Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4580. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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 -1.41262 -0.00006 -0.27756 H -1.80456 -0.00031 -1.27949 C -0.97705 1.20614 0.25659 H -0.8231 1.27847 1.3173 H -1.30068 2.12559 -0.19909 C -0.97704 -1.2061 0.25692 H -1.3007 -2.12568 -0.19844 H -0.82267 -1.27798 1.31757 C 1.41262 -0.00006 0.27756 H 1.80456 -0.00031 1.27949 C 0.97704 -1.2061 -0.25692 H 0.82267 -1.27798 -1.31757 H 1.3007 -2.12568 0.19844 C 0.97705 1.20614 -0.25659 H 1.30067 2.12559 0.19909 H 0.8231 1.27847 -1.3173 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. 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) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.076 estimate D2E/DX2 ! ! R6 R(3,14) 2.0204 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0205 estimate D2E/DX2 ! ! 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) 1.0742 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) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1966 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1846 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.4997 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8837 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.9992 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8638 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8111 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.4417 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.5642 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0006 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8823 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8525 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8216 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5617 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4374 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1845 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1967 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4997 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8524 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.4373 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.5616 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.8823 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.0008 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8216 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8638 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5641 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4417 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.9992 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8838 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8111 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 164.4705 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 18.0671 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2402 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -35.8502 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 177.7465 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.4392 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.0694 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.4955 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.228 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7512 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8227 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.4538 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9524 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.8472 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.4089 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 66.4088 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.4861 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -172.2299 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -177.8473 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 59.2579 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.486 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9888 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -66.3666 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 177.8803 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.8802 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.5248 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -59.2283 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.3666 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 172.278 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.5249 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.228 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -164.4956 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -18.0693 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.4539 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 35.8225 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -177.7512 