.279481 14 6 0 0.977033 -1.206124 0.256803 15 1 0 1.300533 -2.125709 -0.198660 16 1 0 0.822704 -1.278124 1.317456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909104 4.0336009 2.4716162 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 231.7608909689 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\chair\chair_ts_guess_frozen_again_ts.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) = -231.619322428 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.21D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.46D-11 1.23D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-12 4.11D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.85D-14 8.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03227 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52886 -0.50794 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38822 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09165 1.12132 1.14693 1.20029 Alpha virt. eigenvalues -- 1.26120 1.28955 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40627 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48841 1.61271 1.62737 1.67691 Alpha virt. eigenvalues -- 1.77728 1.95843 2.00051 2.28256 2.30800 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373100 0.438423 0.387638 0.397080 -0.042374 -0.112866 2 C 0.438423 5.303715 -0.044492 -0.049717 0.407700 0.438462 3 H 0.387638 -0.044492 0.471796 -0.024080 -0.002380 0.003387 4 H 0.397080 -0.049717 -0.024080 0.474387 0.002274 0.000556 5 H -0.042374 0.407700 -0.002380 0.002274 0.468730 -0.042387 6 C -0.112866 0.438462 0.003387 0.000556 -0.042387 5.373207 7 H 0.003387 -0.044491 -0.000062 -0.000042 -0.002379 0.387642 8 H 0.000557 -0.049718 -0.000042 0.001854 0.002274 0.397087 9 C 0.093389 -0.055790 -0.010558 -0.021001 0.000218 -0.018465 10 C -0.055790 -0.052638 0.001084 -0.006384 0.000009 -0.055801 11 H -0.010558 0.001084 -0.000292 -0.000563 -0.000016 0.000187 12 H -0.021001 -0.006384 -0.000563 0.000958 0.000397 0.000460 13 H 0.000218 0.000009 -0.000016 0.000397 0.000004 0.000217 14 C -0.018465 -0.055802 0.000187 0.000460 0.000217 0.093280 15 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010560 16 H 0.000461 -0.006389 -0.000011 -0.000005 0.000398 -0.021005 7 8 9 10 11 12 1 C 0.003387 0.000557 0.093389 -0.055790 -0.010558 -0.021001 2 C -0.044491 -0.049718 -0.055790 -0.052638 0.001084 -0.006384 3 H -0.000062 -0.000042 -0.010558 0.001084 -0.000292 -0.000563 4 H -0.000042 0.001854 -0.021001 -0.006384 -0.000563 0.000958 5 H -0.002379 0.002274 0.000218 0.000009 -0.000016 0.000397 6 C 0.387642 0.397087 -0.018465 -0.055801 0.000187 0.000460 7 H 0.471773 -0.024075 0.000187 0.001084 0.000000 -0.000011 8 H -0.024075 0.474369 0.000461 -0.006389 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373100 0.438423 0.387638 0.397080 10 C 0.001084 -0.006389 0.438423 5.303715 -0.044492 -0.049717 11 H 0.000000 -0.000011 0.387638 -0.044492 0.471796 -0.024080 12 H -0.000011 -0.000005 0.397080 -0.049717 -0.024080 0.474387 13 H -0.000016 0.000398 -0.042374 0.407700 -0.002380 0.002274 14 C -0.010560 -0.021005 -0.112866 0.438462 0.003387 0.000556 15 H -0.000292 -0.000563 0.003387 -0.044491 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000557 -0.049718 -0.000042 0.001854 13 14 15 16 1 C 0.000218 -0.018465 0.000187 0.000461 2 C 0.000009 -0.055802 0.001084 -0.006389 3 H -0.000016 0.000187 0.000000 -0.000011 4 H 0.000397 0.000460 -0.000011 -0.000005 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093280 -0.010560 -0.021005 7 H -0.000016 -0.010560 -0.000292 -0.000563 8 H 0.000398 -0.021005 -0.000563 0.000959 9 C -0.042374 -0.112866 0.003387 0.000557 10 C 0.407700 0.438462 -0.044491 -0.049718 11 H -0.002380 0.003387 -0.000062 -0.000042 12 H 0.002274 0.000556 -0.000042 0.001854 13 H 0.468730 -0.042387 -0.002379 0.002274 14 C -0.042387 5.373207 0.387642 0.397087 15 H -0.002379 0.387642 0.471773 -0.024075 16 H 0.002274 0.397087 -0.024075 0.474369 Mulliken charges: 1 1 C -0.433384 2 C -0.225056 3 H 0.218403 4 H 0.223837 5 H 0.207333 6 C -0.433402 7 H 0.218419 8 H 0.223851 9 C -0.433384 10 C -0.225056 11 H 0.218403 12 H 0.223837 13 H 0.207334 14 C -0.433402 15 H 