Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11196. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ Default route: MaxDisk=10GB -------------------------------------------------------------- # opt=(ts,modredundant) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41243 -0.00012 0.27767 H -1.80421 -0.00051 1.27966 C -0.97686 -1.20604 -0.25715 H -0.82227 -1.27736 -1.31781 H -1.30088 -2.12575 0.19771 C -0.97692 1.20611 -0.25646 H -1.30077 2.12547 0.19925 H -0.82315 1.2785 -1.31719 C 1.41243 -0.00013 -0.27767 H 1.80419 -0.00052 -1.27967 C 0.97692 1.20611 0.25646 H 0.82316 1.27849 1.31719 H 1.30078 2.12547 -0.19925 C 0.97685 -1.20604 0.25715 H 1.30087 -2.12575 -0.19771 H 0.82227 -1.27736 1.31781 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.076 estimate D2E/DX2 ! ! R6 R(3,14) 2.0203 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,11) 2.02 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3892 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.076 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1899 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.2001 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.4904 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8716 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.0001 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8416 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8271 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.4413 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.5799 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.9919 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8825 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8642 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8094 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5782 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4462 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.2 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1899 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4903 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8641 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.4463 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.5781 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.8825 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.9918 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8095 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8417 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5799 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4413 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0001 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8717 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.827 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 164.5252 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 18.108 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2041 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -35.7936 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 177.7892 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.4771 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.0873 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.4712 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.2343 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7665 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8496 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.4449 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.0236 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.9173 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.319 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 66.3189 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.5748 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -172.3385 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -177.9173 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 59.189 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.5747 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9465 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -66.415 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 177.8385 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.8387 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.4773 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -59.2692 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.4149 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 172.2236 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.4771 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.2335 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -164.472 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -18.0878 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.445 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 35.8495 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -177.7663 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.2032 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 18.109 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 164.5262 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4773 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 177.7894 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -35.7934 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412434 -0.000120 0.277668 2 1 0 -1.804208 -0.000508 1.279658 3 6 0 -0.976859 -1.206041 -0.257145 4 1 0 -0.822272 -1.277358 -1.317812 5 1 0 -1.300882 -2.125748 0.197706 6 6 0 -0.976917 1.206111 -0.256461 7 1 0 -1.300770 2.125473 0.199245 8 1 0 -0.823148 1.278495 -1.317188 9 6 0 1.412434 -0.000126 -0.277669 10 1 0 1.804194 -0.000515 -1.279665 11 6 0 0.976924 1.206107 0.256462 12 1 0 0.823157 1.278492 1.317189 13 1 0 1.300779 2.125466 -0.199247 14 6 0 0.976854 -1.206044 0.257145 15 1 0 1.300874 -2.125753 -0.197705 16 1 0 0.822266 -1.277360 1.317812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389243 2.121221 0.000000 4 H 2.127248 3.056370 1.074243 0.000000 5 H 2.130054 2.437335 1.075984 1.801563 0.000000 6 C 1.389231 2.121321 2.412152 2.705180 3.378240 7 H 2.129968 2.437322 3.378194 3.756286 4.251221 8 H 2.127365 3.056458 2.705594 2.555853 3.756595 9 C 2.878937 3.573801 2.676448 2.776172 3.479416 10 H 3.573791 4.423878 3.198921 2.920635 4.042368 11 C 2.676652 3.199616 3.146350 3.447179 4.036472 12 H 2.777286 2.922379 3.448404 4.022814 4.165769 13 H 3.479524 4.043250 4.036078 4.163862 4.999903 14 C 2.676447 3.198930 2.020269 2.392160 2.457126 15 H 3.479416 4.042376 2.457127 2.546009 2.631631 16 H 2.776171 2.920646 2.392159 3.106609 2.546008 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074256 1.801406 0.000000 9 C 2.676650 3.479525 2.777283 0.000000 10 H 3.199605 4.043241 2.922362 1.075859 0.000000 11 C 2.020046 2.456908 2.392044 1.389231 2.121320 12 H 2.392045 2.545239 3.106487 2.127365 3.056459 13 H 2.456906 2.631892 2.545234 2.129967 2.437319 14 C 3.146348 4.036078 3.448400 1.389242 2.121221 15 H 4.036471 4.999904 4.165767 2.130054 2.437336 16 H 3.447176 4.163862 4.022811 2.127248 3.056371 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.075999 1.801407 0.000000 14 C 2.412151 2.705593 3.378192 0.000000 15 H 3.378240 3.756594 4.251219 1.075984 0.000000 16 H 2.705179 2.555852 3.756284 1.074243 1.801563 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 1.412434 -0.000112 -0.277668 2 1 0 1.804208 -0.000498 -1.279658 3 6 0 0.976866 -1.206036 0.257145 4 1 0 0.822279 -1.277354 1.317812 5 1 0 1.300894 -2.125741 -0.197706 6 6 0 0.976911 1.206116 0.256461 7 1 0 1.300759 2.125480 -0.199245 8 1 0 0.823141 1.278499 1.317188 9 6 0 -1.412434 -0.000134 0.277669 10 1 0 -1.804194 -0.000525 1.279665 11 6 0 -0.976930 1.206102 -0.256462 12 1 0 -0.823164 1.278487 -1.317189 13 1 0 -1.300790 2.125459 0.199247 14 6 0 -0.976847 -1.206049 -0.257145 15 1 0 -1.300862 -2.125760 0.197705 16 1 0 -0.822259 -1.277365 -1.317812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912484 4.0343001 2.4720753 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7718448635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554465621 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18063 -10.18063 -10.18062 -10.18061 -10.16426 Alpha occ. eigenvalues -- -10.16426 -0.80950 -0.75413 -0.69868 -0.63357 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47460 -0.45425 -0.43563 Alpha occ. eigenvalues -- -0.40536 -0.37426 -0.36279 -0.35925 -0.35141 Alpha occ. eigenvalues -- -0.33797 -0.25148 -0.19861 Alpha virt. eigenvalues -- 0.00313 0.05048 0.11105 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14417 0.15286 0.15850 0.19328 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22950 0.31503 0.32011 Alpha virt. eigenvalues -- 0.36210 0.36528 0.50415 0.50719 0.51343 Alpha virt. eigenvalues -- 0.52551 0.57459 0.57528 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63414 0.65705 0.67289 0.73341 0.75333 Alpha virt. eigenvalues -- 0.80038 0.81748 0.82563 0.85336 0.87110 Alpha virt. eigenvalues -- 0.87623 0.88489 0.91303 0.95031 0.95384 Alpha virt. eigenvalues -- 0.96030 0.97171 0.99104 1.07663 1.17192 Alpha virt. eigenvalues -- 1.18935 1.22743 1.23610 1.38002 1.39788 Alpha virt. eigenvalues -- 1.41915 1.54299 1.56245 1.56325 1.73341 Alpha virt. eigenvalues -- 1.74438 1.74764 1.79718 1.81806 1.90163 Alpha virt. eigenvalues -- 1.99376 2.02598 2.04840 2.07428 2.08768 Alpha virt. eigenvalues -- 2.10263 2.24512 2.27066 2.27316 2.27782 Alpha virt. eigenvalues -- 2.30204 2.31005 2.33062 2.50896 2.54256 Alpha virt. eigenvalues -- 2.60311 2.60524 2.77902 2.81349 2.86794 Alpha virt. eigenvalues -- 2.89749 4.17406 4.27036 4.28246 4.41859 Alpha virt. eigenvalues -- 4.42274 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786443 0.379953 0.566714 -0.033462 -0.028279 0.566649 2 H 0.379953 0.617806 -0.054909 0.005999 -0.007555 -0.054904 3 C 0.566714 -0.054909 5.088288 0.377049 0.362193 -0.046260 4 H -0.033462 0.005999 0.377049 0.571806 -0.042428 -0.009277 5 H -0.028279 -0.007555 0.362193 -0.042428 0.574624 0.005828 6 C 0.566649 -0.054904 -0.046260 -0.009277 0.005828 5.088258 7 H -0.028286 -0.007560 0.005829 -0.000096 -0.000232 0.362196 8 H -0.033437 0.005996 -0.009278 0.005322 -0.000096 0.377054 9 C -0.052479 -0.000375 -0.038338 -0.006989 0.001938 -0.038351 10 H -0.000375 0.000027 -0.001130 0.001555 -0.000045 -0.001117 11 C -0.038351 -0.001117 -0.023404 -0.000205 0.000595 0.137463 12 H -0.006985 0.001548 -0.000206 0.000080 -0.000044 -0.020645 13 H 0.001941 -0.000045 0.000595 -0.000045 -0.000002 -0.008710 14 C -0.038338 -0.001130 0.137334 -0.020646 -0.008701 -0.023404 15 H 0.001938 -0.000045 -0.008701 -0.002024 -0.000776 0.000595 16 H -0.006989 0.001555 -0.020646 0.002261 -0.002024 -0.000205 7 8 9 10 11 12 1 C -0.028286 -0.033437 -0.052479 -0.000375 -0.038351 -0.006985 2 H -0.007560 0.005996 -0.000375 0.000027 -0.001117 0.001548 3 C 0.005829 -0.009278 -0.038338 -0.001130 -0.023404 -0.000206 4 H -0.000096 0.005322 -0.006989 0.001555 -0.000205 0.000080 5 H -0.000232 -0.000096 0.001938 -0.000045 0.000595 -0.000044 6 C 0.362196 0.377054 -0.038351 -0.001117 0.137463 -0.020645 7 H 0.574677 -0.042446 0.001941 -0.000045 -0.008710 -0.002031 8 H -0.042446 0.571795 -0.006985 0.001548 -0.020645 0.002260 9 C 0.001941 -0.006985 4.786443 0.379953 0.566649 -0.033437 10 H -0.000045 0.001548 0.379953 0.617806 -0.054904 0.005996 11 C -0.008710 -0.020645 0.566649 -0.054904 5.088258 0.377054 12 H -0.002031 0.002260 -0.033437 0.005996 0.377054 0.571795 13 H -0.000772 -0.002031 -0.028286 -0.007560 0.362197 -0.042446 14 C 0.000595 -0.000206 0.566715 -0.054909 -0.046260 -0.009278 15 H -0.000002 -0.000044 -0.028279 -0.007555 0.005828 -0.000096 16 H -0.000045 0.000080 -0.033462 0.005999 -0.009277 0.005322 13 14 15 16 1 C 0.001941 -0.038338 0.001938 -0.006989 2 H -0.000045 -0.001130 -0.000045 0.001555 3 C 0.000595 0.137334 -0.008701 -0.020646 4 H -0.000045 -0.020646 -0.002024 0.002261 5 H -0.000002 -0.008701 -0.000776 -0.002024 6 C -0.008710 -0.023404 0.000595 -0.000205 7 H -0.000772 0.000595 -0.000002 -0.000045 8 H -0.002031 -0.000206 -0.000044 0.000080 9 C -0.028286 0.566715 -0.028279 -0.033462 10 H -0.007560 -0.054909 -0.007555 0.005999 11 C 0.362197 -0.046260 0.005828 -0.009277 12 H -0.042446 -0.009278 -0.000096 0.005322 13 H 0.574677 0.005829 -0.000232 -0.000096 14 C 0.005829 5.088288 0.362193 0.377049 15 H -0.000232 0.362193 0.574624 -0.042428 16 H -0.000096 0.377049 -0.042428 0.571806 Mulliken charges: 1 1 C -0.036659 2 H 0.114757 3 C -0.335129 4 H 0.151100 5 H 0.145003 6 C -0.335171 7 H 0.144986 8 H 0.151113 9 C -0.036659 10 H 0.114756 11 C -0.335170 12 H 0.151113 13 H 0.144986 14 C -0.335129 15 H 0.145003 16 H 0.151100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078098 3 C -0.039026 6 C -0.039072 9 C 0.078098 11 C -0.039071 14 C -0.039026 Electronic spatial extent (au): = 567.5226 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= -42.2001 YY= -35.4663 ZZ= -36.1368 XY= -0.0001 XZ= -1.7062 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2657 YY= 2.4681 ZZ= 1.7976 XY= -0.0001 XZ= -1.7062 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0045 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0027 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0031 YYZ= 0.0000 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6531 YYYY= -312.4024 ZZZZ= -90.7575 XXXY= -0.0003 XXXZ= -10.3622 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -1.5174 ZZZY= 0.0000 XXYY= -110.9123 XXZZ= -72.9652 YYZZ= -69.1383 XXYZ= 0.0000 YYXZ= -3.5249 ZZXY= 0.0000 N-N= 2.317718448635D+02 E-N=-1.005939535543D+03 KE= 2.325133824208D+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 -0.009033278 -0.000051144 -0.004146776 2 1 -0.002582845 0.000005904 0.009821377 3 6 0.005804188 -0.002168688 0.004202699 4 1 0.000694791 -0.001052088 -0.009239015 5 1 -0.003727650 -0.008038224 0.002735154 6 6 