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.2402 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 18.067 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 164.4705 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4393 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 177.7465 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -35.8501 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412617 -0.000057 -0.277561 2 1 0 -1.804561 -0.000310 -1.279493 3 6 0 -0.977049 1.206139 0.256590 4 1 0 -0.823099 1.278465 1.317299 5 1 0 -1.300678 2.125590 -0.199087 6 6 0 -0.977038 -1.206100 0.256916 7 1 0 -1.300699 -2.125677 -0.198438 8 1 0 -0.822670 -1.277979 1.317570 9 6 0 1.412616 -0.000055 0.277561 10 1 0 1.804560 -0.000308 1.279494 11 6 0 0.977041 -1.206098 -0.256916 12 1 0 0.822672 -1.277977 -1.317570 13 1 0 1.300702 -2.125676 0.198438 14 6 0 0.977047 1.206140 -0.256591 15 1 0 1.300674 2.125592 0.199087 16 1 0 0.823097 1.278467 -1.317299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389225 2.121284 0.000000 4 H 2.127376 3.056446 1.074260 0.000000 5 H 2.130038 2.437340 1.075996 1.801424 0.000000 6 C 1.389221 2.121150 2.412239 2.705767 3.378289 7 H 2.130034 2.437159 3.378283 3.756826 4.251267 8 H 2.127338 3.056351 2.705615 2.556444 3.756730 9 C 2.879254 3.574164 2.676909 2.777425 3.479587 10 H 3.574164 4.424270 3.199874 2.922547 4.043284 11 C 2.676831 3.199515 3.146592 3.448436 4.036272 12 H 2.776907 2.921684 3.447870 4.023244 4.164599 13 H 3.479502 4.042786 4.036400 4.165400 4.999847 14 C 2.676910 3.199874 2.020358 2.392255 2.456975 15 H 3.479587 4.043284 2.456974 2.545277 2.631649 16 H 2.777426 2.922548 2.392255 3.106617 2.545277 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074236 1.801495 0.000000 9 C 2.676830 3.479500 2.776907 0.000000 10 H 3.199514 4.042785 2.921683 1.075867 0.000000 11 C 2.020507 2.457060 2.392307 1.389220 2.121149 12 H 2.392306 2.545537 3.106624 2.127337 3.056351 13 H 2.457059 2.631501 2.545536 2.130035 2.437159 14 C 3.146592 4.036399 3.447871 1.389225 2.121285 15 H 4.036272 4.999846 4.164600 2.130039 2.437341 16 H 3.448436 4.165400 4.023245 2.127376 3.056447 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075977 1.801496 0.000000 14 C 2.412238 2.705614 3.378284 0.000000 15 H 3.378289 3.756729 4.251268 1.075997 0.000000 16 H 2.705767 2.556444 3.756828 1.074259 1.801424 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 -1.412617 -0.000062 -0.277561 2 1 0 -1.804561 -0.000316 -1.279493 3 6 0 -0.977053 1.206136 0.256590 4 1 0 -0.823103 1.278462 1.317299 5 1 0 -1.300685 2.125586 -0.199087 6 6 0 -0.977034 -1.206103 0.256916 7 1 0 -1.300692 -2.125681 -0.198438 8 1 0 -0.822666 -1.277982 1.317570 9 6 0 1.412616 -0.000050 0.277561 10 1 0 1.804560 -0.000302 1.279494 11 6 0 0.977045 -1.206095 -0.256916 12 1 0 0.822676 -1.277974 -1.317570 13 1 0 1.300709 -2.125672 0.198438 14 6 0 0.977043 1.206143 -0.256591 15 1 0 1.300667 2.125596 0.199087 16 1 0 0.823093 1.278470 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910528 4.0334798 2.4716187 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 231.7609673436 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) = -234.554466555 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75414 -0.69867 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54558 -0.47459 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40539 -0.37426 -0.36278 -0.35924 -0.35144 Alpha occ. eigenvalues -- -0.33793 -0.25144 -0.19864 Alpha virt. eigenvalues -- 0.00315 0.05041 0.11103 0.11486 0.13348 Alpha virt. eigenvalues -- 0.14416 0.15289 0.15851 0.19329 0.19532 Alpha virt. eigenvalues -- 0.20367 0.20554 0.22951 0.31506 0.32012 Alpha virt. eigenvalues -- 0.36213 0.36528 0.50415 0.50721 0.51344 Alpha virt. eigenvalues -- 0.52546 0.57457 0.57524 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65708 0.67291 0.73330 0.75336 Alpha virt. eigenvalues -- 0.80033 0.81748 0.82567 0.85336 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88488 0.91301 0.95033 0.95383 Alpha virt. eigenvalues -- 0.96021 0.97170 0.99106 1.07664 1.17191 Alpha virt. eigenvalues -- 1.18946 1.22726 1.23589 1.38017 1.39791 Alpha virt. eigenvalues -- 1.41896 1.54298 1.56248 1.56316 1.73339 Alpha virt. eigenvalues -- 1.74433 1.74781 1.79717 1.81786 1.90164 Alpha virt. eigenvalues -- 1.99373 2.02599 2.04827 2.07421 2.08771 Alpha virt. eigenvalues -- 2.10256 2.24494 2.27061 2.27312 2.27766 Alpha virt. eigenvalues -- 2.30198 2.30999 2.33063 2.50902 2.54260 Alpha virt. eigenvalues -- 2.60303 2.60528 2.77896 2.81350 2.86807 Alpha virt. eigenvalues -- 2.89756 4.17401 4.27041 4.28242 4.41847 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786283 0.379948 0.566657 -0.033441 -0.028278 0.566712 2 H 0.379948 0.617827 -0.054908 0.005997 -0.007561 -0.054913 3 C 0.566657 -0.054908 5.088239 0.377042 0.362194 -0.046268 4 H -0.033441 0.005997 