0.218419 16 H 0.223851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017723 6 C 0.008867 9 C 0.008856 10 C -0.017723 14 C 0.008867 APT charges: 1 1 C 0.084224 2 C -0.212414 3 H 0.017971 4 H -0.009717 5 H 0.027443 6 C 0.084186 7 H 0.018005 8 H -0.009699 9 C 0.084224 10 C -0.212414 11 H 0.017971 12 H -0.009717 13 H 0.027443 14 C 0.084186 15 H 0.018005 16 H -0.009699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092478 2 C -0.184971 6 C 0.092493 9 C 0.092478 10 C -0.184971 14 C 0.092493 Electronic spatial extent (au): = 569.8881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6422 ZZ= -36.8762 XY= 0.0000 XZ= -2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3223 ZZ= 2.0884 XY= 0.0000 XZ= -2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0026 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6579 YYYY= -308.2229 ZZZZ= -86.4904 XXXY= 0.0000 XXXZ= -13.2434 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6542 ZZZY= 0.0000 XXYY= -111.4944 XXZZ= -73.4629 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0267 ZZXY= 0.0000 N-N= 2.317608909689D+02 E-N=-1.001862843070D+03 KE= 2.312270870899D+02 Exact polarizability: 64.161 0.000 70.938 -5.802 0.000 49.762 Approx polarizability: 63.869 0.000 69.188 -7.397 0.000 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8398 -5.2362 -3.6571 -0.0004 0.0004 0.0005 Low frequencies --- 2.4750 209.4417 396.0094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0442718 2.5558193 0.4525878 Diagonal vibrational hyperpolarizability: 0.0000388 0.0143467 -0.0000142 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8398 209.4417 396.0094 Red. masses -- 9.8835 2.2189 6.7668 Frc consts -- 3.8949 0.0573 0.6252 IR Inten -- 5.8543 1.5745 0.0000 Raman Activ -- 0.0000 0.0000 16.9049 Depolar (P) -- 0.2010 0.7203 0.3837 Depolar (U) -- 0.3347 0.8374 0.5546 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 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 12 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 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 -- 419.2179 422.0108 497.0187 Red. masses -- 4.3763 1.9983 1.8038 Frc consts -- 0.4531 0.2097 0.2625 IR Inten -- 0.0000 6.3671 0.0000 Raman Activ -- 17.2210 0.0000 3.8808 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 5 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 12 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0635 574.7577 876.2535 Red. masses -- 1.5776 2.6380 1.6029 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2919 0.0000 171.6938 Raman Activ -- 0.0000 36.2100 0.0000 Depolar (P) -- 0.7500 0.7495 0.7284 Depolar (U) -- 0.8571 0.8568 0.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6972 905.3579 909.6638 Red. masses -- 1.3911 1.1815 1.1448 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.0000 30.1625 0.0000 Raman Activ -- 9.7618 0.0000 0.7388 Depolar (P) -- 0.7223 0.6059 0.7500 Depolar (U) -- 0.8387 0.7546 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 4 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 5 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1489 1087.2869 1097.2121 Red. masses -- 1.2973 1.9465 1.2732 Frc consts -- 0.7939 1.3558 0.9031 IR Inten -- 3.4904 0.0000 38.4504 Raman Activ -- 0.0000 36.3879 0.0000 Depolar (P) -- 0.2248 0.1282 0.7500 Depolar (U) -- 0.3671 0.2272 0.8571 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 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 4 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 5 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 8 1 0.24 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 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4771 1135.4152 1137.3228 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7605 1.2932 0.7820 IR Inten -- 0.0001 4.2827 2.7721 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0816 Depolar (U) -- 0.8571 0.8571 0.1510 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 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 4 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9890 1221.9760 1247.3989 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9658 12.6123 7.7145 Depolar (P) -- 0.6646 0.0862 0.7500 Depolar (U) -- 0.7985 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 4 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1904 1367.9520 1391.5536 Red. masses -- 1.3422 1.4593 1.8719 Frc consts -- 1.2699 1.6089 2.1356 IR Inten -- 6.2099 2.9328 0.0000 Raman Activ -- 0.0000 0.0000 23.8814 Depolar (P) -- 0.7500 0.3970 0.2108 Depolar (U) -- 0.8571 0.5683 0.3481 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9827 1414.4344 1575.3166 Red. masses -- 1.3653 1.9616 1.4005 Frc consts -- 1.6037 2.3122 2.0476 IR Inten -- 0.0003 1.1727 4.9096 Raman Activ -- 26.0958 0.0061 0.0000 Depolar (P) -- 0.7500 0.7500 0.1547 Depolar (U) -- 0.8571 0.8571 0.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 1 -0.08 -0.20 0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 5 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.08 0.20 0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 13 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0153 1677.7680 1679.4816 Red. masses -- 1.2438 1.4327 1.2233 Frc consts -- 1.8901 2.3762 2.0330 IR Inten -- 0.0000 0.1987 11.5061 Raman Activ -- 18.3066 0.0001 0.0000 Depolar (P) -- 0.7500 0.7168 0.7500 Depolar (U) -- 0.8571 0.8351 0.8571 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 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 4 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7340 1732.1203 3299.1804 Red. masses -- 1.2187 2.5189 1.0605 Frc consts -- 2.0283 4.4527 6.8009 IR Inten -- 0.0000 0.0000 18.8636 Raman Activ -- 18.7668 3.3303 0.3806 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 4 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.28 5 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 6 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.10 0.29 -0.15 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.23 9 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 13 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 14 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.10 -0.29 -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 -- 3299.7039 3303.9511 3306.0656 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8402 6.8074 IR Inten -- 0.1464 0.0174 42.1369 Raman Activ -- 48.2037 147.5553 0.0520 Depolar (P) -- 0.7500 0.2736 0.4000 Depolar (U) -- 0.8571 0.4296 0.5714 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 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 -0.10 0.29 0.15 -0.10 0.30 0.15 0.11 -0.30 -0.16 4 1 0.05 0.01 -0.30 0.04 0.01 -0.23 -0.05 -0.02 0.33 5 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.12 0.35 -0.18 -0.10 -0.29 0.15 -0.11 -0.32 0.16 8 1 -0.06 0.01 0.34 0.04 -0.01 -0.22 0.06 -0.02 -0.34 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.10 -0.29 0.15 0.10 0.30 -0.15 -0.11 -0.30 0.16 12 1 0.05 -0.01 -0.30 -0.04 0.01 0.23 0.05 -0.02 -0.33 13 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.12 -0.35 -0.18 0.10 -0.29 -0.15 0.11 -0.32 -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 -- 3316.7161 3319.3275 3372.4837 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0495 7.0333 7.4692 IR Inten -- 26.6298 0.0003 6.2774 Raman Activ -- 0.0002 321.4101 0.0183 Depolar (P) -- 0.7498 0.1401 0.6095 Depolar (U) -- 0.8570 0.2457 0.7574 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 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1043 3378.4746 3382.9834 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4995 IR Inten -- 0.0008 0.0097 43.2458 Raman Activ -- 124.9107 93.3143 0.0196 Depolar (P) -- 0.6433 0.7500 0.7500 Depolar (U) -- 0.7829 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.09 -0.28 -0.14 0.10 -0.28 -0.14 -0.09 0.27 0.13 4 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.37 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.09 -0.28 0.14 0.10 0.28 -0.14 -0.09 -0.27 0.13 12 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 -0.06 0.03 0.36 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11183 447.42682 730.18667 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19358 0.11862 Rotational constants (GHZ): 4.59091 4.03360 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.7 (Joules/Mol) 95.77310 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.34 569.77 603.16 607.18 715.10 (Kelvin) 759.76 826.95 1260.73 1261.37 1302.61 1308.80 1466.33 1564.36 1578.64 1593.41 1633.61 1636.35 1676.16 1758.15 1794.73 1823.20 1968.18 2002.13 2031.53 2035.05 2266.53 2310.69 2413.93 2416.40 2418.20 2492.13 4746.78 4747.53 4753.64 4756.69 4772.01 4775.77 4852.25 4860.33 4860.87 4867.35 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.887 7.780 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812485D-57 -57.090185 -131.455008 Total V=0 0.129390D+14 13.111902 30.191270 Vib (Bot) 0.216688D-69 -69.664164 -160.407666 Vib (Bot) 1 0.948525D+00 -0.022951 -0.052847 Vib (Bot) 2 0.451392D+00 -0.345446 -0.795419 Vib (Bot) 3 0.419100D+00 -0.377682 -0.869645 Vib (Bot) 4 0.415438D+00 -0.381494 -0.878422 Vib (Bot) 5 0.331552D+00 -0.479448 -1.103971 Vib (Bot) 6 0.303405D+00 -0.517977 -1.192686 Vib (Bot) 7 0.266515D+00 -0.574279 -1.322326 Vib (V=0) 0.345082D+01 0.537922 1.238612 Vib (V=0) 1 0.157224D+01 0.196519 0.452502 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115241D+01 0.061609 0.141859 Vib (V=0) 4 0.115007D+01 0.060724 0.139821 Vib (V=0) 5 0.109994D+01 0.041369 0.095255 Vib (V=0) 6 0.108485D+01 0.035371 0.081446 Vib (V=0) 7 0.106660D+01 0.028000 0.064472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018566 -0.000042592 0.000011435 2 6 0.000007419 -0.000009421 -0.000039215 3 1 -0.000010118 -0.000006299 0.000006380 4 1 0.000004891 0.000013156 -0.000009590 5 1 0.000012793 -0.000005436 0.000010088 6 6 0.000003140 0.000049623 0.000018772 7 1 -0.000019654 0.000008883 0.000007833 8 1 -0.000001731 -0.000007897 0.000000706 9 6 -0.000018625 -0.000042637 -0.000011420 10 6 -0.000007403 -0.000009350 0.000039207 11 1 0.000010113 -0.000006325 -0.000006393 12 1 -0.000004834 0.000013155 0.000009569 13 1 -0.000012823 -0.000005434 -0.000010086 14 6 -0.000003042 0.000049591 -0.000018774 15 1 0.000019582 0.000008908 -0.000007820 16 1 0.000001726 -0.000007926 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049623 RMS 0.000018432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048756 RMS 0.000011855 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 --- -0.07443 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02072 0.02899 0.03080 0.04510 0.04662 Eigenvalues --- 0.04987 0.05231 0.06164 0.06299 0.06412 Eigenvalues --- 0.06667 0.06715 0.06839 0.07153 0.08323 Eigenvalues --- 0.08363 0.08703 0.10411 0.12714 0.13932 Eigenvalues --- 0.16255 0.17256 0.18086 0.36663 0.38829 Eigenvalues --- 0.38924 0.39060 0.39134 0.39256 0.39261 Eigenvalues --- 0.39639 0.39716 0.39821 0.39824 0.47172 Eigenvalues --- 0.51486 0.54413 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R10 R14 1 -0.55169 0.55162 0.14746 0.14746 -0.14742 R6 D16 D38 D2 D34 1 -0.14742 -0.11266 -0.11266 -0.11264 -0.11264 Angle between quadratic step and forces= 65.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019952 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 3.81809 -0.00003 0.00000 -0.00002 -0.00002 3.81806 R5 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R6 2.62521 0.00005 0.00000 0.00013 0.00013 2.62534 R7 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81807 0.00001 0.00000 -0.00001 -0.00001 3.81806 R10 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R11 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R12 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R13 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R14 2.62521 0.00005 0.00000 0.00013 0.00013 2.62534 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A2 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A3 1.77775 0.00000 0.00000 -0.00012 -0.00012 1.77762 A4 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A5 1.75517 0.00000 0.00000 0.00012 0.00012 1.75528 A6 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A7 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A8 2.10318 0.00001 0.00000 -0.00003 -0.00003 2.10314 A9 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A10 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A11 2.07490 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A12 