0.005836071 0.002246487 0.004188578 7 1 -0.003730470 0.008029222 0.002744194 8 1 0.000700171 0.001028566 -0.009233776 9 6 0.009032791 -0.000050527 0.004146439 10 1 0.002583167 0.000005837 -0.009820889 11 6 -0.005836238 0.002245926 -0.004188976 12 1 -0.000699992 0.001028604 0.009233911 13 1 0.003730576 0.008029749 -0.002744204 14 6 -0.005804082 -0.002169571 -0.004202622 15 1 0.003727357 -0.008038060 -0.002735091 16 1 -0.000694560 -0.001051993 0.009238999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821377 RMS 0.005245213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012732699 RMS 0.004226288 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071746 RMS(Int)= 0.00014012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413061 -0.000080 0.277567 2 1 0 -1.804787 -0.000407 1.279575 3 6 0 -0.978049 -1.206089 -0.257464 4 1 0 -0.823508 -1.277380 -1.318139 5 1 0 -1.302340 -2.125748 0.197293 6 6 0 -0.977031 1.206063 -0.256386 7 1 0 -1.300572 2.125472 0.199444 8 1 0 -0.823316 1.278473 -1.317119 9 6 0 1.413061 -0.000086 -0.277568 10 1 0 1.804773 -0.000414 -1.279582 11 6 0 0.977038 1.206059 0.256387 12 1 0 0.823325 1.278470 1.317120 13 1 0 1.300581 2.125465 -0.199446 14 6 0 0.978044 -1.206092 0.257464 15 1 0 1.302332 -2.125753 -0.197292 16 1 0 0.823502 -1.277382 1.318139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389227 2.121239 0.000000 4 H 2.127286 3.056418 1.074243 0.000000 5 H 2.130063 2.437389 1.075984 1.801539 0.000000 6 C 1.389247 2.121303 2.412152 2.705249 3.378256 7 H 2.129960 2.437269 3.378179 3.756335 4.251222 8 H 2.127327 3.056410 2.705524 2.555853 3.756545 9 C 2.880127 3.574806 2.678106 2.777861 3.480996 10 H 3.574796 4.424727 3.200387 2.922327 4.043805 11 C 2.677273 3.200160 3.147199 3.447980 4.037325 12 H 2.777909 2.922996 3.449246 4.023558 4.166673 13 H 3.479847 4.043532 4.036679 4.164443 5.000542 14 C 2.678106 3.200396 2.022732 2.394409 2.459581 15 H 3.480996 4.043813 2.459581 2.548575 2.634391 16 H 2.777860 2.922338 2.394409 3.108474 2.548574 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074256 1.801429 0.000000 9 C 2.677271 3.479848 2.777905 0.000000 10 H 3.200148 4.043523 2.922980 1.075859 0.000000 11 C 2.020229 2.456842 2.392162 1.389247 2.121302 12 H 2.392164 2.545103 3.106548 2.127328 3.056411 13 H 2.456840 2.631561 2.545099 2.129958 2.437266 14 C 3.147197 4.036679 3.449242 1.389227 2.121238 15 H 4.037324 5.000543 4.166671 2.130063 2.437389 16 H 3.447977 4.164443 4.023555 2.127286 3.056419 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.075999 1.801430 0.000000 14 C 2.412151 2.705524 3.378176 0.000000 15 H 3.378256 3.756545 4.251220 1.075984 0.000000 16 H 2.705248 2.555852 3.756333 1.074243 1.801539 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 1.413061 -0.000060 -0.277567 2 1 0 1.804787 -0.000385 -1.279575 3 6 0 0.978055 -1.206072 0.257464 4 1 0 0.823515 -1.277363 1.318139 5 1 0 1.302351 -2.125729 -0.197293 6 6 0 0.977025 1.206080 0.256386 7 1 0 1.300561 2.125491 -0.199445 8 1 0 0.823309 1.278489 1.317119 9 6 0 -1.413060 -0.000081 0.277568 10 1 0 -1.804773 -0.000411 1.279582 11 6 0 -0.977044 1.206065 -0.256388 12 1 0 -0.823331 1.278478 -1.317121 13 1 0 -1.300592 2.125471 0.199446 14 6 0 -0.978037 -1.206085 -0.257464 15 1 0 -1.302321 -2.125748 0.197292 16 1 0 -0.823496 -1.277374 -1.318139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911648 4.0303884 2.4706307 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7288855923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554479234 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0088 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 -0.008875778 -0.000242775 -0.004150041 2 1 -0.002585531 -0.000002192 0.009821988 3 6 0.005660139 -0.002074500 0.004258644 4 1 0.000783289 -0.001036019 -0.009220994 5 1 -0.003683943 -0.008037627 0.002759394 6 6 0.005968813 0.002330446 0.004161246 7 1 -0.003735586 0.008031235 0.002735633 8 1 0.000693659 0.001031467 -0.009237721 9 6 0.008875291 -0.000242158 0.004149703 10 1 0.002585854 -0.000002259 -0.009821500 11 6 -0.005968980 0.002329886 -0.004161643 12 1 -0.000693480 0.001031506 0.009237856 13 1 0.003735692 0.008031762 -0.002735644 14 6 -0.005660033 -0.002075385 -0.004258567 15 1 0.003683651 -0.008037464 -0.002759331 16 1 -0.000783057 -0.001035923 0.009220978 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821988 RMS 0.005233648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012816238 RMS 0.004218380 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071750 RMS(Int)= 0.00014010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413061 -0.000160 0.277567 2 1 0 -1.804787 -0.000609 1.279575 3 6 0 -0.976973 -1.205993 -0.257070 4 1 0 -0.822440 -1.277336 -1.317743 5 1 0 -1.300684 -2.125748 0.197906 6 6 0 -0.978107 1.206159 -0.256779 7 1 0 -1.302228 2.125473 0.198833 8 1 0 -0.824385 1.278517 -1.317515 9 6 0 1.413061 -0.000166 -0.277568 10 1 0 1.804773 -0.000616 -1.279582 11 6 0 0.978114 1.206155 0.256780 12 1 0 0.824394 1.278514 1.317516 13 1 0 1.302237 2.125466 -0.198835 14 6 0 0.976968 -1.205996 0.257070 15 1 0 1.300676 -2.125753 -0.197905 16 1 0 0.822434 -1.277338 1.317743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389259 2.121204 0.000000 4 H 2.127211 3.056322 1.074243 0.000000 5 H 2.130046 2.437282 1.075984 1.801586 0.000000 6 C 1.389215 2.121338 2.412152 2.705111 3.378224 7 H 2.129977 2.437375 3.378210 3.756236 4.251221 8 H 2.127402 3.056506 2.705663 2.555854 3.756645 9 C 2.880128 3.574806 2.677069 2.776795 3.479739 10 H 3.574796 4.424727 3.199465 2.921253 4.042650 11 C 2.678310 3.201082 3.147200 3.448021 4.037074 12 H 2.778975 2.924070 3.449205 4.023558 4.166351 13 H 3.481105 4.044687 4.036931 4.164766 5.000543 14 C 2.677069 3.199474 2.020452 2.392278 2.457060 15 H 3.479739 4.042658 2.457061 2.545873 2.631301 16 H 2.776794 2.921264 2.392278 3.106670 2.545872 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074256 1.801383 0.000000 9 C 2.678308 3.481106 2.778971 0.000000 10 H 3.201071 4.044679 2.924054 1.075859 0.000000 11 C 2.022509 2.459363 2.394293 1.389215 2.121338 12 H 2.394295 2.547806 3.108353 2.127403 3.056507 13 H 2.459360 2.634650 2.547801 2.129975 2.437373 14 C 3.147197 4.036931 3.449202 1.389258 2.121203 15 H 4.037073 5.000544 4.166349 2.130045 2.437282 16 H 3.448018 4.164766 4.023555 2.127211 3.056323 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.075999 1.801383 0.000000 14 C 2.412151 2.705663 3.378208 0.000000 15 H 3.378224 3.756644 4.251219 1.075984 0.000000 16 H 2.705110 2.555853 3.756235 1.074243 1.801586 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 1.413061 -0.000165 -0.277567 2 1 0 1.804787 -0.000612 -1.279576 3 6 0 0.976980 -1.206000 0.257070 4 1 0 0.822447 -1.277344 1.317743 5 1 0 1.300696 -2.125753 -0.197906 6 6 0 0.978100 1.206152 0.256779 7 1 0 1.302217 2.125468 -0.198833 8 1 0 0.824378 1.278509 1.317515 9 6 0 -1.413061 -0.000186 0.277568 10 1 0 -1.804773 -0.000638 1.279582 11 6 0 -0.978120 1.206138 -0.256780 12 1 0 -0.824400 1.278497 -1.317516 13 1 0 -1.302249 2.125447 0.198835 14 6 0 -0.976962 -1.206013 -0.257070 15 1 0 -1.300665 -2.125772 0.197905 16 1 0 -0.822427 -1.277355 -1.317743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911650 4.0303883 2.4706301 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7288792303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554479145 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 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 -0.008875746 0.000140358 -0.004149994 2 1 -0.002585499 0.000013991 0.009822029 3 6 0.005936884 -0.002252572 0.004175390 4 1 0.000688301 -0.001054959 -0.009242962 5 1 -0.003732759 -0.008040237 0.002726581 6 6 0.005692010 0.002152307 0.004244492 7 1 -0.003686739 0.008028625 0.002768429 8 1 0.000788717 0.001012523 -0.009215809 9 6 0.008875260 0.000140976 0.004149657 10 1 0.002585822 0.000013924 -0.009821542 11 6 -0.005692176 0.002151744 -0.004244890 12 1 -0.000788537 0.001012562 0.009215944 13 1 0.003686845 0.008029151 -0.002768440 14 6 -0.005936779 -0.002253455 -0.004175313 15 1 0.003732467 -0.008040074 -0.002726518 16 1 -0.000688069 -0.001054864 0.009242946 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822029 RMS 0.005233312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012770407 RMS 0.004218321 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 --- -0.02505 0.00811 0.01312 0.01746 0.02297 Eigenvalues --- 0.02361 0.03460 0.04455 0.05990 0.06143 Eigenvalues --- 0.06170 0.06285 0.07008 0.07077 0.07253 Eigenvalues --- 0.07732 0.07982 0.07989 0.08446 0.08704 Eigenvalues --- 0.09236 0.09678 0.11493 0.14544 0.14736 Eigenvalues --- 0.15102 0.16956 0.22074 0.36482 0.36482 Eigenvalues --- 0.36484 0.36484 0.36499 0.36500 0.36697 Eigenvalues --- 0.36698 0.36699 0.36700 0.43199 0.45858 Eigenvalues --- 0.47452 0.47549 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 -0.61108 0.60463 -0.11260 -0.11260 0.10947 A12 D38 D2 D36 D10 1 0.10947 -0.09455 -0.09455 -0.09319 -0.09319 RFO step: Lambda0=2.883682788D-07 Lambda=-4.23436290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01689495 RMS(Int)= 0.00012741 Iteration 2 RMS(Cart)= 0.00008167 RMS(Int)= 0.00005125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02735 0.02735 2.06043 R2 2.62529 0.01269 0.00000 0.02606 0.02606 2.65134 R3 2.62527 0.01273 0.00000 0.02679 0.02679 2.65206 R4 2.03002 0.00928 0.00000 0.02499 0.02499 2.05501 R5 2.03331 0.00915 0.00000 0.02479 0.02479 2.05810 R6 3.81776 0.00279 0.00000 0.00672 0.00673 3.82449 R7 2.03334 0.00915 0.00000 0.02479 0.02479 2.05813 R8 2.03005 0.00928 0.00000 0.02501 0.02501 2.05506 R9 3.81733 0.00277 0.00000 0.00135 0.00134 3.81867 R10 2.03308 0.01010 0.00000 0.02735 0.02735 2.06043 R11 2.62527 0.01273 0.00000 0.02679 0.02679 2.65206 R12 2.62529 0.01269 0.00000 0.02606 0.02606 2.65134 R13 2.03005 0.00928 0.00000 0.02501 0.02501 2.05505 R14 2.03334 0.00915 0.00000 0.02479 0.02479 2.05813 R15 2.03332 0.00915 0.00000 0.02479 0.02479 2.05810 R16 2.03002 0.00928 0.00000 0.02499 0.02499 2.05501 A1 2.06280 -0.00025 0.00000 -0.00595 -0.00605 2.05675 A2 2.06298 -0.00027 0.00000 -0.00610 -0.00619 2.05679 A3 2.10295 0.00019 0.00000 0.00336 0.00320 2.10615 A4 2.07470 -0.00032 0.00000 -0.00448 -0.00452 2.07018 A5 2.07694 0.00007 0.00000 0.00132 0.00121 2.07815 A6 1.77747 0.00058 0.00000 0.01000 0.00994 1.78742 A7 1.98666 -0.00043 0.00000 -0.00780 -0.00783 1.97882 A8 1.68322 -0.00026 0.00000 -0.00093 -0.00089 1.68233 A9 1.75545 0.00085 0.00000 0.00981 0.00978 1.76523 A10 2.07680 0.00007 0.00000 0.00105 0.00091 2.07771 A11 2.07489 -0.00033 0.00000 -0.00499 -0.00503 2.06986 A12 1.77787 0.00058 0.00000 0.01085 0.01078 1.78864 A13 1.98635 -0.00041 0.00000 -0.00791 -0.00796 1.97839 A14 1.75542 0.00085 0.00000 0.00974 0.00972 1.76515 A15 1.68330 -0.00026 0.00000 -0.00011 -0.00007 1.68323 A16 2.06298 -0.00027 0.00000 -0.00610 -0.00619 2.05679 A17 2.06280 -0.00025 0.00000 -0.00595 -0.00605 2.05675 A18 2.10295 0.00019 0.00000 0.00336 0.00320 2.10615 A19 1.77786 0.00058 0.00000 0.01085 0.01078 1.78864 A20 1.68331 -0.00026 0.00000 -0.00011 -0.00007 1.68323 A21 1.75542 0.00085 0.00000 0.00974 0.00973 1.76514 A22 2.07489 -0.00033 0.00000 -0.00499 -0.00503 2.06986 A23 2.07680 0.00007 0.00000 0.00105 0.00091 2.07771 A24 1.98635 -0.00041 0.00000 -0.00791 -0.00796 1.97839 A25 1.77747 0.00058 0.00000 0.01000 0.00994 1.78742 A26 1.75545 0.00085 0.00000 0.00981 0.00978 1.76523 A27 1.68322 -0.00026 0.00000 -0.00093 -0.00089 1.68233 A28 2.07694 0.00007 0.00000 0.00133 0.00121 2.07815 A29 2.07470 -0.00032 0.00000 -0.00448 -0.00452 2.07018 A30 1.98666 -0.00043 0.00000 -0.00780 -0.00783 1.97882 D1 2.87151 -0.00010 0.00000 0.00262 0.00265 2.87415 D2 0.31604 0.00129 0.00000 0.02524 0.02523 0.34127 D3 -1.59181 -0.00016 0.00000 0.00614 0.00612 -1.58569 D4 -0.62472 -0.00117 0.00000 -0.02594 -0.02591 -0.65062 D5 3.10301 0.00022 0.00000 -0.00332 -0.00332 3.09968 D6 1.19515 -0.00123 0.00000 -0.02242 -0.02243 1.17272 D7 -0.31568 -0.00129 0.00000 -0.02638 -0.02636 -0.34204 D8 -2.87056 0.00009 0.00000 -0.00208 -0.00211 -2.87267 D9 1.59234 0.00016 0.00000 -0.00693 -0.00689 1.58545 D10 -3.10261 -0.00022 0.00000 0.00215 0.00217 -3.10044 D11 0.62569 0.00115 0.00000 0.02645 0.02642 0.65211 D12 -1.19459 0.00123 0.00000 0.02160 0.02163 -1.17295 D13 -0.96034 0.00068 0.00000 0.01238 0.01246 -0.94788 D14 -3.10524 0.00008 0.00000 0.00373 0.00374 -3.10151 D15 1.15748 0.00041 0.00000 0.00997 0.01001 1.16750 D16 1.15748 0.00041 0.00000 0.00997 0.01001 1.16750 D17 -0.98742 -0.00019 0.00000 0.00131 0.00129 -0.98613 D18 -3.00787 0.00014 0.00000 0.00756 0.00756 -3.00031 D19 -3.10524 0.00008 0.00000 0.00373 0.00374 -3.10151 D20 1.03304 -0.00052 0.00000 -0.00493 -0.00499 1.02806 D21 -0.98742 -0.00019 0.00000 0.00131 0.00129 -0.98613 D22 0.95900 -0.00068 0.00000 -0.01182 -0.01188 0.94711 D23 -1.15916 -0.00040 0.00000 -0.00934 -0.00938 -1.16854 D24 3.10387 -0.00008 0.00000 -0.00319 -0.00319 3.10068 D25 3.10387 -0.00009 0.00000 -0.00319 -0.00319 3.10068 D26 0.98571 0.00020 0.00000 -0.00071 -0.00068 0.98503 D27 -1.03444 0.00051 0.00000 0.00544 0.00551 -1.02893 D28 -1.15916 -0.00040 0.00000 -0.00934 -0.00938 -1.16854 D29 3.00587 -0.00012 0.00000 -0.00687 -0.00688 2.99899 D30 0.98571 0.00020 0.00000 -0.00071 -0.00068 0.98503 D31 1.59232 0.00016 0.00000 -0.00692 -0.00689 1.58544 D32 -2.87058 0.00009 0.00000 -0.00208 -0.00210 -2.87268 D33 -0.31569 -0.00129 0.00000 -0.02638 -0.02636 -0.34205 D34 -1.19459 0.00123 0.00000 0.02160 0.02164 -1.17296 D35 0.62569 0.00115 0.00000 0.02645 0.02642 0.65211 D36 -3.10261 -0.00022 0.00000 0.00215 0.00216 -3.10044 D37 -1.59180 -0.00016 0.00000 0.00613 0.00612 -1.58568 D38 0.31606 0.00129 0.00000 0.02523 0.02522 0.34128 D39 2.87152 -0.00010 0.00000 0.00261 0.00264 2.87416 D40 1.19515 -0.00123 0.00000 -0.02242 -0.02243 1.17272 D41 3.10301 0.00022 0.00000 -0.00332 -0.00333 3.09969 D42 -0.62471 -0.00117 