0.377042 0.571792 -0.042448 -0.009271 5 H -0.028278 -0.007561 0.362194 -0.042448 0.574674 0.005828 6 C 0.566712 -0.054913 -0.046268 -0.009271 0.005828 5.088257 7 H -0.028276 -0.007562 0.005828 -0.000096 -0.000231 0.362194 8 H -0.033453 0.005999 -0.009270 0.005317 -0.000096 0.377044 9 C -0.052423 -0.000374 -0.038316 -0.006979 0.001939 -0.038310 10 H -0.000374 0.000027 -0.001118 0.001548 -0.000045 -0.001125 11 C -0.038310 -0.001125 -0.023406 -0.000204 0.000595 0.137350 12 H -0.006982 0.001551 -0.000204 0.000080 -0.000044 -0.020628 13 H 0.001938 -0.000045 0.000596 -0.000044 -0.000002 -0.008707 14 C -0.038316 -0.001118 0.137446 -0.020631 -0.008714 -0.023406 15 H 0.001939 -0.000045 -0.008714 -0.002029 -0.000771 0.000595 16 H -0.006979 0.001548 -0.020631 0.002258 -0.002029 -0.000204 7 8 9 10 11 12 1 C -0.028276 -0.033453 -0.052423 -0.000374 -0.038310 -0.006982 2 H -0.007562 0.005999 -0.000374 0.000027 -0.001125 0.001551 3 C 0.005828 -0.009270 -0.038316 -0.001118 -0.023406 -0.000204 4 H -0.000096 0.005317 -0.006979 0.001548 -0.000204 0.000080 5 H -0.000231 -0.000096 0.001939 -0.000045 0.000595 -0.000044 6 C 0.362194 0.377044 -0.038310 -0.001125 0.137350 -0.020628 7 H 0.574651 -0.042441 0.001938 -0.000045 -0.008707 -0.002027 8 H -0.042441 0.571789 -0.006982 0.001551 -0.020628 0.002259 9 C 0.001938 -0.006982 4.786282 0.379948 0.566712 -0.033453 10 H -0.000045 0.001551 0.379948 0.617827 -0.054914 0.005999 11 C -0.008707 -0.020628 0.566712 -0.054914 5.088256 0.377044 12 H -0.002027 0.002259 -0.033453 0.005999 0.377044 0.571789 13 H -0.000773 -0.002027 -0.028276 -0.007562 0.362194 -0.042441 14 C 0.000596 -0.000204 0.566657 -0.054907 -0.046268 -0.009271 15 H -0.000002 -0.000044 -0.028278 -0.007561 0.005828 -0.000096 16 H -0.000044 0.000080 -0.033441 0.005997 -0.009271 0.005317 13 14 15 16 1 C 0.001938 -0.038316 0.001939 -0.006979 2 H -0.000045 -0.001118 -0.000045 0.001548 3 C 0.000596 0.137446 -0.008714 -0.020631 4 H -0.000044 -0.020631 -0.002029 0.002258 5 H -0.000002 -0.008714 -0.000771 -0.002029 6 C -0.008707 -0.023406 0.000595 -0.000204 7 H -0.000773 0.000596 -0.000002 -0.000044 8 H -0.002027 -0.000204 -0.000044 0.000080 9 C -0.028276 0.566657 -0.028278 -0.033441 10 H -0.007562 -0.054907 -0.007561 0.005997 11 C 0.362194 -0.046268 0.005828 -0.009271 12 H -0.042441 -0.009271 -0.000096 0.005317 13 H 0.574651 0.005828 -0.000231 -0.000096 14 C 0.005828 5.088239 0.362194 0.377042 15 H -0.000231 0.362194 0.574674 -0.042448 16 H -0.000096 0.377042 -0.042448 0.571792 Mulliken charges: 1 1 C -0.036643 2 H 0.114754 3 C -0.335167 4 H 0.151110 5 H 0.144990 6 C -0.335146 7 H 0.144997 8 H 0.151105 9 C -0.036643 10 H 0.114754 11 C -0.335146 12 H 0.151105 13 H 0.144997 14 C -0.335167 15 H 0.144990 16 H 0.151110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078111 3 C -0.039068 6 C -0.039044 9 C 0.078111 11 C -0.039044 14 C -0.039067 Electronic spatial extent (au): = 567.5908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1999 YY= -35.4655 ZZ= -36.1369 XY= 0.0000 XZ= 1.7064 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2658 YY= 2.4686 ZZ= 1.7972 XY= 0.0000 XZ= 1.7064 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0019 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7345 YYYY= -312.4277 ZZZZ= -90.7470 XXXY= -0.0002 XXXZ= 10.3677 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 1.5153 ZZZY= 0.0000 XXYY= -110.9397 XXZZ= -72.9748 YYZZ= -69.1361 XXYZ= 0.0000 YYXZ= 3.5255 ZZXY= 0.0000 N-N= 2.317609673436D+02 E-N=-1.005917572251D+03 KE= 2.325131551082D+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 -0.009010667 -0.000030467 0.004110841 2 1 -0.002573948 0.000009906 -0.009822317 3 6 0.005845671 0.002232643 -0.004171044 4 1 0.000707865 0.001028508 0.009229736 5 1 -0.003744007 0.008023977 -0.002743293 6 6 0.005824613 -0.002187504 -0.004186056 7 1 -0.003745906 -0.008037319 -0.002738818 8 1 0.000706567 -0.001039762 0.009244159 9 6 0.009011489 -0.000029867 -0.004109936 10 1 0.002573677 0.000010072 0.009821698 11 6 -0.005825158 -0.002188978 0.004185746 12 1 -0.000706475 -0.001039784 -0.009244075 13 1 0.003745845 -0.008036709 0.002738573 14 6 -0.005845544 0.002233321 0.004172087 15 1 0.003743886 0.008023564 0.002743090 16 1 -0.000707908 0.001028400 -0.009230392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822317 RMS 0.005243355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012716094 RMS 0.004225503 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04465 0.05979 0.05989 0.06168 Eigenvalues --- 0.06637 0.06934 0.06948 0.07007 0.07984 Eigenvalues --- 0.07990 0.08001 0.08007 0.08494 0.08685 Eigenvalues --- 0.09236 0.10530 0.11493 0.14268 0.14737 Eigenvalues --- 0.15080 0.16957 0.22074 0.36482 0.36482 Eigenvalues --- 0.36485 0.36485 0.36498 0.36498 0.36697 Eigenvalues --- 0.36697 0.36700 0.36700 0.43198 0.44705 Eigenvalues --- 0.47454 0.47454 RFO step: Lambda=-4.39568550D-03 EMin= 