1.77771 -0.00001 0.00000 -0.00009 -0.00009 1.77762 A13 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A14 1.75501 0.00001 0.00000 0.00027 0.00027 1.75528 A15 1.68308 0.00001 0.00000 0.00008 0.00008 1.68316 A16 1.77775 0.00000 0.00000 -0.00012 -0.00012 1.77762 A17 1.75517 0.00000 0.00000 0.00012 0.00012 1.75528 A18 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A19 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A20 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A21 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A22 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A23 2.10318 0.00001 0.00000 -0.00003 -0.00003 2.10314 A24 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A25 1.77771 -0.00001 0.00000 -0.00009 -0.00009 1.77762 A26 1.75501 0.00001 0.00000 0.00027 0.00027 1.75528 A27 1.68308 0.00001 0.00000 0.00008 0.00008 1.68316 A28 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A29 2.07490 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A30 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -0.31527 0.00000 0.00000 -0.00029 -0.00029 -0.31556 D2 -3.10231 -0.00001 0.00000 -0.00037 -0.00037 -3.10268 D3 -2.87070 0.00000 0.00000 -0.00033 -0.00033 -2.87103 D4 0.62545 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D5 1.59244 0.00000 0.00000 -0.00019 -0.00019 1.59224 D6 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D7 0.95925 -0.00001 0.00000 0.00025 0.00025 0.95950 D8 3.10419 0.00000 0.00000 0.00035 0.00035 3.10453 D9 -1.15881 0.00000 0.00000 0.00042 0.00042 -1.15839 D10 3.10419 0.00000 0.00000 0.00035 0.00035 3.10453 D11 -1.03406 0.00000 0.00000 0.00044 0.00044 -1.03362 D12 0.98613 0.00000 0.00000 0.00051 0.00051 0.98664 D13 -1.15881 0.00000 0.00000 0.00042 0.00042 -1.15839 D14 0.98613 0.00000 0.00000 0.00051 0.00051 0.98664 D15 3.00632 0.00001 0.00000 0.00058 0.00058 3.00690 D16 3.10223 0.00002 0.00000 0.00046 0.00046 3.10268 D17 -0.62521 0.00001 0.00000 0.00018 0.00018 -0.62503 D18 1.19470 0.00001 0.00000 0.00017 0.00017 1.19487 D19 0.31518 0.00001 0.00000 0.00039 0.00039 0.31556 D20 2.87092 0.00000 0.00000 0.00011 0.00011 2.87103 D21 -1.59235 0.00000 0.00000 0.00010 0.00010 -1.59224 D22 -0.95951 0.00001 0.00000 0.00001 0.00001 -0.95950 D23 -3.10445 0.00001 0.00000 -0.00008 -0.00008 -3.10453 D24 1.15854 0.00000 0.00000 -0.00015 -0.00015 1.15839 D25 -3.10445 0.00001 0.00000 -0.00008 -0.00008 -3.10453 D26 1.03379 0.00000 0.00000 -0.00018 -0.00018 1.03362 D27 -0.98640 0.00000 0.00000 -0.00024 -0.00024 -0.98664 D28 1.15854 0.00000 0.00000 -0.00015 -0.00015 1.15839 D29 -0.98640 0.00000 0.00000 -0.00024 -0.00024 -0.98664 D30 -3.00659 -0.00001 0.00000 -0.00030 -0.00030 -3.00690 D31 1.59244 0.00000 0.00000 -0.00020 -0.00020 1.59224 D32 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D33 -0.31527 0.00000 0.00000 -0.00029 -0.00029 -0.31556 D34 -3.10231 -0.00001 0.00000 -0.00037 -0.00037 -3.10268 D35 -2.87070 0.00000 0.00000 -0.00034 -0.00034 -2.87103 D36 0.62545 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D37 1.19470 0.00001 0.00000 0.00017 0.00017 1.19487 D38 3.10223 0.00002 0.00000 0.00046 0.00046 3.10268 D39 -0.62521 0.00001 0.00000 0.00018 0.00018 -0.62503 D40 -1.59235 0.00000 0.00000 0.00010 0.00010 -1.59224 D41 0.31518 0.00001 0.00000 0.00039 0.00039 0.31556 D42 2.87092 0.00000 0.00000 0.00011 0.00011 2.87103 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-4.929278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0026 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.881 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8574 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.816 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5636 -DE/DX = 0.0 ! ! A6 A(4,1,9) 96.4389 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.1914 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.5031 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1882 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.0065 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8828 -DE/DX = 0.0 ! ! A12 A(2,6,14) 101.8553 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8196 