0.00000 -0.02594 -0.02591 -0.65062 Item Value Threshold Converged? Maximum Force 0.012733 0.000450 NO RMS Force 0.004226 0.000300 NO Maximum Displacement 0.045676 0.001800 NO RMS Displacement 0.016866 0.001200 NO Predicted change in Energy=-2.157940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428419 -0.000091 0.275522 2 1 0 -1.819960 -0.000273 1.293128 3 6 0 -0.979498 -1.219301 -0.254094 4 1 0 -0.825967 -1.295580 -1.327962 5 1 0 -1.315115 -2.149788 0.201643 6 6 0 -0.978093 1.219356 -0.253357 7 1 0 -1.313564 2.149642 0.202930 8 1 0 -0.825927 1.296340 -1.327391 9 6 0 1.428419 -0.000097 -0.275523 10 1 0 1.819952 -0.000281 -1.293132 11 6 0 0.978099 1.219351 0.253357 12 1 0 0.825935 1.296336 1.327391 13 1 0 1.313573 2.149637 -0.202932 14 6 0 0.979492 -1.219304 0.254094 15 1 0 1.315105 -2.149794 -0.201642 16 1 0 0.825962 -1.295582 1.327962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090333 0.000000 3 C 1.403031 2.141565 0.000000 4 H 2.147651 3.088034 1.087467 0.000000 5 H 2.153948 2.463051 1.089101 1.818964 0.000000 6 C 1.403409 2.141927 2.438657 2.739127 3.416392 7 H 2.154022 2.463149 3.416174 3.801439 4.299430 8 H 2.147804 3.088111 2.739343 2.591920 3.801716 9 C 2.909498 3.607303 2.699070 2.805024 3.517931 10 H 3.607297 4.465166 3.225295 2.946167 4.084529 11 C 2.697936 3.224553 3.168077 3.475644 4.075856 12 H 2.805221 2.946715 3.476939 4.061737 4.210364 13 H 3.516926 4.084034 4.075602 4.208663 5.055564 14 C 2.699070 3.225301 2.023832 2.401750 2.476645 15 H 3.517930 4.084533 2.476645 2.565632 2.660958 16 H 2.805024 2.946174 2.401750 3.127747 2.565633 6 7 8 9 10 6 C 0.000000 7 H 1.089116 0.000000 8 H 1.087488 1.818736 0.000000 9 C 2.697935 3.516926 2.805218 0.000000 10 H 3.224546 4.084029 2.946705 1.090333 0.000000 11 C 2.020753 2.473803 2.399833 1.403409 2.141926 12 H 2.399835 2.563201 3.126742 2.147804 3.088111 13 H 2.473802 2.658303 2.563198 2.154023 2.463149 14 C 3.168076 4.075601 3.476938 1.403031 2.141564 15 H 4.075855 5.055564 4.210364 2.153949 2.463052 16 H 3.475643 4.208662 4.061735 2.147650 3.088034 11 12 13 14 15 11 C 0.000000 12 H 1.087488 0.000000 13 H 1.089115 1.818737 0.000000 14 C 2.438656 2.739342 3.416174 0.000000 15 H 3.416392 3.801715 4.299431 1.089101 0.000000 16 H 2.739126 2.591918 3.801438 1.087467 1.818964 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 1.429209 -0.000090 -0.271397 2 1 0 1.823686 -0.000272 -1.287868 3 6 0 0.978763 -1.219301 0.256921 4 1 0 0.822133 -1.295581 1.330341 5 1 0 1.315697 -2.149787 -0.197846 6 6 0 0.977354 1.219355 0.256180 7 1 0 1.314139 2.149642 -0.199138 8 1 0 0.822087 1.296339 1.329770 9 6 0 -1.429209 -0.000104 0.271398 10 1 0 -1.823678 -0.000289 1.287872 11 6 0 -0.977366 1.219346 -0.256180 12 1 0 -0.822102 1.296330 -1.329771 13 1 0 -1.314159 2.149630 0.199138 14 6 0 -0.978752 -1.219310 -0.256921 15 1 0 -1.315676 -2.149800 0.197844 16 1 0 -0.822121 -1.295587 -1.330342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5000074 3.9825251 2.4282752 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6752344921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001460 0.000001 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556661629 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003302588 -0.000156052 -0.001537869 2 1 0.000594644 0.000006420 0.000257628 3 6 0.002439044 0.000633880 0.001495838 4 1 -0.000660737 -0.000149785 -0.000157669 5 1 -0.000794138 0.000256684 -0.000384156 6 6 0.002840860 -0.000471920 0.001500250 7 1 -0.000839052 -0.000256673 -0.000403542 8 1 -0.000721081 0.000137455 -0.000177614 9 6 0.003302297 -0.000155900 0.001537674 10 1 -0.000594361 0.000006383 -0.000257514 11 6 -0.002840916 -0.000472066 -0.001500350 12 1 0.000721094 0.000137525 0.000177657 13 1 0.000839055 -0.000256651 0.000403592 14 6 -0.002439023 0.000633755 -0.001495719 15 1 0.000794088 0.000256732 0.000384096 16 1 0.000660813 -0.000149786 0.000157696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302588 RMS 0.001219263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913115 RMS 0.000369609 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 --- -0.02490 0.00176 0.00811 0.01699 0.02306 Eigenvalues --- 0.02363 0.03454 0.04396 0.05911 0.06032 Eigenvalues --- 0.06200 0.06322 0.06887 0.06979 0.07166 Eigenvalues --- 0.07703 0.08014 0.08026 0.08190 0.08770 Eigenvalues --- 0.09320 0.09539 0.11578 0.14585 0.14618 Eigenvalues --- 0.14980 0.17046 0.22082 0.36482 0.36483 Eigenvalues --- 0.36484 0.36486 0.36499 0.36616 0.36697 Eigenvalues --- 0.36699 0.36700 0.37111 0.43277 0.45930 Eigenvalues --- 0.47452 0.48214 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.62102 -0.59775 -0.11211 -0.11211 0.10847 A6 D7 D33 D41 D5 1 0.10847 0.09663 0.09663 0.09119 0.09119 RFO step: Lambda0=2.264849683D-06 Lambda=-1.65622162D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.02199978 RMS(Int)= 0.00153801 Iteration 2 RMS(Cart)= 0.00114455 RMS(Int)= 0.00118052 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00118052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00003 0.00000 0.00228 0.00228 2.06271 R2 2.65134 -0.00047 0.00000 0.00514 0.00516 2.65651 R3 2.65206 -0.00030 0.00000 0.00433 0.00431 2.65637 R4 2.05501 0.00007 0.00000 0.00303 0.00303 2.05804 R5 2.05810 -0.00013 0.00000 0.00149 0.00149 2.05959 R6 3.82449 0.00023 0.00000 -0.19098 -0.19098 3.63351 R7 2.05813 -0.00013 0.00000 0.00151 0.00151 2.05964 R8 2.05506 0.00008 0.00000 0.00304 0.00304 2.05810 R9 3.81867 0.00004 0.00000 -0.16488 -0.16488 3.65379 R10 2.06043 0.00003 0.00000 0.00228 0.00228 2.06271 R11 2.65206 -0.00030 0.00000 0.00433 0.00431 2.65637 R12 2.65134 -0.00047 0.00000 0.00514 0.00517 2.65651 R13 2.05505 0.00008 0.00000 0.00304 0.00304 2.05810 R14 2.05813 -0.00013 0.00000 0.00151 0.00151 2.05964 R15 2.05810 -0.00013 0.00000 0.00149 0.00149 2.05959 R16 2.05501 0.00007 0.00000 0.00303 0.00303 2.05804 A1 2.05675 0.00012 0.00000 -0.00900 -0.01079 2.04596 A2 2.05679 0.00009 0.00000 -0.00922 -0.01103 2.04577 A3 2.10615 -0.00043 0.00000 -0.02268 -0.02614 2.08001 A4 2.07018 -0.00007 0.00000 -0.01704 -0.01996 2.05022 A5 2.07815 -0.00045 0.00000 -0.02443 -0.02656 2.05159 A6 1.78742 0.00037 0.00000 0.04866 0.04926 1.83667 A7 1.97882 -0.00009 0.00000 -0.02498 -0.02706 1.95176 A8 1.68233 0.00010 0.00000 0.03278 0.03300 1.71533 A9 1.76523 0.00058 0.00000 0.03242 0.03248 1.79771 A10 2.07771 -0.00046 0.00000 -0.02339 -0.02533 2.05237 A11 2.06986 -0.00010 0.00000 -0.01704 -0.01975 2.05011 A12 1.78864 0.00038 0.00000 0.04333 0.04389 1.83254 A13 1.97839 -0.00009 0.00000 -0.02445 -0.02651 1.95188 A14 1.76515 0.00059 0.00000 0.03495 0.03493 1.80008 A15 1.68323 0.00016 0.00000 0.03270 0.03297 1.71621 A16 2.05679 0.00009 0.00000 -0.00921 -0.01102 2.04577 A17 2.05675 0.00012 0.00000 -0.00900 -0.01079 2.04596 A18 2.10615 -0.00043 0.00000 -0.02268 -0.02614 2.08001 A19 1.78864 0.00038 0.00000 0.04334 0.04389 1.83254 A20 1.68323 0.00016 0.00000 0.03269 0.03297 1.71621 A21 1.76514 0.00059 0.00000 0.03495 0.03493 1.80008 A22 2.06986 -0.00010 0.00000 -0.01704 -0.01975 2.05011 A23 2.07771 -0.00046 0.00000 -0.02338 -0.02533 2.05238 A24 1.97839 -0.00009 0.00000 -0.02445 -0.02652 1.95188 A25 1.78742 0.00037 0.00000 0.04866 0.04926 1.83667 A26 1.76523 0.00058 0.00000 0.03242 0.03248 1.79771 A27 1.68233 0.00010 0.00000 0.03278 0.03300 1.71533 A28 2.07815 -0.00045 0.00000 -0.02443 -0.02656 2.05159 A29 2.07018 -0.00007 0.00000 -0.01704 -0.01996 2.05022 A30 1.97882 -0.00009 0.00000 -0.02498 -0.02706 1.95176 D1 2.87415 -0.00027 0.00000 -0.02282 -0.02219 2.85197 D2 0.34127 0.00082 0.00000 0.10214 0.10112 0.44239 D3 -1.58569 0.00005 0.00000 0.04032 0.04027 -1.54541 D4 -0.65062 -0.00089 0.00000 -0.14297 -0.14174 -0.79236 D5 3.09968 0.00021 0.00000 -0.01801 -0.01844 3.08125 D6 1.17272 -0.00056 0.00000 -0.07982 -0.07928 1.09344 D7 -0.34204 -0.00086 0.00000 -0.10011 -0.09915 -0.44119 D8 -2.87267 0.00030 0.00000 0.02139 0.02079 -2.85189 D9 1.58545 -0.00009 0.00000 -0.03835 -0.03833 1.54711 D10 -3.10044 -0.00025 0.00000 0.02000 0.02034 -3.08011 D11 0.65211 0.00091 0.00000 0.14150 0.14028 0.79239 D12 -1.17295 0.00053 0.00000 0.08176 0.08115 -1.09180 D13 -0.94788 -0.00016 0.00000 0.01481 0.01556 -0.93232 D14 -3.10151 -0.00004 0.00000 0.01021 0.01025 -3.09125 D15 1.16750 -0.00010 0.00000 0.02030 0.02105 1.18854 D16 1.16750 -0.00010 0.00000 0.02030 0.02105 1.18854 D17 -0.98613 0.00002 0.00000 0.01571 0.01574 -0.97039 D18 -3.00031 -0.00004 0.00000 0.02580 0.02653 -2.97378 D19 -3.10151 -0.00004 0.00000 0.01021 0.01025 -3.09125 D20 1.02806 0.00008 0.00000 0.00561 0.00494 1.03300 D21 -0.98613 0.00002 0.00000 0.01571 0.01574 -0.97039 D22 0.94711 0.00015 0.00000 -0.01402 -0.01489 0.93222 D23 -1.16854 0.00010 0.00000 -0.01822 -0.01894 -1.18748 D24 3.10068 0.00003 0.00000 -0.00924 -0.00940 3.09128 D25 3.10068 0.00003 0.00000 -0.00924 -0.00941 3.09128 D26 0.98503 -0.00002 0.00000 -0.01344 -0.01345 0.97158 D27 -1.02893 -0.00009 0.00000 -0.00446 -0.00392 -1.03285 D28 -1.16854 0.00010 0.00000 -0.01822 -0.01894 -1.18748 D29 2.99899 0.00005 0.00000 -0.02242 -0.02298 2.97601 D30 0.98503 -0.00002 0.00000 -0.01344 -0.01345 0.97158 D31 1.58544 -0.00009 0.00000 -0.03833 -0.03832 1.54712 D32 -2.87268 0.00030 0.00000 0.02141 0.02081 -2.85187 D33 -0.34205 -0.00086 0.00000 -0.10009 -0.09914 -0.44119 D34 -1.17296 0.00053 0.00000 0.08176 0.08116 -1.09180 D35 0.65211 0.00091 0.00000 0.14150 0.14028 0.79239 D36 -3.10044 -0.00025 0.00000 0.01999 0.02033 -3.08011 D37 -1.58568 0.00005 0.00000 0.04030 0.04025 -1.54543 D38 0.34128 0.00082 0.00000 0.10212 0.10109 0.44238 D39 2.87416 -0.00027 0.00000 -0.02284 -0.02221 2.85195 D40 1.17272 -0.00056 0.00000 -0.07983 -0.07928 1.09344 D41 3.09969 0.00021 0.00000 -0.01801 -0.01844 3.08124 D42 -0.65062 -0.00089 0.00000 -0.14297 -0.14174 -0.79236 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.090787 0.001800 NO RMS Displacement 0.022299 0.001200 NO Predicted change in Energy=-8.494376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440266 -0.000260 0.261172 2 1 0 -1.813303 -0.000182 1.286990 3 6 0 -0.931457 -1.211906 -0.238028 4 1 0 -0.817545 -1.302228 -1.317349 5 1 0 -1.298858 -2.135328 0.209369 6 6 0 -0.936545 1.212706 -0.239771 7 1 0 -1.306496 2.135683 0.206506 8 1 0 -0.823073 1.301821 -1.319270 9 6 0 1.440264 -0.000267 -0.261173 10 1 0 1.813312 -0.000191 -1.286987 11 6 0 0.936547 1.212702 0.239768 12 1 0 0.823076 1.301818 1.319268 13 1 0 1.306503 2.135677 -0.206507 14 6 0 0.931450 -1.211910 0.238027 15 1 0 1.298846 -2.135334 -0.209371 16 1 0 0.817539 -1.302231 1.317349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091540 0.000000 3 C 1.405764 2.138132 0.000000 4 H 2.138838 3.077246 1.089068 0.000000 5 H 2.140373 2.446379 1.089888 1.804602 0.000000 6 C 1.405690 2.137943 2.424618 2.738654 3.397401 7 H 2.140826 2.446674 3.397737 3.792155 4.271019 8 H 2.138724 3.077070 2.738550 2.604055 3.791715 9 C 2.927507 3.603124 2.663394 2.812172 3.504666 10 H 3.603133 4.447212 3.178415 2.935580 4.059987 11 C 2.668515 3.182677 3.097814 3.438942 4.025824 12 H 2.817391 2.940534 3.438367 4.052708 4.189087 13 H 3.510797 4.065172 4.026882 4.191031 5.020194 14 C 2.663395 3.178409 1.922772 2.342293 2.414083 15 H 3.504666 4.059980 2.414082 2.529979 2.631237 16 H 2.812174 2.935572 2.342294 3.100828 2.529981 6 7 8 9 10 6 C 0.000000 7 H 1.089914 0.000000 8 H 1.089099 1.804720 0.000000 9 C 2.668516 3.510797 2.817392 0.000000 10 H 3.182686 4.065179 2.940545 1.091540 0.000000 11 C 1.933502 2.425746 2.352617 1.405690 2.137945 12 H 2.352617 2.543354 3.109934 2.138723 3.077069 13 H 2.425747 2.645439 2.543355 2.140826 2.446676 14 C 3.097816 4.026882 3.438368 1.405764 2.138133 15 H 4.025825 5.020194 4.189088 2.140373 2.446379 16 H 3.438944 4.191032 4.052710 2.138838 3.077245 11 12 13 14 15 11 C 0.000000 12 H 1.089099 0.000000 13 H 1.089914 1.804720 0.000000 14 C 2.424618 2.738550 3.397738 0.000000 15 H 3.397401 3.791715 4.271019 1.089888 0.000000 16 H 2.738655 2.604055 3.792155 1.089068 1.804602 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 1.443259 -0.000408 -0.244085 2 1 0 1.828427 -0.000335 -1.265411 3 6 0 0.928553 -1.212047 0.249050 4 1 0 0.801857 -1.302366 1.326945 5 1 0 1.301217 -2.135474 -0.193962 6 6 0 0.933653 1.212565 0.250852 7 1 0 1.308880 2.135537 -0.191009 8 1 0 0.807398 1.301682 1.328931 9 6 0 -1.443259 -0.000375 0.244085 10 1 0 -1.828437 -0.000294 1.265406 11 6 0 -0.933624 1.212587 -0.250851 12 1 0 -0.807367 1.301700 -1.328930 13 1 0 -1.308830 2.135567 0.191008 14 6 0 -0.928582 -1.212026 -0.249049 15 1 0 -1.301266 -2.135444 0.193963 16 1 0 -0.801888 -1.302348 -1.326945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670207 4.1176403 2.4821729 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6376029273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.005637 0.000008 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556462731 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0099 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 0.003436273 0.001009316 0.006270988 2 1 -0.000941323 -0.000014871 -0.000619461 3 6 -0.000594803 -0.005386497 -0.004136459 4 1 0.000054542 -0.000007410 -0.000360030 5 1 0.000340834 -0.000764211 0.000103446 6 6 -0.001821809 0.004423964 -0.003752989 7 1 0.000591360 0.000731718 0.000254105 8 1 0.000581905 0.000007950 -0.000220872 9 6 -0.003435582 0.001009231 -0.006270985 10 1 0.000940842 -0.000014797 0.000619362 11 6 0.001822043 0.004424047 0.003753325 12 1 -0.000582129 0.000007934 0.000220784 13 1 -0.000591321 0.000731653 -0.000254257 14 6 0.000594515 -0.005386340 0.004136464 15 1 -0.000340633 -0.000764226 -0.000103401 16 1 -0.000054712 -0.000007463 0.000359980 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270988 RMS 0.002407061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005994649 RMS 0.001371303 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02403 0.00797 0.00811 0.01699 0.02343 Eigenvalues --- 0.02487 0.03509 