7.87161723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01993188 RMS(Int)= 0.00013202 Iteration 2 RMS(Cart)= 0.00007906 RMS(Int)= 0.00005388 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.01009 0.00000 0.02733 0.02733 2.06042 R2 2.62525 0.01272 0.00000 0.02655 0.02655 2.65180 R3 2.62525 0.01270 0.00000 0.02651 0.02651 2.65176 R4 2.03006 0.00928 0.00000 0.02498 0.02498 2.05504 R5 2.03334 0.00915 0.00000 0.02478 0.02478 2.05811 R6 3.81792 0.00275 0.00000 0.03073 0.03073 3.84866 R7 2.03330 0.00916 0.00000 0.02480 0.02480 2.05810 R8 2.03001 0.00929 0.00000 0.02502 0.02502 2.05503 R9 3.81820 0.00276 0.00000 0.03095 0.03095 3.84915 R10 2.03309 0.01009 0.00000 0.02733 0.02733 2.06042 R11 2.62524 0.01270 0.00000 0.02651 0.02651 2.65176 R12 2.62525 0.01272 0.00000 0.02655 0.02655 2.65180 R13 2.03001 0.00929 0.00000 0.02502 0.02502 2.05503 R14 2.03330 0.00916 0.00000 0.02480 0.02480 2.05810 R15 2.03334 0.00915 0.00000 0.02478 0.02478 2.05811 R16 2.03006 0.00928 0.00000 0.02498 0.02498 2.05504 A1 2.06292 -0.00027 0.00000 -0.00598 -0.00608 2.05684 A2 2.06271 -0.00024 0.00000 -0.00581 -0.00591 2.05680 A3 2.10312 0.00019 0.00000 0.00292 0.00275 2.10587 A4 2.07491 -0.00033 0.00000 -0.00494 -0.00498 2.06993 A5 2.07693 0.00006 0.00000 0.00091 0.00077 2.07770 A6 1.77786 0.00058 0.00000 0.01072 0.01065 1.78851 A7 1.98638 -0.00041 0.00000 -0.00795 -0.00799 1.97839 A8 1.68323 -0.00026 0.00000 -0.00013 -0.00009 1.68314 A9 1.75518 0.00086 0.00000 0.01012 0.01010 1.76528 A10 2.07695 0.00006 0.00000 0.00094 0.00080 2.07776 A11 2.07489 -0.00033 0.00000 -0.00491 -0.00496 2.06993 A12 1.77766 0.00058 0.00000 0.01075 0.01068 1.78835 A13 1.98656 -0.00042 0.00000 -0.00804 -0.00809 1.97848 A14 1.75513 0.00086 0.00000 0.01015 0.01012 1.76525 A15 1.68315 -0.00026 0.00000 -0.00012 -0.00008 1.68307 A16 2.06271 -0.00024 0.00000 -0.00581 -0.00591 2.05680 A17 2.06292 -0.00027 0.00000 -0.00598 -0.00608 2.05684 A18 2.10312 0.00019 0.00000 0.00292 0.00275 2.10587 A19 1.77766 0.00058 0.00000 0.01075 0.01068 1.78834 A20 1.68315 -0.00026 0.00000 -0.00012 -0.00008 1.68307 A21 1.75513 0.00086 0.00000 0.01015 0.01012 1.76525 A22 2.07489 -0.00032 0.00000 -0.00491 -0.00496 2.06993 A23 2.07696 0.00006 0.00000 0.00094 0.00080 2.07776 A24 1.98656 -0.00042 0.00000 -0.00804 -0.00809 1.97847 A25 1.77786 0.00058 0.00000 0.01072 0.01065 1.78851 A26 1.75518 0.00086 0.00000 0.01012 0.01010 1.76528 A27 1.68323 -0.00026 0.00000 -0.00013 -0.00009 1.68314 A28 2.07693 0.00006 0.00000 0.00091 0.00077 2.07770 A29 2.07491 -0.00033 0.00000 -0.00494 -0.00498 2.06993 A30 1.98638 -0.00041 0.00000 -0.00795 -0.00799 1.97839 D1 2.87055 -0.00009 0.00000 0.00199 0.00202 2.87257 D2 0.31533 0.00129 0.00000 0.02653 0.02651 0.34184 D3 -1.59244 -0.00016 0.00000 0.00675 0.00673 -1.58572 D4 -0.62570 -0.00114 0.00000 -0.02710 -0.02707 -0.65277 D5 3.10226 0.00024 0.00000 -0.00256 -0.00257 3.09969 D6 1.19449 -0.00122 0.00000 -0.02234 -0.02236 1.17213 D7 -0.31537 -0.00130 0.00000 -0.02647 -0.02645 -0.34183 D8 -2.87099 0.00009 0.00000 -0.00183 -0.00186 -2.87285 D9 1.59223 0.00016 0.00000 -0.00663 -0.00661 1.58562 D10 -3.10234 -0.00023 0.00000 0.00265 0.00267 -3.09968 D11 0.62522 0.00115 0.00000 0.02729 0.02726 0.65248 D12 -1.19474 0.00122 0.00000 0.02249 0.02251 -1.17223 D13 -0.95910 0.00067 0.00000 0.01172 0.01180 -0.94730 D14 -3.10402 0.00008 0.00000 0.00315 0.00316 -3.10086 D15 1.15905 0.00040 0.00000 0.00927 0.00931 1.16836 D16 1.15905 0.00040 0.00000 0.00927 0.00931 1.16836 D17 -0.98587 -0.00019 0.00000 0.00070 0.00067 -0.98520 D18 -3.00598 0.00012 0.00000 0.00681 0.00682 -2.99916 D19 -3.10402 0.00008 0.00000 0.00315 0.00316 -3.10086 D20 1.03425 -0.00050 0.00000 -0.00542 -0.00549 1.02876 D21 -0.98587 -0.00019 0.00000 0.00070 0.00067 -0.98520 D22 0.95974 -0.00068 0.00000 -0.01201 -0.01209 0.94765 D23 -1.15832 -0.00040 0.00000 -0.00960 -0.00964 -1.16796 D24 3.10460 -0.00008 0.00000 -0.00339 -0.00340 3.10120 D25 3.10460 -0.00008 0.00000 -0.00339 -0.00339 3.10120 D26 0.98654 0.00019 0.00000 -0.00097 -0.00094 0.98560 D27 -1.03373 0.00051 0.00000 0.00523 0.00530 -1.02843 D28 -1.15832 -0.00040 0.00000 -0.00960 -0.00964 -1.16796 D29 3.00682 -0.00013 0.00000 -0.00718 -0.00719 2.99963 D30 0.98655 0.00019 0.00000 -0.00097 -0.00094 0.98560 D31 1.59223 0.00016 0.00000 -0.00663 -0.00661 1.58562 D32 -2.87099 0.00009 0.00000 -0.00183 -0.00186 -2.87285 D33 -0.31537 -0.00130 0.00000 -0.02647 -0.02646 -0.34182 D34 -1.19475 0.00122 0.00000 0.02249 0.02251 -1.17223 D35 0.62522 0.00115 0.00000 0.02729 0.02726 0.65248 D36 -3.10234 -0.00023 0.00000 0.00265 0.00267 -3.09968 D37 -1.59244 -0.00016 0.00000 0.00675 0.00673 -1.58572 D38 0.31533 0.00129 0.00000 0.02653 0.02651 0.34184 D39 2.87055 -0.00009 0.00000 0.00199 0.00202 2.87257 D40 1.19449 -0.00122 0.00000 -0.02234 -0.02236 1.17213 D41 3.10226 0.00024 0.00000 -0.00256 -0.00257 3.09969 D42 -0.62570 -0.00114 0.00000 -0.02710 -0.02707 -0.65277 Item Value Threshold