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5546 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4333 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8574 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5637 -DE/DX = 0.0 ! ! A18 A(1,9,12) 96.4389 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0026 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.881 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.816 -DE/DX = 0.0 ! ! A22 A(9,10,13) 118.1914 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.5031 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1882 -DE/DX = 0.0 ! ! A25 A(6,14,10) 101.8553 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5547 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4333 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0065 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8828 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8196 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0638 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7494 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.479 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.8354 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.24 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4456 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.9609 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.8569 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -66.395 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.8569 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -59.247 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.5011 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -66.395 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.5011 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 172.2492 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 177.7445 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -35.8221 -DE/DX = 0.0 ! ! D18 D(1,2,6,14) 68.4514 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) 18.0583 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) 164.4917 -DE/DX = 0.0 ! ! D21 D(5,2,6,14) -91.2348 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.9758 -DE/DX = 0.0 ! ! D23 D(2,6,14,15) -177.8719 -DE/DX = 0.0 ! ! D24 D(2,6,14,16) 66.3796 -DE/DX = 0.0 ! ! D25 D(7,6,14,10) -177.8719 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 59.2319 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5166 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) 66.3795 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5166 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -172.2651 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) 91.2401 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -68.4456 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -18.0638 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -177.7494 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -164.479 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 35.8354 -DE/DX = 0.0 ! ! D37 D(9,10,14,6) 68.4514 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.7445 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -35.8221 -DE/DX = 0.0 ! ! D40 D(13,10,14,6) -91.2349 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 18.0583 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 164.4916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|JP1713|26-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.982702941,-1.2064231788,0.2332817318|C,-1. 40552164,-0.0002960149,-0.3112452405|H,-1.2952012959,-2.1259763917,-0. 2298797869|H,-0.8539839895,-1.278540267,1.2973553475|H,-1.7734297772,- 0.000276404,-1.3222550534|C,-0.9830867349,1.2058648184,0.2333669874|H, -1.2957598186,2.1253930061,-0.2297069817|H,-0.8541741019,1.2778936685, 1.2974067781|C,0.9831423299,-1.2060905563,-0.2332491927|C,1.4055487749 ,0.000189272,0.3112593559|H,1.295955548,-2.1255297297,0.2299261273|H,0 .8544469226,-1.2782678227,-1.2973215429|H,1.7734582277,0.0003497793,1. 3222686861|C,0.9827010355,1.2061975442,-0.2333704948|H,1.2950606844,2. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 15:59:21 2016.