0.04180 0.05680 0.05695 Eigenvalues --- 0.06280 0.06376 0.06810 0.07020 0.07484 Eigenvalues --- 0.07590 0.08202 0.08225 0.08249 0.09116 Eigenvalues --- 0.09561 0.09622 0.11996 0.13980 0.14334 Eigenvalues --- 0.15308 0.17183 0.22126 0.36482 0.36483 Eigenvalues --- 0.36484 0.36491 0.36499 0.36617 0.36697 Eigenvalues --- 0.36699 0.36700 0.37085 0.43398 0.45882 Eigenvalues --- 0.47452 0.48128 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.61512 0.61106 -0.11059 -0.11059 0.11027 A12 D33 D7 D36 D10 1 0.11027 -0.08606 -0.08606 -0.08529 -0.08529 RFO step: Lambda0=3.336609719D-06 Lambda=-1.04542589D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01116281 RMS(Int)= 0.00033430 Iteration 2 RMS(Cart)= 0.00026422 RMS(Int)= 0.00027417 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 -0.00027 0.00000 -0.00148 -0.00148 2.06123 R2 2.65651 0.00599 0.00000 0.00387 0.00388 2.66039 R3 2.65637 0.00488 0.00000 0.00389 0.00388 2.66025 R4 2.05804 0.00037 0.00000 -0.00081 -0.00081 2.05723 R5 2.05959 0.00057 0.00000 -0.00004 -0.00004 2.05955 R6 3.63351 -0.00042 0.00000 0.08097 0.08097 3.71449 R7 2.05964 0.00052 0.00000 -0.00011 -0.00011 2.05953 R8 2.05810 0.00029 0.00000 -0.00089 -0.00089 2.05721 R9 3.65379 -0.00056 0.00000 0.06370 0.06369 3.71748 R10 2.06271 -0.00027 0.00000 -0.00148 -0.00148 2.06123 R11 2.65637 0.00488 0.00000 0.00389 0.00388 2.66025 R12 2.65651 0.00599 0.00000 0.00387 0.00388 2.66039 R13 2.05810 0.00029 0.00000 -0.00089 -0.00089 2.05721 R14 2.05964 0.00052 0.00000 -0.00011 -0.00011 2.05953 R15 2.05959 0.00057 0.00000 -0.00004 -0.00004 2.05955 R16 2.05804 0.00037 0.00000 -0.00081 -0.00081 2.05723 A1 2.04596 -0.00041 0.00000 0.00600 0.00552 2.05148 A2 2.04577 -0.00038 0.00000 0.00614 0.00565 2.05142 A3 2.08001 0.00160 0.00000 0.01625 0.01527 2.09528 A4 2.05022 -0.00021 0.00000 0.00978 0.00917 2.05940 A5 2.05159 0.00100 0.00000 0.01355 0.01312 2.06471 A6 1.83667 -0.00132 0.00000 -0.02673 -0.02650 1.81017 A7 1.95176 -0.00023 0.00000 0.01108 0.01075 1.96251 A8 1.71533 0.00096 0.00000 -0.00998 -0.00992 1.70541 A9 1.79771 -0.00041 0.00000 -0.01228 -0.01229 1.78541 A10 2.05237 0.00098 0.00000 0.01292 0.01253 2.06490 A11 2.05011 -0.00003 0.00000 0.01006 0.00948 2.05958 A12 1.83254 -0.00108 0.00000 -0.02312 -0.02293 1.80960 A13 1.95188 -0.00012 0.00000 0.01114 0.01078 1.96266 A14 1.80008 -0.00060 0.00000 -0.01453 -0.01456 1.78552 A15 1.71621 0.00047 0.00000 -0.01121 -0.01113 1.70508 A16 2.04577 -0.00038 0.00000 0.00614 0.00565 2.05142 A17 2.04596 -0.00041 0.00000 0.00600 0.00552 2.05148 A18 2.08001 0.00160 0.00000 0.01625 0.01527 2.09528 A19 1.83254 -0.00108 0.00000 -0.02313 -0.02293 1.80960 A20 1.71621 0.00047 0.00000 -0.01121 -0.01113 1.70508 A21 1.80008 -0.00060 0.00000 -0.01454 -0.01456 1.78552 A22 2.05011 -0.00003 0.00000 0.01006 0.00948 2.05958 A23 2.05238 0.00098 0.00000 0.01292 0.01253 2.06490 A24 1.95188 -0.00012 0.00000 0.01114 0.01078 1.96266 A25 1.83667 -0.00132 0.00000 -0.02673 -0.02650 1.81017 A26 1.79771 -0.00041 0.00000 -0.01228 -0.01229 1.78541 A27 1.71533 0.00095 0.00000 -0.00998 -0.00992 1.70541 A28 2.05159 0.00100 0.00000 0.01355 0.01312 2.06471 A29 2.05022 -0.00021 0.00000 0.00978 0.00917 2.05940 A30 1.95176 -0.00023 0.00000 0.01108 0.01075 1.96251 D1 2.85197 -0.00023 0.00000 0.00463 0.00473 2.85669 D2 0.44239 -0.00090 0.00000 -0.04663 -0.04682 0.39557 D3 -1.54541 0.00000 0.00000 -0.02002 -0.02003 -1.56544 D4 -0.79236 0.00134 0.00000 0.06566 0.06591 -0.72645 D5 3.08125 0.00067 0.00000 0.01440 0.01437 3.09561 D6 1.09344 0.00157 0.00000 0.04101 0.04116 1.13460 D7 -0.44119 0.00107 0.00000 0.04591 0.04610 -0.39509 D8 -2.85189 -0.00002 0.00000 -0.00508 -0.00518 -2.85707 D9 1.54711 0.00010 0.00000 0.01864 0.01864 1.56575 D10 -3.08011 -0.00049 0.00000 -0.01507 -0.01505 -3.09515 D11 0.79239 -0.00159 0.00000 -0.06606 -0.06633 0.72606 D12 -1.09180 -0.00146 0.00000 -0.04234 -0.04251 -1.13431 D13 -0.93232 0.00061 0.00000 -0.00778 -0.00754 -0.93986 D14 -3.09125 0.00028 0.00000 -0.00496 -0.00493 -3.09619 D15 1.18854 0.00033 0.00000 -0.01022 -0.01001 1.17853 D16 1.18854 0.00033 0.00000 -0.01022 -0.01001 1.17853 D17 -0.97039 0.00000 0.00000 -0.00740 -0.00741 -0.97780 D18 -2.97378 0.00005 0.00000 -0.01266 -0.01248 -2.98626 D19 -3.09125 0.00028 0.00000 -0.00496 -0.00493 -3.09619 D20 1.03300 -0.00004 0.00000 -0.00213 -0.00233 1.03067 D21 -0.97039 0.00000 0.00000 -0.00740 -0.00740 -0.97780 D22 0.93222 -0.00056 0.00000 0.00783 0.00755 0.93977 D23 -1.18748 -0.00036 0.00000 0.00917 0.00896 -1.17852 D24 3.09128 -0.00022 0.00000 0.00490 0.00484 3.09612 D25 3.09128 -0.00022 0.00000 0.00490 0.00484 3.09612 D26 0.97158 -0.00002 0.00000 0.00624 0.00625 0.97783 D27 -1.03285 0.00011 0.00000 0.00198 0.00213 -1.03071 D28 -1.18748 -0.00036 0.00000 0.00917 0.00896 -1.17852 D29 2.97601 -0.00016 0.00000 0.01051 0.01037 2.98637 D30 0.97158 -0.00002 0.00000 0.00624 0.00625 0.97783 D31 1.54712 0.00010 0.00000 0.01863 0.01863 1.56575 D32 -2.85187 -0.00002 0.00000 -0.00509 -0.00519 -2.85706 D33 -0.44119 0.00107 0.00000 0.04591 0.04609 -0.39509 D34 -1.09180 -0.00146 0.00000 -0.04234 -0.04251 -1.13431 D35 0.79239 -0.00159 0.00000 -0.06606 -0.06633 0.72606 D36 -3.08011 -0.00049 0.00000 -0.01507 -0.01504 -3.09515 D37 -1.54543 0.00000 0.00000 -0.02001 -0.02002 -1.56544 D38 0.44238 -0.00090 0.00000 -0.04662 -0.04681 0.39557 D39 2.85195 -0.00023 0.00000 0.00464 0.00474 2.85669 D40 1.09344 0.00157 0.00000 0.04101 0.04116 1.13460 D41 3.08124 0.00067 0.00000 0.01440 0.01437 3.09561 D42 -0.79236 0.00134 0.00000 0.06566 0.06591 -0.72645 Item Value Threshold Converged? Maximum Force 0.005995 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.037712 0.001800 NO RMS Displacement 0.011087 0.001200 NO Predicted change in Energy=-5.509702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429830 0.000000 0.269381 2 1 0 -1.812719 0.000012 1.290725 3 6 0 -0.951413 -1.219420 -0.246447 4 1 0 -0.823155 -1.303120 -1.324258 5 1 0 -1.307708 -2.145986 0.203375 6 6 0 -0.952175 1.219550 -0.246646 7 1 0 -1.308571 2.146075 0.203151 8 1 0 -0.823555 1.303193 -1.324406 9 6 0 1.429829 -0.000006 -0.269382 10 1 0 1.812720 0.000003 -1.290725 11 6 0 0.952179 1.219546 0.246644 12 1 0 0.823560 1.303190 1.324405 13 1 0 1.308579 2.146070 -0.203152 14 6 0 0.951407 -1.219424 0.246446 15 1 0 1.307697 -2.145991 -0.203375 16 1 0 0.823148 -1.303123 1.324258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090755 0.000000 3 C 1.407816 2.142839 0.000000 4 H 2.146127 3.084724 1.088638 0.000000 5 H 2.150471 2.458184 1.089867 1.810767 0.000000 6 C 1.407743 2.142736 2.438970 2.746226 3.414053 7 H 2.150518 2.458164 3.414126 3.803361 4.292061 8 H 2.146169 3.084743 2.746256 2.606313 3.803334 9 C 2.909968 3.598340 2.675408 2.808345 3.510389 10 H 3.598341 4.450583 3.196551 2.940593 4.071200 11 C 2.676150 3.197191 3.132947 3.461703 4.054105 12 H 2.808762 2.940982 3.461454 4.064472 4.206640 13 H 3.511095 4.071823 4.054129 4.206908 5.043011 14 C 2.675408 3.196550 1.965621 2.371326 2.442124 15 H 3.510389 4.071199 2.442124 2.550949 2.646845 16 H 2.808346 2.940592 2.371326 3.118486 2.550950 6 7 8 9 10 6 C 0.000000 7 H 1.089855 0.000000 8 H 1.088626 1.810834 0.000000 9 C 2.676149 3.511095 2.808761 0.000000 10 H 3.197192 4.071823 2.940983 1.090755 0.000000 11 C 1.967206 2.443632 2.372431 1.407743 2.142737 12 H 2.372431 2.552185 3.119164 2.146168 3.084743 13 H 2.443632 2.648501 2.552185 2.150518 2.458165 14 C 3.132947 4.054129 3.461454 1.407816 2.142839 15 H 4.054105 5.043011 4.206640 2.150471 2.458184 16 H 3.461704 4.206908 4.064472 2.146127 3.084724 11 12 13 14 15 11 C 0.000000 12 H 1.088626 0.000000 13 H 1.089855 1.810834 0.000000 14 C 2.438970 2.746256 3.414126 0.000000 15 H 3.414053 3.803334 4.292061 1.089867 0.000000 16 H 2.746226 2.606313 3.803361 1.088638 1.810767 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 1.431809 -0.000041 -0.258653 2 1 0 1.822346 -0.000030 -1.277097 3 6 0 0.949537 -1.219460 0.253573 4 1 0 0.813201 -1.303160 1.330393 5 1 0 1.309193 -2.146026 -0.193564 6 6 0 0.950300 1.219510 0.253777 7 1 0 1.310059 2.146035 -0.193334 8 1 0 0.813602 1.303153 1.330543 9 6 0 -1.431809 -0.000044 0.258654 10 1 0 -1.822347 -0.000034 1.277097 11 6 0 -0.950302 1.219508 -0.253777 12 1 0 -0.813606 1.303151 -1.330543 13 1 0 -1.310064 2.146032 0.193334 14 6 0 -0.949534 -1.219462 -0.253573 15 1 0 -1.309188 -2.146029 0.193564 16 1 0 -0.813198 -1.303161 -1.330393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105075 4.0737172 2.4580289 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6065468776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002762 -0.000006 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556978334 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145019 0.000142897 0.000502418 2 1 -0.000056286 -0.000003218 -0.000127336 3 6 0.000215149 0.000136052 -0.000316347 4 1 -0.000090283 0.000074930 -0.000018105 5 1 -0.000160008 0.000084198 0.000037166 6 6 0.000026013 -0.000274177 -0.000281859 7 1 -0.000138291 -0.000083072 0.000052662 8 1 -0.000049190 -0.000077597 -0.000008449 9 6 -0.000144878 0.000142888 -0.000502382 10 1 0.000056213 -0.000003209 0.000127305 11 6 -0.000026016 -0.000274157 0.000281888 12 1 0.000049150 -0.000077602 0.000008427 13 1 0.000138295 -0.000083071 -0.000052672 14 6 -0.000215191 0.000136017 0.000316351 15 1 0.000160045 0.000084192 -0.000037156 16 1 0.000090259 0.000074929 0.000018091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502418 RMS 0.000173070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340772 RMS 0.000096637 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02441 0.00811 0.00818 0.01729 0.02324 Eigenvalues --- 0.02418 0.03472 0.04290 0.05821 0.05870 Eigenvalues --- 0.06269 0.06361 0.06896 0.06963 0.07381 Eigenvalues --- 0.07592 0.08069 0.08091 0.08183 0.08931 Eigenvalues --- 0.09481 0.09571 0.11792 0.14314 0.14679 Eigenvalues --- 0.15103 0.17119 0.22098 0.36482 0.36483 Eigenvalues --- 0.36484 0.36490 0.36499 0.36617 0.36697 Eigenvalues --- 0.36699 0.36700 0.37111 0.43302 0.45896 Eigenvalues --- 0.47452 0.48470 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.61622 -0.60722 -0.11067 -0.11067 0.10946 A6 D33 D7 D36 D10 1 0.10946 0.09038 0.09038 0.08808 0.08808 RFO step: Lambda0=2.364680622D-07 Lambda=-8.57138414D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186465 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06123 -0.00010 0.00000 -0.00025 -0.00025 2.06098 R2 2.66039 -0.00019 0.00000 -0.00112 -0.00112 2.65927 R3 2.66025 -0.00034 0.00000 -0.00096 -0.00096 2.65929 R4 2.05723 0.00000 0.00000 -0.00004 -0.00004 2.05719 R5 2.05955 -0.00001 0.00000 -0.00003 -0.00003 2.05951 R6 3.71449 0.00005 0.00000 0.00774 0.00774 3.72222 R7 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 R8 2.05721 0.00000 0.00000 -0.00002 -0.00002 2.05718 R9 3.71748 0.00010 0.00000 0.00363 0.00363 3.72111 R10 2.06123 -0.00010 0.00000 -0.00025 -0.00025 2.06098 R11 2.66025 -0.00034 0.00000 -0.00096 -0.00096 2.65929 R12 2.66039 -0.00019 0.00000 -0.00112 -0.00112 2.65927 R13 2.05721 0.00000 0.00000 -0.00002 -0.00002 2.05718 R14 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 R15 2.05955 -0.00001 0.00000 -0.00003 -0.00003 2.05951 R16 2.05723 0.00000 0.00000 -0.00004 -0.00004 2.05719 A1 2.05148 0.00008 0.00000 0.00152 0.00152 2.05300 A2 2.05142 0.00009 0.00000 0.00158 0.00157 2.05300 A3 2.09528 -0.00015 0.00000 -0.00136 -0.00137 2.09392 A4 2.05940 0.00001 0.00000 0.00018 0.00018 2.05958 A5 2.06471 -0.00016 0.00000 -0.00054 -0.00054 2.06417 A6 1.81017 0.00000 0.00000 -0.00169 -0.00169 1.80848 A7 1.96251 0.00004 0.00000 0.00131 0.00131 1.96383 A8 1.70541 0.00008 0.00000 -0.00025 -0.00025 1.70516 A9 1.78541 0.00010 0.00000 0.00062 0.00062 1.78604 A10 2.06490 -0.00016 0.00000 -0.00073 -0.00073 2.06417 A11 2.05958 0.00003 0.00000 -0.00003 -0.00003 2.05955 A12 1.80960 0.00001 0.00000 -0.00091 -0.00091 1.80869 A13 1.96266 0.00005 0.00000 0.00116 0.00116 1.96382 A14 1.78552 0.00009 0.00000 0.00035 0.00035 1.78587 A15 1.70508 0.00003 0.00000 0.00007 0.00008 1.70515 A16 2.05142 0.00009 0.00000 0.00158 0.00157 2.05300 A17 2.05148 0.00008 0.00000 0.00152 0.00152 2.05300 A18 2.09528 -0.00015 0.00000 -0.00136 -0.00137 2.09392 A19 1.80960 0.00001 0.00000 -0.00091 -0.00091 1.80869 A20 1.70508 0.00003 0.00000 0.00007 0.00008 1.70516 A21 1.78552 0.00009 0.00000 0.00035 0.00035 1.78587 A22 2.05958 0.00003 0.00000 -0.00003 -0.00003 2.05955 A23 2.06490 -0.00016 0.00000 -0.00073 -0.00073 2.06417 A24 1.96266 0.00005 0.00000 0.00116 0.00116 1.96382 A25 1.81017 0.00000 0.00000 -0.00169 -0.00169 1.80848 A26 1.78541 0.00010 0.00000 0.00062 0.00062 1.78604 A27 1.70541 0.00008 0.00000 -0.00025 -0.00025 1.70516 A28 2.06471 -0.00016 0.00000 -0.00054 -0.00054 2.06417 A29 2.05940 0.00001 0.00000 0.00018 0.00018 2.05958 A30 1.96251 0.00004 0.00000 0.00131 0.00131 1.96383 D1 2.85669 -0.00010 0.00000 -0.00023 -0.00023 2.85646 D2 0.39557 0.00004 0.00000 -0.00217 -0.00217 0.39340 D3 -1.56544 0.00000 0.00000 -0.00152 -0.00152 -1.56696 D4 -0.72645 -0.00002 0.00000 0.00445 0.00445 -0.72200 D5 3.09561 0.00012 0.00000 0.00251 0.00251 3.09813 D6 1.13460 0.00008 0.00000 0.00316 0.00316 1.13776 D7 -0.39509 -0.00002 0.00000 0.00164 0.00164 -0.39345 D8 -2.85707 0.00008 0.00000 0.00060 0.00060 -2.85646 D9 1.56575 0.00002 0.00000 0.00109 0.00109 1.56685 D10 -3.09515 -0.00010 0.00000 -0.00302 -0.00302 -3.09818 D11 0.72606 0.00000 0.00000 -0.00406 -0.00406 0.72200 D12 -1.13431 -0.00006 0.00000 -0.00357 -0.00357 -1.13788 D13 -0.93986 -0.00016 0.00000 -0.00272 -0.00272 -0.94258 D14 -3.09619 -0.00003 0.00000 -0.00168 -0.00168 -3.09786 D15 1.17853 -0.00012 0.00000 -0.00314 -0.00314 1.17539 D16 1.17853 -0.00012 0.00000 -0.00314 -0.00314 1.17539 D17 -0.97780 0.00002 0.00000 -0.00210 -0.00210 -0.97989 D18 -2.98626 -0.00007 0.00000 -0.00356 -0.00356 -2.98982 D19 -3.09619 -0.00003 0.00000 -0.00168 -0.00168 -3.09786 D20 1.03067 0.00011 0.00000 -0.00063 -0.00063 1.03004 D21 -0.97780 0.00002 0.00000 -0.00210 -0.00210 -0.97989 D22 0.93977 0.00017 0.00000 0.00287 0.00287 0.94264 D23 -1.17852 0.00012 0.00000 0.00315 0.00315 -1.17537 D24 3.09612 0.00003 0.00000 0.00182 0.00182 3.09794 D25 3.09612 0.00003 0.00000 0.00182 0.00182 3.09794 D26 0.97783 -0.00002 0.00000 0.00210 0.00210 0.97993 D27 -1.03071 -0.00010 0.00000 0.00077 0.00077 -1.02995 D28 -1.17852 0.00012 0.00000 0.00315 0.00315 -1.17537 D29 2.98637 0.00007 0.00000 0.00343 0.00343 2.98980 D30 0.97783 -0.00002 0.00000 0.00210 0.00210 0.97993 D31 1.56575 0.00002 0.00000 0.00109 0.00109 1.56685 D32 -2.85706 0.00008 0.00000 0.00060 0.00060 -2.85646 D33 -0.39509 -0.00002 0.00000 0.00164 0.00164 -0.39345 D34 -1.13431 -0.00006 0.00000 -0.00357 -0.00357 -1.13788 D35 0.72606 0.00000 0.00000 -0.00406 -0.00406 0.72200 D36 -3.09515 -0.00010 0.00000 -0.00302 -0.00302 -3.09818 D37 -1.56544 0.00000 0.00000 -0.00152 -0.00152 -1.56696 D38 0.39557 0.00004 0.00000 -0.00216 -0.00216 0.39340 D39 2.85669 -0.00010 0.00000 -0.00023 -0.00023 2.85646 D40 1.13460 0.00008 0.00000 0.00316 0.00316 1.13776 D41 3.09561 0.00012 0.00000 0.00251 0.00251 3.09813 D42 -0.72645 -0.00002 0.00000 0.00445 0.00445 -0.72200 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.005384 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-4.165369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429903 0.000055 0.270822 2 1 0 -1.813825 0.000074 1.291635 3 6 0 -0.953350 -1.218510 -0.247133 4 1 0 -0.824589 -1.300297 -1.325012 5 1 0 -1.310271 -2.145100 0.202097 6 6 0 -0.953057 1.218548 -0.247066 7 1 0 -1.309793 2.145193 0.202182 8 1 0 -0.824281 1.300344 -1.324937 9 6 0 1.429901 0.000049 -0.270823 10 1 0 1.813824 0.000065 -1.291635 11 6 0 0.953061 1.218544 0.247065 12 1 0 0.824286 1.300341 1.324936 13 1 0 1.309802 2.145187 -0.202184 14 6 0 0.953344 -1.218514 0.247132 15 1 0 1.310261 -2.145106 -0.202097 16 1 0 0.824582 -1.300300 1.325012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090622 0.000000 3 C 1.407224 2.143168 0.000000 4 H 2.145695 3.084865 1.088620 0.000000 5 H 2.149587 2.458136 1.089848 1.811530 0.000000 6 C 1.407237 2.143176 2.437059 2.742819 3.412255 7 H 2.149594 2.458148 3.412247 3.799888 4.290293 8 H 2.145688 3.084858 2.742799 2.600641 3.799882 9 C 2.910646 3.600421 2.676814 2.808014 3.511960 10 H 3.600422 4.453440 3.198932 2.941646 4.073444 11 C 2.676527 3.198665 3.133348 3.460640 4.054479 12 H 2.807715 2.941332 3.460636 4.062552 4.205730 13 H 3.511596 4.073088 4.054421 4.205678 5.043292 14 C 2.676814 3.198932 1.969715 2.374736 2.446333 15 H 3.511960 4.073444 2.446332 2.555822 2.651521 16 H 2.808014 2.941646 2.374736 3.121281 2.555822 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 H 1.088613 1.811514 0.000000 9 C 2.676527 3.511596 2.807715 0.000000 10 H 3.198665 4.073088 2.941332 1.090621 0.000000 11 C 1.969125 2.445650 2.374200 1.407237 2.143176 12 H 2.374200 2.555121 3.120833 2.145688 3.084858 13 H 2.445650 2.650621 2.555121 2.149594 2.458148 14 C 3.133348 4.054421 3.460636 1.407224 2.143168 15 H 4.054479 5.043292 4.205730 2.149587 2.458136 16 H 3.460640 4.205678 4.062552 2.145695 3.084865 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.089842 1.811514 0.000000 14 C 2.437059 2.742799 3.412247 0.000000 15 H 3.412255 3.799883 4.290293 1.089848 0.000000 16 H 2.742819 2.600641 3.799888 1.088620 1.811530 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 1.431879 0.000021 -0.260170 2 1 0 1.823390 0.000038 -1.278096 3 6 0 0.951481 -1.218543 0.254223 4 1 0 0.814698 -1.300330 1.331114 5 1 0 1.311734 -2.145134 -0.192337 6 6 0 0.951193 1.218515 0.254154 7 1 0 1.311266 2.145159 -0.192426 8 1 0 0.814397 1.300311 1.331036 9 6 0 -1.431879 0.000021 0.260170 10 1 0 -1.823390 0.000038 1.278096 11 6 0 -0.951193 1.218515 -0.254154 12 1 0 -0.814397 1.300312 -1.331036 13 1 0 -1.311266 2.145159 0.192427 14 6 0 -0.951481 -1.218543 -0.254223 15 1 0 -1.311734 -2.145134 0.192337 16 1 0 -0.814698 -1.300330 -1.331114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151553 4.0668120 2.4578836 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5929646820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000138 0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982456 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006037 -0.000048469 0.000148990 2 1 0.000014903 -0.000000374 -0.000055848 3 6 0.000069405 -0.000127153 -0.000049168 4 1 -0.000020450 0.000023284 0.000043290 5 1 -0.000027088 -0.000004028 -0.000024606 6 6 0.000142410 0.000171756 -0.000064536 7 1 -0.000045203 0.000006633 -0.000030098 8 1 -0.000045014 -0.000021646 0.000032860 9 6 -0.000005993 -0.000048459 -0.000148977 10 1 -0.000014926 -0.000000371 0.000055833 11 6 -0.000142405 0.000171746 0.000064539 12 1 0.000045001 -0.000021646 -0.000032864 13 1 0.000045206 0.000006628 0.000030098 14 6 -0.000069432 -0.000127163 0.000049164 15 1 0.000027103 -0.000004024 0.000024611 16 1 0.000020446 0.000023285 -0.000043289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171756 RMS 0.000069531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155543 RMS 0.000037032 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02468 0.00817 0.00938 0.01681 0.02323 Eigenvalues --- 0.02357 0.03473 0.04295 0.05830 0.05880 Eigenvalues --- 0.06060 0.06274 0.06906 0.06953 0.07374 Eigenvalues --- 0.07596 0.08058 0.08080 0.08092 0.08930 Eigenvalues --- 0.09472 0.09547 0.11785 0.14331 0.14698 Eigenvalues --- 0.15277 0.17100 0.22097 0.36482 0.36482 Eigenvalues --- 0.36483 0.36484 0.36499 0.36620 0.36697 Eigenvalues --- 0.36699 0.36700 0.37146 0.43303 0.45898 Eigenvalues --- 0.47452 0.48928 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.61363 -0.60782 0.11205 0.11205 -0.10769 A12 D36 D10 D33 D7 1 -0.10769 0.09570 0.09570 0.08977 0.08976 RFO step: Lambda0=2.194728945D-08 Lambda=-8.72339115D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040519 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06098 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R2 2.65927 0.00010 0.00000 0.00039 0.00039 2.65966 R3 2.65929 0.00016 0.00000 0.00033 0.00033 2.65963 R4 2.05719 -0.00005 0.00000 -0.00011 -0.00011 2.05709 R5 2.05951 0.00000 0.00000 0.00002 0.00002 2.05954 R6 3.72222 -0.00005 0.00000 -0.00232 -0.00232 3.71991 R7 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R8 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R9 3.72111 -0.00004 0.00000 -0.00084 -0.00084 3.72026 R10 2.06098 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R11 2.65929 0.00016 0.00000 0.00033 0.00033 2.65963 R12 2.65927 0.00010 0.00000 0.00039 0.00039 2.65966 R13 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R14 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R15 2.05951 0.00000 0.00000 0.00002 0.00002 2.05954 R16 2.05719 -0.00005 0.00000 -0.00011 -0.00011 2.05709 A1 2.05300 -0.00001 0.00000 0.00011 0.00011 2.05311 A2 2.05300 -0.00001 0.00000 0.00012 0.00012 2.05311 A3 2.09392 0.00004 0.00000 -0.00005 -0.00005 2.09387 A4 2.05958 -0.00002 0.00000 -0.00048 -0.00048 2.05910 A5 2.06417 0.00001 0.00000 0.00005 0.00005 2.06422 A6 1.80848 -0.00002 0.00000 0.00002 0.00002 1.80850 A7 1.96383 0.00000 0.00000 -0.00020 -0.00020 1.96363 A8 1.70516 0.00002 0.00000 0.00045 0.00045 1.70561 A9 1.78604 0.00002 0.00000 0.00051 0.00051 1.78655 A10 2.06417 0.00001 0.00000 0.00008 0.00008 2.06424 A11 2.05955 -0.00003 0.00000 -0.00045 -0.00045 2.05911 A12 1.80869 -0.00003 0.00000 -0.00027 -0.00027 1.80843 A13 1.96382 -0.00001 0.00000 -0.00018 -0.00018 1.96364 A14 1.78587 0.00003 0.00000 0.00070 0.00070 1.78656 A15 1.70515 0.00004 0.00000 0.00045 0.00045 1.70561 A16 2.05300 -0.00001 0.00000 0.00012 0.00012 2.05311 A17 2.05300 -0.00001 0.00000 0.00011 0.00011 2.05311 A18 2.09392 0.00004 0.00000 -0.00005 -0.00005 2.09387 A19 1.80869 -0.00003 0.00000 -0.00027 -0.00027 1.80843 A20 1.70516 0.00004 0.00000 0.00045 0.00045 1.70561 A21 1.78587 0.00003 0.00000 0.00070 0.00070 1.78656 A22 2.05955 -0.00003 0.00000 -0.00045 -0.00045 2.05911 A23 2.06417 0.00001 0.00000 0.00008 0.00008 2.06424 A24 1.96382 -0.00001 0.00000 -0.00018 -0.00018 1.96364 A25 1.80848 -0.00002 0.00000 0.00002 0.00002 1.80850 A26 1.78604 0.00002 0.00000 0.00051 0.00051 1.78655 A27 1.70516 0.00002 0.00000 0.00045 0.00045 1.70561 A28 2.06417 0.00001 0.00000 0.00005 0.00005 2.06422 A29 2.05958 -0.00002 0.00000 -0.00048 -0.00048 2.05910 A30 1.96383 0.00000 0.00000 -0.00020 -0.00020 1.96363 D1 2.85646 -0.00001 0.00000 -0.00048 -0.00048 2.85598 D2 0.39340 0.00001 0.00000 0.00054 0.00054 0.39395 D3 -1.56696 -0.00001 0.00000 -0.00013 -0.00013 -1.56709 D4 -0.72200 0.00002 0.00000 -0.00001 -0.00001 -0.72201 D5 3.09813 0.00004 0.00000 0.00101 0.00101 3.09914 D6 1.13776 0.00002 0.00000 0.00034 0.00034 1.13810 D7 -0.39345 -0.00002 0.00000 -0.00045 -0.00045 -0.39391 D8 -2.85646 0.00003 0.00000 0.00046 0.00046 -2.85601 D9 1.56685 0.00000 0.00000 0.00026 0.00026 1.56711 D10 -3.09818 -0.00005 0.00000 -0.00092 -0.00092 -3.09910 D11 0.72200 0.00000 0.00000 -0.00001 -0.00001 0.72198 D12 -1.13788 -0.00003 0.00000 -0.00021 -0.00021 -1.13808 D13 -0.94258 0.00002 0.00000 -0.00019 -0.00019 -0.94276 D14 -3.09786 0.00001 0.00000 -0.00047 -0.00047 -3.09834 D15 1.17539 0.00000 0.00000 -0.00053 -0.00053 1.17486 D16 1.17539 0.00000 0.00000 -0.00053 -0.00053 1.17486 D17 -0.97989 -0.00001 0.00000 -0.00082 -0.00082 -0.98071 D18 -2.98982 -0.00002 0.00000 -0.00088 -0.00088 -2.99070 D19 -3.09786 0.00001 0.00000 -0.00047 -0.00047 -3.09834 D20 1.03004 0.00000 0.00000 -0.00076 -0.00076 1.02928 D21 -0.97989 -0.00001 0.00000 -0.00082 -0.00082 -0.98071 D22 0.94264 -0.00002 0.00000 0.00016 0.00016 0.94279 D23 -1.17537 0.00000 0.00000 0.00056 0.00056 -1.17482 D24 3.09794 -0.00001 0.00000 0.00043 0.00043 3.09837 D25 3.09794 -0.00001 0.00000 0.00043 0.00043 3.09837 D26 0.97993 0.00001 0.00000 0.00083 0.00083 0.98076 D27 -1.02995 0.00000 0.00000 0.00071 0.00071 -1.02924 D28 -1.17537 0.00000 0.00000 0.00056 0.00056 -1.17482 D29 2.98980 0.00002 0.00000 0.00095 0.00095 2.99076 D30 0.97993 0.00001 0.00000 0.00083 0.00083 0.98076 D31 1.56685 0.00000 0.00000 0.00026 0.00026 1.56711 D32 -2.85646 0.00003 0.00000 0.00046 0.00046 -2.85601 D33 -0.39345 -0.00002 0.00000 -0.00046 -0.00046 -0.39391 D34 -1.13788 -0.00003 0.00000 -0.00021 -0.00021 -1.13808 D35 0.72200 0.00000 0.00000 -0.00001 -0.00001 0.72198 D36 -3.09818 -0.00005 0.00000 -0.00092 -0.00092 -3.09910 D37 -1.56696 -0.00001 0.00000 -0.00012 -0.00012 -1.56709 D38 0.39340 0.00001 0.00000 0.00054 0.00054 0.39395 D39 2.85646 -0.00001 0.00000 -0.00048 -0.00048 2.85598 D40 1.13776 0.00002 0.00000 0.00034 0.00034 1.13810 D41 3.09813 0.00004 0.00000 0.00101 0.00101 3.09914 D42 -0.72200 0.00002 0.00000 -0.00001 -0.00001 -0.72201 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.251816D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9697 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9691 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0906 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4072 -DE/DX = 0.0002 ! ! R12 R(9,14) 1.4072 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6284 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6281 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9726 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.005 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2681 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6184 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.519 -DE/DX = 0.0 ! ! A8 A(4,3,14) 97.6986 -DE/DX = 0.0 ! ! A9 A(5,3,14) 102.3324 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2681 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.0038 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6304 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5185 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3226 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.6982 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6281 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6284 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9726 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6304 -DE/DX = 0.0 ! ! A20 A(6,11,12) 97.6982 -DE/DX = 0.0 ! ! A21 A(6,11,13) 102.3226 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.0038 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2681 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.5185 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6184 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3324 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.6986 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2681 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.005 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.519 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6632 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.5403 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7804 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.3676 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.5095 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1888 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.5432 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6634 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5124 -DE/DX = -0.0001 ! ! D11 D(3,1,6,8) 41.3674 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1956 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0057 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.4945 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.345 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 67.345 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1438 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -171.3043 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.4945 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.0167 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1438 