Converged? Maximum Force 0.012716 0.000450 NO RMS Force 0.004226 0.000300 NO Maximum Displacement 0.045326 0.001800 NO RMS Displacement 0.019915 0.001200 NO Predicted change in Energy=-2.245299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435779 -0.000031 -0.274376 2 1 0 -1.826993 -0.000132 -1.292102 3 6 0 -0.985905 1.219276 0.254851 4 1 0 -0.834178 1.296170 1.328945 5 1 0 -1.321260 2.149576 -0.201476 6 6 0 -0.985987 -1.219254 0.255050 7 1 0 -1.321354 -2.149640 -0.201078 8 1 0 -0.834004 -1.295894 1.329120 9 6 0 1.435779 -0.000029 0.274376 10 1 0 1.826992 -0.000129 1.292102 11 6 0 0.985989 -1.219252 -0.255050 12 1 0 0.834006 -1.295893 -1.329121 13 1 0 1.321357 -2.149639 0.201078 14 6 0 0.985903 1.219277 -0.254852 15 1 0 1.321256 2.149578 0.201476 16 1 0 0.834176 1.296172 -1.328945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090327 0.000000 3 C 1.403274 2.141833 0.000000 4 H 2.147720 3.088036 1.087479 0.000000 5 H 2.153889 2.463021 1.089107 1.818718 0.000000 6 C 1.403249 2.141782 2.438529 2.739279 3.416114 7 H 2.153900 2.463005 3.416137 3.801568 4.299216 8 H 2.147695 3.088014 2.739198 2.592064 3.801500 9 C 2.923521 3.619328 2.711391 2.818679 3.528243 10 H 3.619328 4.475457 3.236545 2.960333 4.094324 11 C 2.711427 3.236448 3.177229 3.485598 4.083536 12 H 2.818451 2.959946 3.485271 4.070250 4.217583 13 H 3.528267 4.094151 4.083618 4.218058 5.062481 14 C 2.711391 3.236546 2.036621 2.413922 2.488233 15 H 3.528243 4.094324 2.488233 2.577864 2.673061 16 H 2.818680 2.960334 2.413922 3.138117 2.577865 6 7 8 9 10 6 C 0.000000 7 H 1.089102 0.000000 8 H 1.087474 1.818763 0.000000 9 C 2.711427 3.528267 2.818451 0.000000 10 H 3.236448 4.094151 2.959946 1.090327 0.000000 11 C 2.036883 2.488447 2.414093 1.403249 2.141782 12 H 2.414093 2.578167 3.138232 2.147696 3.088015 13 H 2.488446 2.673135 2.578166 2.153900 2.463005 14 C 3.177229 4.083618 3.485271 1.403274 2.141833 15 H 4.083536 5.062481 4.217582 2.153889 2.463021 16 H 3.485599 4.218058 4.070251 2.147720 3.088036 11 12 13 14 15 11 C 0.000000 12 H 1.087474 0.000000 13 H 1.089102 1.818763 0.000000 14 C 2.438529 2.739198 3.416137 0.000000 15 H 3.416114 3.801500 4.299216 1.089107 0.000000 16 H 2.739280 2.592064 3.801568 1.087479 1.818718 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 -1.436021 -0.000031 -0.273108 2 1 0 -1.828133 -0.000131 -1.290488 3 6 0 -0.985678 1.219275 0.255722 4 1 0 -0.833002 1.296169 1.329681 5 1 0 -1.321434 2.149576 -0.200309 6 6 0 -0.985763 -1.219254 0.255921 7 1 0 -1.321534 -2.149640 -0.199910 8 1 0 -0.832832 -1.295895 1.329857 9 6 0 1.436021 -0.000033 0.273108 10 1 0 1.828133 -0.000133 1.290488 11 6 0 0.985762 -1.219255 -0.255921 12 1 0 0.832830 -1.295896 -1.329857 13 1 0 1.321531 -2.149643 0.199910 14 6 0 0.985680 1.219274 -0.255722 15 1 0 1.321436 2.149574 0.200309 16 1 0 0.833004 1.296168 -1.329681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996104 3.9395950 2.4125575 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 229.2022905162 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= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000627 0.000002 Ang= -0.07 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) = -234.556634675 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0103 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 -0.001533245 -0.000021454 0.001572491 2 1 0.000568518 0.000002691 -0.000268390 3 6 0.002490456 -0.000575500 -0.001654387 4 1 -0.000210965 0.000064386 0.000089739 5 1 -0.000613774 -0.000237907 0.000309936 6 6 0.002457401 0.000601896 -0.001659914 7 1 -0.000612036 0.000236282 0.000309329 8 1 -0.000208376 -0.000070387 0.000089485 9 6 0.001533411 -0.000021498 -0.001572471 10 1 -0.000568529 0.000002671 0.000268385 11 6 -0.002457585 0.000601796 0.001659881 12 1 0.000208421 -0.000070352 -0.000089480 13 1 0.000612103 0.000236306 -0.000309301 14 6 -0.002490572 -0.000575363 0.001654417 15 1 0.000613797 -0.000237929 -0.000309953 16 1 0.000210976 0.000064363 -0.000089765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490572 RMS 0.001016852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296055 RMS 0.000333107 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-2.25D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3876D-01 Trust test= 9.66D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02339 0.03457 Eigenvalues --- 0.04365 0.04394 0.05903 0.05911 0.06200 Eigenvalues --- 0.06685 0.06878 0.06978 0.06981 0.08016 Eigenvalues --- 0.08027 0.08027 0.08046 0.08553 0.08831 Eigenvalues --- 0.09322 0.10509 0.11582 0.14393 0.14615 Eigenvalues --- 0.14952 0.17047 0.22082 0.36422 0.36482 Eigenvalues --- 0.36484 0.36485 0.36498 0.36615 0.36697 Eigenvalues --- 0.36698 0.36700 0.36776 0.43319 0.44816 Eigenvalues --- 0.47454 0.49348 RFO step: Lambda=-1.19339967D-04 EMin= 7.81817015D-03 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.00254886 RMS(Int)= 0.00001643 