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0091 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -67.3439 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.4987 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.4987 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1458 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.0116 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.3439 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 171.3032 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1458 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -163.6633 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -22.5431 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1956 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 41.3674 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.5124 -DE/DX = -0.0001 ! ! D37 D(10,9,14,3) -89.7805 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.5403 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6632 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1888 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5095 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.3676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429903 0.000055 0.270822 2 1 0 -1.813825 0.000074 1.291635 3 6 0 -0.953350 -1.218510 -0.247133 4 1 0 -0.824589 -1.300297 -1.325012 5 1 0 -1.310271 -2.145100 0.202097 6 6 0 -0.953057 1.218548 -0.247066 7 1 0 -1.309793 2.145193 0.202182 8 1 0 -0.824281 1.300344 -1.324937 9 6 0 1.429901 0.000049 -0.270823 10 1 0 1.813824 0.000065 -1.291635 11 6 0 0.953061 1.218544 0.247065 12 1 0 0.824286 1.300341 1.324936 13 1 0 1.309802 2.145187 -0.202184 14 6 0 0.953344 -1.218514 0.247132 15 1 0 1.310261 -2.145106 -0.202097 16 1 0 0.824582 -1.300300 1.325012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090622 0.000000 3 C 1.407224 2.143168 0.000000 4 H 2.145695 3.084865 1.088620 0.000000 5 H 2.149587 2.458136 1.089848 1.811530 0.000000 6 C 1.407237 2.143176 2.437059 2.742819 3.412255 7 H 2.149594 2.458148 3.412247 3.799888 4.290293 8 H 2.145688 3.084858 2.742799 2.600641 3.799882 9 C 2.910646 3.600421 2.676814 2.808014 3.511960 10 H 3.600422 4.453440 3.198932 2.941646 4.073444 11 C 2.676527 3.198665 3.133348 3.460640 4.054479 12 H 2.807715 2.941332 3.460636 4.062552 4.205730 13 H 3.511596 4.073088 4.054421 4.205678 5.043292 14 C 2.676814 3.198932 1.969715 2.374736 2.446333 15 H 3.511960 4.073444 2.446332 2.555822 2.651521 16 H 2.808014 2.941646 2.374736 3.121281 2.555822 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 H 1.088613 1.811514 0.000000 9 C 2.676527 3.511596 2.807715 0.000000 10 H 3.198665 4.073088 2.941332 1.090621 0.000000 11 C 1.969125 2.445650 2.374200 1.407237 2.143176 12 H 2.374200 2.555121 3.120833 2.145688 3.084858 13 H 2.445650 2.650621 2.555121 2.149594 2.458148 14 C 3.133348 4.054421 3.460636 1.407224 2.143168 15 H 4.054479 5.043292 4.205730 2.149587 2.458136 16 H 3.460640 4.205678 4.062552 2.145695 3.084865 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.089842 1.811514 0.000000 14 C 2.437059 2.742799 3.412247 0.000000 15 H 3.412255 3.799883 4.290293 1.089848 0.000000 16 H 2.742819 2.600641 3.799888 1.088620 1.811530 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 1.431879 0.000021 -0.260170 2 1 0 1.823390 0.000038 -1.278096 3 6 0 0.951481 -1.218543 0.254223 4 1 0 0.814698 -1.300330 1.331114 5 1 0 1.311734 -2.145134 -0.192337 6 6 0 0.951193 1.218515 0.254154 7 1 0 1.311266 2.145159 -0.192426 8 1 0 0.814397 1.300311 1.331036 9 6 0 -1.431879 0.000021 0.260170 10 1 0 -1.823390 0.000038 1.278096 11 6 0 -0.951193 1.218515 -0.254154 12 1 0 -0.814397 1.300312 -1.331036 13 1 0 -1.311266 2.145159 0.192427 14 6 0 -0.951481 -1.218543 -0.254223 15 1 0 -1.311734 -2.145134 0.192337 16 1 0 -0.814698 -1.300330 -1.331114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151553 4.0668120 2.4578836 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54149 -0.46973 -0.44902 -0.43223 Alpha occ. eigenvalues -- -0.40038 -0.37179 -0.36409 -0.35734 -0.34752 Alpha occ. eigenvalues -- -0.33450 -0.26376 -0.19373 Alpha virt. eigenvalues -- -0.01096 0.06302 0.10940 0.11171 0.13031 Alpha virt. eigenvalues -- 0.14645 0.15188 0.15430 0.18923 0.19150 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30434 0.31679 Alpha virt. eigenvalues -- 0.35247 0.35302 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52397 0.57493 0.57608 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74289 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80650 0.81040 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87815 0.90591 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94234 0.96058 0.97657 1.04842 1.16505 Alpha virt. eigenvalues -- 1.17988 1.22304 1.24383 1.37562 1.39614 Alpha virt. eigenvalues -- 1.40478 1.52919 1.56354 1.58509 1.71564 Alpha virt. eigenvalues -- 1.73419 1.74564 1.79999 1.80859 1.89180 Alpha virt. eigenvalues -- 1.95394 2.01537 2.03966 2.08455 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24262 2.24497 2.26347 2.27500 Alpha virt. eigenvalues -- 2.28632 2.29630 2.30971 2.47346 2.51682 Alpha virt. eigenvalues -- 2.58600 2.59397 2.76197 2.79189 2.81395 Alpha virt. eigenvalues -- 2.84768 4.14477 4.25336 4.26651 4.42120 Alpha virt. eigenvalues -- 4.42243 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830460 0.377835 0.553076 -0.033086 -0.028099 0.552946 2 H 0.377835 0.617002 -0.053277 0.005619 -0.007276 -0.053283 3 C 0.553076 -0.053277 5.092080 0.375361 0.359579 -0.047628 4 H -0.033086 0.005619 0.375361 0.575528 -0.041722 -0.008048 5 H -0.028099 -0.007276 0.359579 -0.041722 0.577360 0.005480 6 C 0.552946 -0.053283 -0.047628 -0.008048 0.005480 5.092110 7 H -0.028098 -0.007275 0.005479 -0.000121 -0.000204 0.359583 8 H -0.033080 0.005619 -0.008047 0.004803 -0.000121 0.375361 9 C -0.055011 -0.000544 -0.039892 -0.007621 0.002160 -0.039925 10 H -0.000544 0.000027 -0.001118 0.001520 -0.000048 -0.001118 11 C -0.039925 -0.001118 -0.021686 -0.000147 0.000565 0.148641 12 H -0.007627 0.001522 -0.000147 0.000066 -0.000044 -0.023342 13 H 0.002164 -0.000048 0.000565 -0.000044 -0.000002 -0.009409 14 C -0.039892 -0.001118 0.148439 -0.023307 -0.009377 -0.021686 15 H 0.002160 -0.000048 -0.009377 -0.002085 -0.000778 0.000565 16 H -0.007621 0.001520 -0.023307 0.002400 -0.002085 -0.000147 7 8 9 10 11 12 1 C -0.028098 -0.033080 -0.055011 -0.000544 -0.039925 -0.007627 2 H -0.007275 0.005619 -0.000544 0.000027 -0.001118 0.001522 3 C 0.005479 -0.008047 -0.039892 -0.001118 -0.021686 -0.000147 4 H -0.000121 0.004803 -0.007621 0.001520 -0.000147 0.000066 5 H -0.000204 -0.000121 0.002160 -0.000048 0.000565 -0.000044 6 C 0.359583 0.375361 -0.039925 -0.001118 0.148641 -0.023342 7 H 0.577366 -0.041712 0.002164 -0.000048 -0.009409 -0.002091 8 H -0.041712 0.575543 -0.007627 0.001522 -0.023342 0.002405 9 C 0.002164 -0.007627 4.830461 0.377835 0.552946 -0.033080 10 H -0.000048 0.001522 0.377835 0.617002 -0.053283 0.005619 11 C -0.009409 -0.023342 0.552946 -0.053283 5.092110 0.375361 12 H -0.002091 0.002405 -0.033080 0.005619 0.375361 0.575543 13 H -0.000780 -0.002091 -0.028098 -0.007275 0.359583 -0.041712 14 C 0.000565 -0.000147 0.553076 -0.053277 -0.047628 -0.008047 15 H -0.000002 -0.000044 -0.028099 -0.007276 0.005480 -0.000121 16 H -0.000044 0.000066 -0.033086 0.005619 -0.008048 0.004803 13 14 15 16 1 C 0.002164 -0.039892 0.002160 -0.007621 2 H -0.000048 -0.001118 -0.000048 0.001520 3 C 0.000565 0.148439 -0.009377 -0.023307 4 H -0.000044 -0.023307 -0.002085 0.002400 5 H -0.000002 -0.009377 -0.000778 -0.002085 6 C -0.009409 -0.021686 0.000565 -0.000147 7 H -0.000780 0.000565 -0.000002 -0.000044 8 H -0.002091 -0.000147 -0.000044 0.000066 9 C -0.028098 0.553076 -0.028099 -0.033086 10 H -0.007275 -0.053277 -0.007276 0.005619 11 C 0.359583 -0.047628 0.005480 -0.008048 12 H -0.041712 -0.008047 -0.000121 0.004803 13 H 0.577366 0.005479 -0.000204 -0.000121 14 C 0.005479 5.092080 0.359579 0.375361 15 H -0.000204 0.359579 0.577360 -0.041722 16 H -0.000121 0.375361 -0.041722 0.575528 Mulliken charges: 1 1 C -0.045659 2 H 0.114844 3 C -0.330101 4 H 0.150885 5 H 0.144613 6 C -0.330100 7 H 0.144625 8 H 0.150893 9 C -0.045659 10 H 0.114844 11 C -0.330100 12 H 0.150893 13 H 0.144625 14 C -0.330101 15 H 0.144613 16 H 0.150885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069185 3 C -0.034603 6 C -0.034582 9 C 0.069185 11 C -0.034582 14 C -0.034603 Electronic spatial extent (au): = 571.2763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3994 YY= -35.5125 ZZ= -36.3812 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3017 YY= 2.5852 ZZ= 1.7165 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3663 YYYY= -319.8005 ZZZZ= -91.2919 XXXY= 0.0000 XXXZ= -10.2217 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4186 ZZZY= 0.0000 XXYY= -111.4858 XXZZ= -73.1662 YYZZ= -70.6106 XXYZ= 0.0000 YYXZ= -3.3268 ZZXY= 0.0000 N-N= 2.305929646820D+02 E-N=-1.003321443246D+03 KE= 2.321958670649D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C6H10|DD611|03-Dec- 2013|0||# opt=(ts,modredundant) freq rb3lyp/6-31g(d) geom=connectivity ||Title Card Required||0,1|C,-1.4299025492,0.0000548827,0.2708219262|H ,-1.8138249465,0.0000735691,1.2916347698|C,-0.9533499433,-1.2185102163 ,-0.2471327217|H,-0.8245888374,-1.3002970711,-1.3250123083|H,-1.310271 2976,-2.1451004762,0.2020966819|C,-0.9530570798,1.2185483261,-0.247066 2321|H,-1.3097933288,2.1451925734,0.2021822419|H,-0.8242810774,1.30034 40911,-1.3249369632|C,1.4299014605,0.0000486264,-0.2708227854|H,1.8138 243971,0.0000653196,-1.291635415|C,0.9530612646,1.2185443179,0.2470649 614|H,0.8242857108,1.3003409935,1.3249356813|H,1.3098015268,2.14518687 38,-0.2021838246|C,0.9533436529,-1.2185142743,0.2471322078|H,1.3102608 641,-2.1451062101,-0.2020970283|H,0.8245821832,-1.3003003257,1.3250118 084||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569825|RMSD=9.457e-00 9|RMSF=6.953e-005|Dipole=0.0000001,0.0001503,0.|Quadrupole=-3.2164822, 1.9219979,1.2944842,0.000011,-1.2107837,0.0000026|PG=C01 [X(C6H10)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 17:42:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4299025492,0.0000548827,0.2708219262 H,0,-1.8138249465,0.0000735691,1.2916347698 C,0,-0.9533499433,-1.2185102163,-0.2471327217 H,0,-0.8245888374,-1.3002970711,-1.3250123083 H,0,-1.3102712976,-2.1451004762,0.2020966819 C,0,-0.9530570798,1.2185483261,-0.2470662321 H,0,-1.3097933288,2.1451925734,0.2021822419 H,0,-0.8242810774,1.3003440911,-1.3249369632 C,0,1.4299014605,0.0000486264,-0.2708227854 H,0,1.8138243971,0.0000653196,-1.291635415 C,0,0.9530612646,1.2185443179,0.2470649614 H,0,0.8242857108,1.3003409935,1.3249356813 H,0,1.3098015268,2.1451868738,-0.2021838246 C,0,0.9533436529,-1.2185142743,0.2471322078 H,0,1.3102608641,-2.1451062101,-0.2020970283 H,0,0.8245821832,-1.3003003257,1.3250118084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9697 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9691 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4072 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6284 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6281 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9726 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.005 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2681 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6184 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.519 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 97.6986 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 102.3324 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2681 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.0038 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6304 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5185 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.3226 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.6982 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6281 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6284 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9726 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6304 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 97.6982 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 102.3226 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.0038 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.2681 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.5185 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6184 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.3324 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.6986 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2681 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.005 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.519 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.6632 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 22.5403 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7804 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -41.3676 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.5095 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1888 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.5432 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.6634 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7737 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.5124 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.3674 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1956 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0057 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.4945 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 67.345 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 67.345 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.1438 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -171.3043 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.4945 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 59.0167 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.1438 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0091 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -67.3439 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.4987 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.4987 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.1458 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -59.0116 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -67.3439 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 171.3032 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.1458 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7737 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -163.6633 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -22.5431 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.1956 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 41.3674 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.5124 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7805 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.5403 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.6632 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1888 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.5095 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.3676 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429903 0.000055 0.270822 2 1 0 -1.813825 0.000074 1.291635 3 6 0 -0.953350 -1.218510 -0.247133 4 1 0 -0.824589 -1.300297 -1.325012 5 1 0 -1.310271 -2.145100 0.202097 6 6 0 -0.953057 1.218548 -0.247066 7 1 0 -1.309793 2.145193 0.202182 8 1 0 -0.824281 1.300344 -1.324937 9 6 0 1.429901 0.000049 -0.270823 10 1 0 1.813824 0.000065 -1.291635 11 6 0 0.953061 1.218544 0.247065 12 1 0 0.824286 1.300341 1.324936 13 1 0 1.309802 2.145187 -0.202184 14 6 0 0.953344 -1.218514 0.247132 15 1 0 1.310261 -2.145106 -0.202097 16 1 0 0.824582 -1.300300 1.325012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090622 0.000000 3 C 1.407224 2.143168 0.000000 4 H 2.145695 3.084865 1.088620 0.000000 5 H 2.149587 2.458136 1.089848 1.811530 0.000000 6 C 1.407237 2.143176 2.437059 2.742819 3.412255 7 H 2.149594 2.458148 3.412247 3.799888 4.290293 8 H 2.145688 3.084858 2.742799 2.600641 3.799882 9 C 2.910646 3.600421 2.676814 2.808014 3.511960 10 H 3.600422 4.453440 3.198932 2.941646 4.073444 11 C 2.676527 3.198665 3.133348 3.460640 4.054479 12 H 2.807715 2.941332 3.460636 4.062552 4.205730 13 H 3.511596 4.073088 4.054421 4.205678 5.043292 14 C 2.676814 3.198932 1.969715 2.374736 2.446333 15 H 3.511960 4.073444 2.446332 2.555822 2.651521 16 H 2.808014 2.941646 2.374736 3.121281 2.555822 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 H 1.088613 1.811514 0.000000 9 C 2.676527 3.511596 2.807715 0.000000 10 H 3.198665 4.073088 2.941332 1.090621 0.000000 11 C 1.969125 2.445650 2.374200 1.407237 2.143176 12 H 2.374200 2.555121 3.120833 2.145688 3.084858 13 H 2.445650 2.650621 2.555121 2.149594 2.458148 14 C 3.133348 4.054421 3.460636 1.407224 2.143168 15 H 4.054479 5.043292 4.205730 2.149587 2.458136 16 H 3.460640 4.205678 4.062552 2.145695 3.084865 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.089842 1.811514 0.000000 14 C 2.437059 2.742799 3.412247 0.000000 15 H 3.412255 3.799883 4.290293 1.089848 0.000000 16 H 2.742819 2.600641 3.799888 1.088620 1.811530 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 1.431879 0.000021 -0.260170 2 1 0 1.823390 0.000038 -1.278096 3 6 0 0.951481 -1.218543 0.254223 4 1 0 0.814698 -1.300330 1.331114 5 1 0 1.311734 -2.145134 -0.192337 6 6 0 0.951193 1.218515 0.254154 7 1 0 1.311266 2.145159 -0.192426 8 1 0 0.814397 1.300311 1.331036 9 6 0 -1.431879 0.000021 0.260170 10 1 0 -1.823390 0.000038 1.278096 11 6 0 -0.951193 1.218515 -0.254154 12 1 0 -0.814397 1.300312 -1.331036 13 1 0 -1.311266 2.145159 0.192427 14 6 0 -0.951481 -1.218543 -0.254223 15 1 0 -1.311734 -2.145134 0.192337 16 1 0 -0.814698 -1.300330 -1.331114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151553 4.0668120 2.4578836 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5929646820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\Gau-11196.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982456 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 8.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D+01 8.89D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-04 2.59D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 7.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54149 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40038 -0.37179 -0.36409 -0.35734 -0.34752 Alpha occ. eigenvalues -- -0.33450 -0.26376 -0.19373 Alpha virt. eigenvalues -- -0.01096 0.06302 0.10940 0.11171 0.13031 Alpha virt. eigenvalues -- 0.14645 0.15188 0.15430 0.18923 0.19150 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30434 0.31679 Alpha virt. eigenvalues -- 0.35247 0.35302 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52397 0.57493 0.57608 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74289 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80650 0.81040 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87815 0.90591 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94234 0.96058 0.97657 1.04842 1.16505 Alpha virt. eigenvalues -- 1.17988 1.22304 1.24383 1.37562 1.39614 Alpha virt. eigenvalues -- 1.40478 1.52919 1.56354 1.58509 1.71564 Alpha virt. eigenvalues -- 1.73419 1.74564 1.79999 1.80859 1.89180 Alpha virt. eigenvalues -- 1.95394 2.01537 2.03966 2.08455 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24262 2.24497 2.26347 2.27500 Alpha virt. eigenvalues -- 2.28632 2.29630 2.30971 2.47346 2.51682 Alpha virt. eigenvalues -- 2.58600 2.59397 2.76197 2.79189 2.81395 Alpha virt. eigenvalues -- 2.84768 4.14477 4.25336 4.26651 4.42120 Alpha virt. eigenvalues -- 4.42243 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830461 0.377835 0.553076 -0.033086 -0.028099 0.552946 2 H 0.377835 0.617002 -0.053277 0.005619 -0.007276 -0.053283 3 C 0.553076 -0.053277 5.092080 0.375361 0.359579 -0.047628 4 H -0.033086 0.005619 0.375361 0.575528 -0.041722 -0.008048 5 H -0.028099 -0.007276 0.359579 -0.041722 0.577360 0.005480 6 C 0.552946 -0.053283 -0.047628 -0.008048 0.005480 5.092110 7 H -0.028098 -0.007275 0.005479 -0.000121 -0.000204 0.359583 8 H -0.033080 0.005619 -0.008047 0.004803 -0.000121 0.375361 9 C -0.055011 -0.000544 -0.039892 -0.007621 0.002160 -0.039925 10 H -0.000544 0.000027 -0.001118 0.001520 -0.000048 -0.001118 11 C -0.039925 -0.001118 -0.021686 -0.000147 0.000565 0.148641 12 H -0.007627 0.001522 -0.000147 0.000066 -0.000044 -0.023342 13 H 0.002164 -0.000048 0.000565 -0.000044 -0.000002 -0.009409 14 C -0.039892 -0.001118 0.148439 -0.023307 -0.009377 -0.021686 15 H 0.002160 -0.000048 -0.009377 -0.002085 -0.000778 0.000565 16 H -0.007621 0.001520 -0.023307 0.002400 -0.002085 -0.000147 7 8 9 10 11 12 1 C -0.028098 -0.033080 -0.055011 -0.000544 -0.039925 -0.007627 2 H -0.007275 0.005619 -0.000544 0.000027 -0.001118 0.001522 3 C 0.005479 -0.008047 -0.039892 -0.001118 -0.021686 -0.000147 4 H -0.000121 0.004803 -0.007621 0.001520 -0.000147 0.000066 5 H -0.000204 -0.000121 0.002160 -0.000048 0.000565 -0.000044 6 C 0.359583 0.375361 -0.039925 -0.001118 0.148641 -0.023342 7 H 0.577366 -0.041712 0.002164 -0.000048 -0.009409 -0.002091 8 H -0.041712 0.575543 -0.007627 0.001522 -0.023342 0.002405 9 C 0.002164 -0.007627 4.830460 0.377835 0.552946 -0.033080 10 H -0.000048 0.001522 0.377835 0.617002 -0.053283 0.005619 11 C -0.009409 -0.023342 0.552946 -0.053283 5.092110 0.375361 12 H -0.002091 0.002405 -0.033080 0.005619 0.375361 0.575543 13 H -0.000780 -0.002091 -0.028098 -0.007275 0.359583 -0.041712 14 C 0.000565 -0.000147 0.553076 -0.053277 -0.047628 -0.008047 15 H -0.000002 -0.000044 -0.028099 -0.007276 0.005480 -0.000121 16 H -0.000044 0.000066 -0.033086 0.005619 -0.008048 0.004803 13 14 15 16 1 C 0.002164 -0.039892 0.002160 -0.007621 2 H -0.000048 -0.001118 -0.000048 0.001520 3 C 0.000565 0.148439 -0.009377 -0.023307 4 H -0.000044 -0.023307 -0.002085 0.002400 5 H -0.000002 -0.009377 -0.000778 -0.002085 6 C -0.009409 -0.021686 0.000565 -0.000147 7 H -0.000780 0.000565 -0.000002 -0.000044 8 H -0.002091 -0.000147 -0.000044 0.000066 9 C -0.028098 0.553076 -0.028099 -0.033086 10 H -0.007275 -0.053277 -0.007276 0.005619 11 C 0.359583 -0.047628 0.005480 -0.008048 12 H -0.041712 -0.008047 -0.000121 0.004803 13 H 0.577366 0.005479 -0.000204 -0.000121 14 C 0.005479 5.092080 0.359579 0.375361 15 H -0.000204 0.359579 0.577360 -0.041722 16 H -0.000121 0.375361 -0.041722 0.575528 Mulliken charges: 1 1 C -0.045659 2 H 0.114844 3 C -0.330101 4 H 0.150885 5 H 0.144613 6 C -0.330100 7 H 0.144625 8 H 0.150893 9 C -0.045659 10 H 0.114844 11 C -0.330100 12 H 0.150893 13 H 0.144625 14 C -0.330101 15 H 0.144613 16 H 0.150885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069185 3 C -0.034603 6 C -0.034582 9 C 0.069185 11 C -0.034583 14 C -0.034603 APT charges: 1 1 C -0.199029 2 H 0.009160 3 C 0.125975 4 H -0.029189 5 H -0.001843 6 C 0.125991 7 H -0.001870 8 H -0.029196 9 C -0.199028 10 H 0.009160 11 C 0.125991 12 H -0.029196 13 H -0.001870 14 C 0.125975 15 H -0.001843 16 H -0.029189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.189869 3 C 0.094943 6 C 0.094925 9 C -0.189869 11 C 0.094925 14 C 0.094943 Electronic spatial extent (au): = 571.2763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3994 YY= -35.5125 ZZ= -36.3812 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3017 YY= 2.5852 ZZ= 1.7165 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3663 YYYY= -319.8006 ZZZZ= -91.2919 XXXY= 0.0000 XXXZ= -10.2217 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4186 ZZZY= 0.0000 XXYY= -111.4858 XXZZ= -73.1662 YYZZ= -70.6106 XXYZ= 0.0000 YYXZ= -3.3268 ZZXY= 0.0000 N-N= 2.305929646820D+02 E-N=-1.003321442754D+03 KE= 2.321958667680D+02 Exact polarizability: 72.834 0.000 75.932 -6.005 0.000 53.242 Approx polarizability: 136.365 0.000 119.690 -14.446 0.000 78.988 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6342 -0.0005 0.0005 0.0009 21.0493 28.1333 Low frequencies --- 39.4235 194.2247 267.3842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4900607 1.9411960 0.4002003 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6342 194.2247 267.3525 Red. masses -- 10.4743 2.1462 7.9609 Frc consts -- 1.9744 0.0477 0.3353 IR Inten -- 0.0783 0.8647 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 5 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 12 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 13 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.7997 387.3973 439.3963 Red. masses -- 1.9562 4.2996 1.7824 Frc consts -- 0.1628 0.3802 0.2028 IR Inten -- 3.3421 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 4 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 5 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.6833 517.8762 780.5196 Red. masses -- 1.5381 2.7556 1.3916 Frc consts -- 0.2147 0.4354 0.4995 IR Inten -- 1.2511 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.38 0.00 0.08 0.58 0.00 0.11 0.46 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.04 0.06 -0.08 0.00 -0.03 -0.02 4 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 5 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 6 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 0.03 -0.02 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.02 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.38 0.00 0.08 -0.58 0.00 -0.11 -0.46 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.04 -0.06 0.08 0.00 0.03 0.02 12 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.02 -0.16 14 6 -0.05 -0.06 -0.01 0.04 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.02 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.5249 828.4154 882.3685 Red. masses -- 1.7435 1.1721 1.1195 Frc consts -- 0.6436 0.4739 0.5135 IR Inten -- 166.8435 0.0008 30.2197 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 4 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 5 1 -0.33 -0.02 -0.11 0.19 -0.12 0.27 -0.40 0.00 -0.22 6 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 7 1 -0.33 0.02 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 12 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 13 1 -0.33 -0.02 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 -0.33 0.02 -0.11 0.19 0.12 0.27 0.40 0.00 0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.3023 989.1601 990.4087 Red. masses -- 1.2578 1.6787 1.1776 Frc consts -- 0.6552 0.9677 0.6806 IR Inten -- 1.0276 0.0000 19.2636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 4 1 0.20 -0.29 0.08 0.06 0.10 0.01 0.25 -0.07 0.05 5 1 0.19 0.19 -0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 6 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 7 1 -0.19 0.19 0.16 0.25 0.14 0.27 -0.19 -0.07 -0.18 8 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 0.24 0.07 0.05 9 6 0.00 0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 -0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 0.03 0.10 0.03 -0.01 0.04 0.03 12 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 0.24 -0.07 0.05 13 1 0.19 0.19 -0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.18 14 6 0.01 0.00 -0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 -0.19 0.19 0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 1 -0.20 -0.29 -0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.0349 1036.9349 1053.1837 Red. masses -- 1.0377 1.6500 1.2847 Frc consts -- 0.6139 1.0453 0.8396 IR Inten -- 0.0001 0.2333 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.00 4 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 5 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.00 7 1 -0.27 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 8 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 0.00 12 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 13 1 -0.27 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1055.2382 1126.4441 1127.0710 Red. masses -- 1.0482 1.2299 1.2082 Frc consts -- 0.6877 0.9195 0.9043 IR Inten -- 1.4521 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.04 4 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 5 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 6 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.04 7 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 8 1 -0.40 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 9 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.04 12 1 0.40 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 13 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.04 15 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 16 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.1645 1260.4336 1271.7763 Red. masses -- 1.3819 1.4092 1.8674 Frc consts -- 1.0959 1.3191 1.7796 IR Inten -- 0.5250 1.4846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 4 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 5 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 13 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.4763 1301.6803 1439.8641 Red. masses -- 1.2878 2.0185 1.4070 Frc consts -- 1.2773 2.0150 1.7187 IR Inten -- 0.0000 1.7083 0.