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 0.00005 -0.00001 0.00082 0.00082 2.06123 R2 2.65180 -0.00074 -0.00001 -0.00090 -0.00091 2.65090 R3 2.65176 -0.00076 -0.00001 -0.00094 -0.00095 2.65081 R4 2.05504 0.00006 -0.00001 0.00077 0.00077 2.05580 R5 2.05811 -0.00014 -0.00001 0.00023 0.00022 2.05833 R6 3.84866 -0.00130 -0.00001 -0.01448 -0.01449 3.83417 R7 2.05810 -0.00014 -0.00001 0.00023 0.00022 2.05833 R8 2.05503 0.00006 -0.00001 0.00078 0.00077 2.05580 R9 3.84915 -0.00128 -0.00001 -0.01425 -0.01426 3.83489 R10 2.06042 0.00005 -0.00001 0.00082 0.00082 2.06123 R11 2.65176 -0.00076 -0.00001 -0.00094 -0.00095 2.65081 R12 2.65180 -0.00074 -0.00001 -0.00090 -0.00091 2.65090 R13 2.05503 0.00006 -0.00001 0.00078 0.00077 2.05580 R14 2.05810 -0.00014 -0.00001 0.00023 0.00022 2.05833 R15 2.05811 -0.00014 -0.00001 0.00023 0.00022 2.05833 R16 2.05504 0.00006 -0.00001 0.00077 0.00077 2.05580 A1 2.05684 0.00000 0.00000 -0.00206 -0.00209 2.05476 A2 2.05680 0.00001 0.00000 -0.00201 -0.00204 2.05476 A3 2.10587 -0.00014 0.00000 -0.00046 -0.00048 2.10538 A4 2.06993 -0.00006 0.00000 -0.00146 -0.00147 2.06846 A5 2.07770 -0.00026 0.00000 -0.00267 -0.00270 2.07500 A6 1.78851 0.00020 0.00000 0.00356 0.00356 1.79207 A7 1.97839 -0.00004 0.00000 -0.00196 -0.00198 1.97641 A8 1.68314 -0.00003 0.00000 0.00118 0.00119 1.68433 A9 1.76528 0.00045 0.00000 0.00569 0.00569 1.77097 A10 2.07776 -0.00026 0.00000 -0.00266 -0.00269 2.07507 A11 2.06993 -0.00006 0.00000 -0.00142 -0.00143 2.06850 A12 1.78835 0.00020 0.00000 0.00358 0.00357 1.79192 A13 1.97848 -0.00004 0.00000 -0.00199 -0.00200 1.97647 A14 1.76525 0.00045 0.00000 0.00569 0.00569 1.77095 A15 1.68307 -0.00004 0.00000 0.00113 0.00113 1.68421 A16 2.05680 0.00001 0.00000 -0.00201 -0.00204 2.05476 A17 2.05684 0.00000 0.00000 -0.00206 -0.00209 2.05476 A18 2.10587 -0.00014 0.00000 -0.00046 -0.00048 2.10538 A19 1.78834 0.00020 0.00000 0.00358 0.00357 1.79192 A20 1.68307 -0.00004 0.00000 0.00113 0.00113 1.68421 A21 1.76525 0.00045 0.00000 0.00569 0.00569 1.77095 A22 2.06993 -0.00006 0.00000 -0.00142 -0.00143 2.06850 A23 2.07776 -0.00026 0.00000 -0.00266 -0.00269 2.07507 A24 1.97847 -0.00004 0.00000 -0.00199 -0.00200 1.97647 A25 1.78851 0.00020 0.00000 0.00356 0.00356 1.79207 A26 1.76528 0.00045 0.00000 0.00569 0.00569 1.77097 A27 1.68314 -0.00003 0.00000 0.00118 0.00119 1.68433 A28 2.07770 -0.00026 0.00000 -0.00267 -0.00270 2.07500 A29 2.06993 -0.00006 0.00000 -0.00146 -0.00147 2.06846 A30 1.97839 -0.00004 0.00000 -0.00196 -0.00198 1.97641 D1 2.87257 -0.00004 0.00000 0.00358 0.00359 2.87616 D2 0.34184 0.00060 -0.00001 0.01487 0.01485 0.35669 D3 -1.58572 0.00003 0.00000 0.00667 0.00667 -1.57904 D4 -0.65277 -0.00040 0.00001 -0.00992 -0.00991 -0.66268 D5 3.09969 0.00024 0.00000 0.00136 0.00135 3.10104 D6 1.17213 -0.00033 0.00001 -0.00684 -0.00683 1.16530 D7 -0.34183 -0.00060 0.00001 -0.01476 -0.01475 -0.35657 D8 -2.87285 0.00004 0.00000 -0.00350 -0.00351 -2.87635 D9 1.58562 -0.00002 0.00000 -0.00655 -0.00655 1.57907 D10 -3.09968 -0.00024 0.00000 -0.00125 -0.00124 -3.10092 D11 0.65248 0.00040 -0.00001 0.01002 0.01000 0.66249 D12 -1.17223 0.00034 -0.00001 0.00697 0.00696 -1.16527 D13 -0.94730 0.00002 0.00000 0.00244 0.00244 -0.94486 D14 -3.10086 0.00005 0.00000 0.00176 0.00175 -3.09911 D15 1.16836 0.00000 0.00000 0.00224 0.00223 1.17060 D16 1.16836 0.00000 0.00000 0.00224 0.00224 1.17060 D17 -0.98520 0.00002 0.00000 0.00155 0.00154 -0.98365 D18 -2.99916 -0.00003 0.00000 0.00203 0.00203 -2.99713 D19 -3.10086 0.00005 0.00000 0.00176 0.00175 -3.09911 D20 1.02876 0.00007 0.00000 0.00107 0.00106 1.02982 D21 -0.98520 0.00002 0.00000 0.00155 0.00154 -0.98365 D22 0.94765 -0.00002 0.00000 -0.00269 -0.00269 0.94495 D23 -1.16796 0.00000 0.00000 -0.00251 -0.00251 -1.17046 D24 3.10120 -0.00005 0.00000 -0.00199 -0.00198 3.09922 D25 3.10120 -0.00005 0.00000 -0.00199 -0.00198 3.09922 D26 0.98560 -0.00002 0.00000 -0.00180 -0.00180 0.98380 D27 -1.02843 -0.00007 0.00000 -0.00128 -0.00128 -1.02970 D28 -1.16796 0.00000 0.00000 -0.00251 -0.00251 -1.17046 D29 2.99963 0.00002 0.00000 -0.00232 -0.00232 2.99731 D30 0.98560 -0.00002 0.00000 -0.00180 -0.00180 0.98380 D31 1.58562 -0.00002 0.00000 -0.00655 -0.00655 1.57907 D32 -2.87285 0.00004 0.00000 -0.00350 -0.00351 -2.87635 D33 -0.34182 -0.00060 0.00001 -0.01477 -0.01475 -0.35657 D34 -1.17223 0.00034 -0.00001 0.00697 0.00696 -1.16527 D35 0.65248 0.00040 -0.00001 0.01002 0.01000 0.66249 D36 -3.09968 -0.00024 0.00000 -0.00125 -0.00124 -3.10092 D37 -1.58572 0.00003 0.00000 0.00667 0.00667 -1.57904 D38 0.34184 0.00060 -0.00001 0.01487 0.01485 0.35669 D39 2.87257 -0.00004 0.00000 0.00358 0.00359 2.87616 D40 1.17213 -0.00033 0.00001 -0.00684 -0.00683 1.16530 D41 3.09969 0.00024 0.00000 0.00136 0.00135 3.10104 D42 -0.65277 -0.00040 0.00001 -0.00992 -0.00991 -0.66268 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.008670 0.001800 NO RMS Displacement 0.002555 0.001200 NO Predicted