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 4 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 5 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 6 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.6031 1549.6446 1550.6165 Red. masses -- 1.2261 1.2612 1.2380 Frc consts -- 1.5665 1.7844 1.7538 IR Inten -- 0.0000 7.2385 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 4 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 5 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 12 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 13 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.3893 1610.2936 3127.9587 Red. masses -- 1.6202 2.9514 1.0583 Frc consts -- 2.3124 4.5091 6.1010 IR Inten -- 0.0017 0.0000 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 4 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.35 5 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.12 -0.31 -0.16 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 7 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.15 8 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 13 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.15 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.12 0.31 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.35 34 35 36 A A A Frequencies -- 3128.9594 3132.1433 3132.5643 Red. masses -- 1.0587 1.0573 1.0606 Frc consts -- 6.1068 6.1114 6.1321 IR Inten -- 25.5293 52.4332 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.21 0.00 0.00 -0.01 0.11 0.00 -0.29 3 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 4 1 -0.04 -0.01 0.29 0.05 0.02 -0.36 0.04 0.01 -0.27 5 1 0.12 -0.31 -0.16 -0.12 0.30 0.16 -0.11 0.28 0.14 6 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.12 0.31 -0.16 0.11 0.28 -0.15 -0.12 -0.30 0.15 8 1 -0.05 0.02 0.30 -0.05 0.02 0.34 0.05 -0.01 -0.29 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.21 0.00 0.00 0.01 -0.11 0.00 0.29 11 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 -0.05 -0.02 0.30 0.05 0.02 -0.34 -0.05 -0.01 0.29 13 1 0.12 -0.31 -0.16 -0.11 0.28 0.15 0.12 -0.30 -0.15 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.31 -0.16 0.12 0.30 -0.16 0.11 0.28 -0.14 16 1 -0.04 0.01 0.29 -0.05 0.02 0.36 -0.04 0.01 0.27 37 38 39 A A A Frequencies -- 3142.9814 3144.3258 3196.5813 Red. masses -- 1.0884 1.0856 1.1149 Frc consts -- 6.3344 6.3237 6.7119 IR Inten -- 21.8965 0.0000 11.3773 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.22 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.03 0.01 -0.19 0.03 0.02 -0.23 0.05 0.03 -0.34 5 1 -0.01 0.04 0.02 -0.03 0.08 0.04 0.12 -0.31 -0.15 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.01 -0.04 0.02 -0.03 -0.08 0.04 -0.12 -0.30 0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 -0.05 0.03 0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.22 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 0.05 0.03 -0.34 13 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 0.12 -0.30 -0.14 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.04 0.02 0.03 0.08 -0.04 -0.12 -0.31 0.15 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.8519 3200.6883 3202.8655 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7228 6.7238 6.7217 IR Inten -- 0.0002 0.0037 61.6384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.05 0.03 -0.33 -0.05 -0.03 0.36 -0.05 -0.03 0.34 5 1 0.11 -0.30 -0.14 -0.11 0.30 0.14 -0.11 0.28 0.13 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.29 0.14 8 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 13 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.29 0.14 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.30 0.14 -0.11 -0.28 0.13 16 1 -0.05 0.03 0.33 -0.05 0.03 0.36 -0.05 0.03 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.70745 443.77296 734.26634 X 0.99990 0.00000 -0.01412 Y 0.00000 1.00000 0.00000 Z 0.01412 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19518 0.11796 Rotational constants (GHZ): 4.51516 4.06681 2.45788 1 imaginary frequencies ignored. Zero-point vibrational energy 372949.0 (Joules/Mol) 89.13694 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.45 384.66 540.69 557.38 632.19 (Kelvin) 700.23 745.11 1122.99 1138.83 1191.90 1269.53 1352.88 1423.18 1424.98 1441.70 1491.92 1515.29 1518.25 1620.70 1621.60 1669.22 1813.48 1829.80 1866.78 1872.83 2071.64 2118.74 2229.59 2230.99 2239.29 2316.85 4500.43 4501.87 4506.45 4507.06 4522.04 4523.98 4599.16 4603.87 4605.07 4608.20 Zero-point correction= 0.142049 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113161 Sum of electronic and zero-point Energies= -234.414934 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.283 75.253 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.368 Vibrational 91.076 17.322 9.755 Vibration 1 0.635 1.848 2.187 Vibration 2 0.672 1.733 1.613 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.280 0.692 Vibration 7 0.873 1.210 0.615 Q Log10(Q) Ln(Q) Total Bot 0.890882D-52 -52.050180 -119.849968 Total V=0 0.193898D+14 13.287574 30.595770 Vib (Bot) 0.235938D-64 -64.627202 -148.809632 Vib (Bot) 1 0.102886D+01 0.012356 0.028450 Vib (Bot) 2 0.723843D+00 -0.140355 -0.323180 Vib (Bot) 3 0.482530D+00 -0.316475 -0.728712 Vib (Bot) 4 0.464290D+00 -0.333210 -0.767245 Vib (Bot) 5 0.393618D+00 -0.404925 -0.932375 Vib (Bot) 6 0.341670D+00 -0.466393 -1.073909 Vib (Bot) 7 0.312291D+00 -0.505441 -1.163821 Vib (V=0) 0.513514D+01 0.710552 1.636106 Vib (V=0) 1 0.164392D+01 0.215880 0.497083 Vib (V=0) 2 0.137974D+01 0.139798 0.321898 Vib (V=0) 3 0.119486D+01 0.077318 0.178032 Vib (V=0) 4 0.118232D+01 0.072736 0.167482 Vib (V=0) 5 0.113634D+01 0.055510 0.127817 Vib (V=0) 6 0.110559D+01 0.043594 0.100379 Vib (V=0) 7 0.108951D+01 0.037232 0.085731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129189D+06 5.111225 11.769030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006028 -0.000048489 0.000148994 2 1 0.000014904 -0.000000374 -0.000055849 3 6 0.000069390 -0.000127146 -0.000049171 4 1 -0.000020447 0.000023284 0.000043292 5 1 -0.000027086 -0.000004027 -0.000024604 6 6 0.000142432 0.000171771 -0.000064539 7 1 -0.000045204 0.000006631 -0.000030097 8 1 -0.000045017 -0.000021646 0.000032860 9 6 -0.000005997 -0.000048479 -0.000148980 10 1 -0.000014928 -0.000000372 0.000055838 11 6 -0.000142418 0.000171752 0.000064539 12 1 0.000045003 -0.000021644 -0.000032863 13 1 0.000045206 0.000006626 0.000030099 14 6 -0.000069407 -0.000127147 0.000049163 15 1 0.000027100 -0.000004024 0.000024610 16 1 0.000020442 0.000023284 -0.000043290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171771 RMS 0.000069533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155558 RMS 0.000037032 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00454 0.00758 0.00944 0.01138 Eigenvalues --- 0.01542 0.02424 0.02543 0.03861 0.04033 Eigenvalues --- 0.04290 0.04563 0.05223 0.05361 0.05458 Eigenvalues --- 0.05727 0.05788 0.05827 0.06034 0.07177 Eigenvalues --- 0.07364 0.07572 0.08813 0.10563 0.11490 Eigenvalues --- 0.13860 0.15117 0.15258 0.34274 0.34793 Eigenvalues --- 0.34936 0.35059 0.35142 0.35234 0.35280 Eigenvalues --- 0.35530 0.35583 0.35688 0.35889 0.41792 Eigenvalues --- 0.45121 0.47145 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 R11 1 -0.56445 0.56407 0.11320 0.11320 -0.11319 R3 D10 D36 D5 D41 1 -0.11319 0.10877 0.10877 0.10863 0.10863 Angle between quadratic step and forces= 64.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053909 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06098 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R2 2.65927 0.00010 0.00000 0.00056 0.00056 2.65983 R3 2.65929 0.00016 0.00000 0.00053 0.00053 2.65983 R4 2.05719 -0.00005 0.00000 -0.00007 -0.00007 2.05712 R5 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R6 3.72222 -0.00005 0.00000 -0.00401 -0.00401 3.71822 R7 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R8 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R9 3.72111 -0.00004 0.00000 -0.00289 -0.00289 3.71822 R10 2.06098 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R11 2.65929 0.00016 0.00000 0.00053 0.00053 2.65983 R12 2.65927 0.00010 0.00000 0.00056 0.00056 2.65983 R13 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R14 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R15 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R16 2.05719 -0.00005 0.00000 -0.00007 -0.00007 2.05712 A1 2.05300 -0.00001 0.00000 0.00014 0.00014 2.05314 A2 2.05300 -0.00001 0.00000 0.00014 0.00014 2.05314 A3 2.09392 0.00004 0.00000 -0.00036 -0.00036 2.09356 A4 2.05958 -0.00002 0.00000 -0.00070 -0.00070 2.05887 A5 2.06417 0.00001 0.00000 -0.00026 -0.00026 2.06390 A6 1.80848 -0.00002 0.00000 0.00026 0.00026 1.80874 A7 1.96383 0.00000 0.00000 -0.00040 -0.00041 1.96342 A8 1.70516 0.00002 0.00000 0.00090 0.00090 1.70606 A9 1.78604 0.00002 0.00000 0.00099 0.00099 1.78702 A10 2.06417 0.00001 0.00000 -0.00026 -0.00027 2.06390 A11 2.05955 -0.00003 0.00000 -0.00068 -0.00068 2.05887 A12 1.80869 -0.00003 0.00000 0.00005 0.00005 1.80874 A13 1.96382 -0.00001 0.00000 -0.00040 -0.00040 1.96342 A14 1.78587 0.00003 0.00000 0.00116 0.00116 1.78702 A15 1.70515 0.00004 0.00000 0.00091 0.00091 1.70606 A16 2.05300 -0.00001 0.00000 0.00014 0.00014 2.05314 A17 2.05300 -0.00001 0.00000 0.00014 0.00014 2.05314 A18 2.09392 0.00004 0.00000 -0.00036 -0.00036 2.09356 A19 1.80869 -0.00003 0.00000 0.00005 0.00005 1.80874 A20 1.70516 0.00004 0.00000 0.00091 0.00091 1.70606 A21 1.78587 0.00003 0.00000 0.00116 0.00116 1.78702 A22 2.05955 -0.00003 0.00000 -0.00068 -0.00068 2.05887 A23 2.06417 0.00001 0.00000 -0.00026 -0.00027 2.06390 A24 1.96382 -0.00001 0.00000 -0.00040 -0.00040 1.96342 A25 1.80848 -0.00002 0.00000 0.00026 0.00026 1.80874 A26 1.78604 0.00002 0.00000 0.00099 0.00099 1.78702 A27 1.70516 0.00002 0.00000 0.00090 0.00090 1.70606 A28 2.06417 0.00001 0.00000 -0.00026 -0.00026 2.06390 A29 2.05958 -0.00002 0.00000 -0.00070 -0.00070 2.05887 A30 1.96383 0.00000 0.00000 -0.00041 -0.00041 1.96342 D1 2.85646 -0.00001 0.00000 -0.00087 -0.00087 2.85559 D2 0.39340 0.00001 0.00000 0.00136 0.00136 0.39476 D3 -1.56696 -0.00001 0.00000 0.00009 0.00009 -1.56688 D4 -0.72200 0.00002 0.00000 -0.00103 -0.00102 -0.72303 D5 3.09813 0.00004 0.00000 0.00120 0.00120 3.09933 D6 1.13776 0.00002 0.00000 -0.00007 -0.00007 1.13769 D7 -0.39345 -0.00002 0.00000 -0.00131 -0.00131 -0.39476 D8 -2.85646 0.00003 0.00000 0.00088 0.00087 -2.85559 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 -3.09818 -0.00005 0.00000 -0.00115 -0.00115 -3.09933 D11 0.72200 0.00000 0.00000 0.00103 0.00103 0.72303 D12 -1.13788 -0.00003 0.00000 0.00018 0.00018 -1.13769 D13 -0.94258 0.00002 0.00000 -0.00029 -0.00029 -0.94286 D14 -3.09786 0.00001 0.00000 -0.00053 -0.00053 -3.09840 D15 1.17539 0.00000 0.00000 -0.00063 -0.00063 1.17476 D16 1.17539 0.00000 0.00000 -0.00063 -0.00063 1.17476 D17 -0.97989 -0.00001 0.00000 -0.00088 -0.00088 -0.98077 D18 -2.98982 -0.00002 0.00000 -0.00097 -0.00097 -2.99080 D19 -3.09786 0.00001 0.00000 -0.00053 -0.00053 -3.09840 D20 1.03004 0.00000 0.00000 -0.00078 -0.00078 1.02926 D21 -0.97989 -0.00001 0.00000 -0.00088 -0.00088 -0.98077 D22 0.94264 -0.00002 0.00000 0.00023 0.00023 0.94286 D23 -1.17537 0.00000 0.00000 0.00061 0.00061 -1.17476 D24 3.09794 -0.00001 0.00000 0.00046 0.00046 3.09840 D25 3.09794 -0.00001 0.00000 0.00046 0.00046 3.09840 D26 0.97993 0.00001 0.00000 0.00084 0.00084 0.98077 D27 -1.02995 0.00000 0.00000 0.00069 0.00069 -1.02926 D28 -1.17537 0.00000 0.00000 0.00061 0.00061 -1.17476 D29 2.98980 0.00002 0.00000 0.00099 0.00099 2.99080 D30 0.97993 0.00001 0.00000 0.00084 0.00084 0.98077 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -2.85646 0.00003 0.00000 0.00087 0.00087 -2.85559 D33 -0.39345 -0.00002 0.00000 -0.00131 -0.00131 -0.39476 D34 -1.13788 -0.00003 0.00000 0.00018 0.00018 -1.13769 D35 0.72200 0.00000 0.00000 0.00103 0.00103 0.72303 D36 -3.09818 -0.00005 0.00000 -0.00115 -0.00115 -3.09933 D37 -1.56696 -0.00001 0.00000 0.00009 0.00009 -1.56688 D38 0.39340 0.00001 0.00000 0.00136 0.00136 0.39476 D39 2.85646 -0.00001 0.00000 -0.00087 -0.00087 2.85559 D40 1.13776 0.00002 0.00000 -0.00007 -0.00007 1.13769 D41 3.09813 0.00004 0.00000 0.00120 0.00120 3.09933 D42 -0.72200 0.00002 0.00000 -0.00103 -0.00102 -0.72303 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 17:44:40 2013.