change in Energy=-5.970176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436039 -0.000008 -0.272504 2 1 0 -1.822404 -0.000027 -1.292541 3 6 0 -0.982280 1.218678 0.253558 4 1 0 -0.832159 1.296683 1.328208 5 1 0 -1.323373 2.147740 -0.201312 6 6 0 -0.982453 -1.218663 0.253650 7 1 0 -1.323532 -2.147757 -0.201157 8 1 0 -0.832154 -1.296575 1.328278 9 6 0 1.436039 -0.000006 0.272504 10 1 0 1.822404 -0.000024 1.292541 11 6 0 0.982455 -1.218662 -0.253650 12 1 0 0.832156 -1.296573 -1.328278 13 1 0 1.323535 -2.147755 0.201157 14 6 0 0.982278 1.218680 -0.253558 15 1 0 1.323369 2.147742 0.201312 16 1 0 0.832157 1.296684 -1.328208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090759 0.000000 3 C 1.402795 2.140438 0.000000 4 H 2.146708 3.087130 1.087885 0.000000 5 H 2.151879 2.460227 1.089223 1.817971 0.000000 6 C 1.402747 2.140397 2.437341 2.739385 3.414072 7 H 2.151877 2.460231 3.414104 3.800602 4.295497 8 H 2.146687 3.087122 2.739353 2.593257 3.800558 9 C 2.923331 3.614805 2.708101 2.817913 3.528691 10 H 3.614805 4.468476 3.229702 2.954561 4.091503 11 C 2.708244 3.229799 3.171446 3.481675 4.080716 12 H 2.817880 2.954488 3.481504 4.068396 4.216592 13 H 3.528799 4.091553 4.080735 4.216801 5.061559 14 C 2.708102 3.229702 2.028954 2.408371 2.486344 15 H 3.528691 4.091503 2.486344 2.576916 2.677190 16 H 2.817914 2.954561 2.408371 3.134725 2.576917 6 7 8 9 10 6 C 0.000000 7 H 1.089220 0.000000 8 H 1.087881 1.818004 0.000000 9 C 2.708244 3.528799 2.817880 0.000000 10 H 3.229798 4.091553 2.954488 1.090759 0.000000 11 C 2.029339 2.486674 2.408604 1.402747 2.140397 12 H 2.408604 2.577189 3.134840 2.146687 3.087122 13 H 2.486674 2.677465 2.577189 2.151877 2.460231 14 C 3.171446 4.080735 3.481504 1.402795 2.140438 15 H 4.080715 5.061559 4.216592 2.151879 2.460227 16 H 3.481675 4.216802 4.068396 2.146708 3.087130 11 12 13 14 15 11 C 0.000000 12 H 1.087881 0.000000 13 H 1.089220 1.818004 0.000000 14 C 2.437341 2.739353 3.414104 0.000000 15 H 3.414072 3.800558 4.295497 1.089223 0.000000 16 H 2.739385 2.593257 3.800602 1.087885 1.817971 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 -1.436419 -0.000012 -0.270493 2 1 0 -1.824213 -0.000031 -1.289988 3 6 0 -0.981922 1.218674 0.254933 4 1 0 -0.830297 1.296679 1.329372 5 1 0 -1.323651 2.147736 -0.199459 6 6 0 -0.982098 -1.218668 0.255026 7 1 0 -1.323815 -2.147761 -0.199304 8 1 0 -0.830295 -1.296579 1.329442 9 6 0 1.436419 -0.000013 0.270493 10 1 0 1.824212 -0.000032 1.289988 11 6 0 0.982097 -1.218668 -0.255026 12 1 0 0.830294 -1.296579 -1.329442 13 1 0 1.323813 -2.147762 0.199304 14 6 0 0.981923 1.218673 -0.254933 15 1 0 1.323652 2.147735 0.199459 16 1 0 0.830298 1.296678 -1.329372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059486 3.9521614 2.4176456 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 229.3981466278 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= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000383 0.000000 Ang= -0.04 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) = -234.556733171 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.001189240 -0.000020024 0.000144798 2 1 0.000265921 0.000000385 0.000052418 3 6 0.002309137 0.000234877 -0.000623257 4 1 -0.000292601 0.000067022 -0.000065467 5 1 -0.000287996 -0.000142798 0.000241515 6 6 0.002259658 -0.000212883 -0.000623649 7 1 -0.000284708 0.000142592 0.000239443 8 1 -0.000285702 -0.000069167 -0.000067449 9 6 0.001189286 -0.000020023 -0.000144811 10 1 -0.000265920 0.000000378 -0.000052401 11 6 -0.002259724 -0.000212899 0.000623642 12 1 0.000285715 -0.000069160 0.000067444 13 1 0.000284739 0.000142586 -0.000239433 14 6 -0.002309185 0.000234885 0.000623246 15 1 0.000288015 -0.000142790 -0.000241516 16 1 0.000292604 0.000067018 0.000065477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309185 RMS 0.000745297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311553 RMS 0.000238645 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.85D-05 DEPred=-5.97D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 7.3790D-01 1.4834D-01 Trust test= 1.65D+00 RLast= 4.94D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01229 0.01644 0.02310 0.03075 Eigenvalues --- 0.03462 0.04375 0.05828 0.05883 0.05890 Eigenvalues --- 0.06220 0.06693 0.06974 0.07000 0.07418 Eigenvalues --- 0.08020 0.08032 0.08052 0.08200 0.09321 Eigenvalues --- 0.09352 0.10513 0.11619 0.14550 0.14811 Eigenvalues --- 0.14888 0.17072 0.22088 0.36482 0.36484 Eigenvalues --- 0.36485 0.36498 0.36526 0.36611 0.36697 Eigenvalues --- 0.36698 0.36700 0.37576 0.43325 0.44816 Eigenvalues --- 0.47454 0.55424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.26231401D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82722 -1.82722 Iteration 1 RMS(Cart)= 0.00772913 RMS(Int)= 0.00010997 Iteration 2 RMS(Cart)= 0.00007355 RMS(Int)= 0.00009025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06123 -0.00014 0.00149 -0.00030 0.00119 2.06242 R2 2.65090 0.00026 -0.00165 0.00383 0.00218 2.65308 R3 2.65081 0.00023 -0.00173 0.00373 0.00200 2.65281 R4 2.05580 -0.00011 0.00140 -0.00014 0.00126 2.05707 R5 2.05833 -0.00013 0.00040 0.00016 0.00056 2.05890 R6 3.83417 -0.00131 -0.02647 -0.02850 -0.05497 3.77919 R7 2.05833 -0.00013 0.00041 0.00016 0.00057 2.05889 R8 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05706 R9 3.83489 -0.00129 -0.02605 -0.02785 -0.05390 3.78099 R10 2.06123 -0.00014 0.00149 -0.00030 0.00119 2.06242 R11 2.65081 0.00023 -0.00173 0.00373 0.00200 2.65281 R12 2.65090 0.00026 -0.00165 0.00383 0.00218 2.65308 R13 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05706 R14 2.05833 -0.00013 0.00041 0.00016 0.00057 2.05889 R15 2.05833 -0.00013 0.00040 0.00016 0.00056 2.05890 R16 2.05580 -0.00011 0.00140 -0.00014 0.00126 2.05707 A1 2.05476 0.00000 -0.00381 -0.00053 -0.00454 2.05021 A2 2.05476 0.00000 -0.00372 -0.00054 -0.00446 2.05030 A3 2.10538 -0.00006 -0.00088 -0.00078 -0.00182 2.10357 A4 2.06846 -0.00006 -0.00268 -0.00161 -0.00442 2.06404 A5 2.07500 -0.00011 -0.00493 -0.00104 -0.00619 2.06880 A6 1.79207 0.00008 0.00650 0.00193 0.00842 1.80049 A7 1.97641 -0.00007 -0.00361 -0.00312 -0.00692 1.96949 A8 1.68433 0.00012 0.00217 0.00457 0.00677 1.69109 A9 1.77097 0.00022 0.01040 0.00326 0.01369 1.78466 A10 2.07507 -0.00011 -0.00491 -0.00100 -0.00613 2.06894 A11 2.06850 -0.00005 -0.00261 -0.00154 -0.00428 2.06422 A12 1.79192 0.00007 0.00653 0.00184 0.00836 1.80027 A13 1.97647 -0.00007 -0.00366 -0.00307 -0.00691 1.96956 A14 1.77095 0.00022 0.01040 0.00323 0.01367 1.78462 A15 1.68421 0.00011 0.00207 0.00441 0.00651 1.69071 A16 2.05476 0.00000 -0.00372 -0.00054 -0.00446 2.05030 A17 2.05476 0.00000 -0.00381 -0.00053 -0.00454 2.05021 A18 2.10538 -0.00006 -0.00088 -0.00078 -0.00182 2.10357 A19 1.79192 0.00007 0.00653 0.00184 0.00836 1.80027 A20 1.68421 0.00011 0.00207 0.00441 0.00651 1.69072 A21 1.77095 0.00022 0.01040 0.00323 0.01367 1.78462 A22 2.06850 -0.00005 -0.00261 -0.00154 -0.00428 2.06422 A23 2.07507 -0.00011 -0.00491 -0.00100 -0.00613 2.06894 A24 1.97647 -0.00007 -0.00366 -0.00307 -0.00691 1.96956 A25 1.79207 0.00008 0.00650 0.00193 0.00842 1.80049 A26 1.77097 0.00022 0.01040 0.00326 0.01369 1.78466 A27 1.68433 0.00012 0.00217 0.00457 0.00677 1.69109 A28 2.07500 -0.00011 -0.00493 -0.00104 -0.00619 2.06880 A29 2.06846 -0.00006 -0.00268 -0.00161 -0.00442 2.06404 A30 1.97641 -0.00007 -0.00361 -0.00312 -0.00692 1.96949 D1 2.87616 -0.00012 0.00656 -0.00416 0.00244 2.87860 D2 0.35669 0.00031 0.02714 0.00675 0.03379 0.39049 D3 -1.57904 0.00004 0.01219 0.00191 0.01410 -1.56495 D4 -0.66268 -0.00028 -0.01811 -0.00940 -0.02745 -0.69013 D5 3.10104 0.00015 0.00247 0.00151 0.00391 3.10495 D6 1.16530 -0.00012 -0.01248 -0.00333 -0.01579 1.14951 D7 -0.35657 -0.00030 -0.02695 -0.00655 -0.03341 -0.38999 D8 -2.87635 0.00012 -0.00641 0.00406 -0.00239 -2.87875 D9 1.57907 -0.00004 -0.01196 -0.00179 -0.01375 1.56532 D10 -3.10092 -0.00015 -0.00226 -0.00131 -0.00351 -3.10442 D11 0.66249 0.00028 0.01828 0.00930 0.02751 0.69000 D12 -1.16527 0.00012 0.01272 0.00345 0.01615 -1.14912 D13 -0.94486 0.00000 0.00447 0.00073 0.00523 -0.93962 D14 -3.09911 0.00001 0.00320 -0.00020 0.00300 -3.09611 D15 1.17060 0.00000 0.00408 0.00106 0.00516 1.17576 D16 1.17060 0.00000 0.00408 0.00106 0.00516 1.17576 D17 -0.98365 0.00000 0.00282 0.00013 0.00292 -0.98073 D18 -2.99713 0.00000 0.00370 0.00139 0.00509 -2.99205 D19 -3.09911 0.00001 0.00320 -0.00020 0.00300 -3.09611 D20 1.02982 0.00001 0.00194 -0.00113 0.00076 1.03058 D21 -0.98365 0.00000 0.00282 0.00013 0.00292 -0.98073 D22 0.94495 0.00000 -0.00492 -0.00085 -0.00580 0.93915 D23 -1.17046 0.00000 -0.00458 -0.00117 -0.00577 -1.17623 D24 3.09922 0.00000 -0.00363 0.00008 -0.00353 3.09568 D25 3.09922 0.00000 -0.00363 0.00008 -0.00353 3.09568 D26 0.98380 -0.00001 -0.00329 -0.00024 -0.00350 0.98030 D27 -1.02970 -0.00001 -0.00233 0.00101 -0.00126 -1.03097 D28 -1.17046 0.00000 -0.00458 -0.00117 -0.00577 -1.17623 D29 2.99731 0.00000 -0.00424 -0.00150 -0.00573 2.99157 D30 0.98380 -0.00001 -0.00329 -0.00024 -0.00350 0.98030 D31 1.57907 -0.00004 -0.01196 -0.00179 -0.01375 1.56532 D32 -2.87635 0.00012 -0.00640 0.00406 -0.00239 -2.87875 D33 -0.35657 -0.00030 -0.02695 -0.00655 -0.03342 -0.38999 D34 -1.16527 0.00012 0.01272 0.00345 0.01615 -1.14912 D35 0.66249 0.00028 0.01828 0.00930 0.02752 0.69000 D36 -3.10092 -0.00015 -0.00226 -0.00131 -0.00351 -3.10442 D37 -1.57904 0.00004 0.01219 0.00191 0.01410 -1.56495 D38 0.35669 0.00031 0.02714 0.00675 0.03380 0.39049 D39 2.87616 -0.00012 0.00656 -0.00416 0.00244 2.87860 D40 1.16530 -0.00012 -0.01248 -0.00333 -0.01579 1.14951 D41 3.10104 0.00015 0.00247 0.00151 0.00391 3.10495 D42 -0.66268 -0.00028 -0.01811 -0.00940 -0.02745 -0.69013 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.026610 0.001800 NO RMS Displacement 0.007745 0.001200 NO Predicted change in Energy=-1.242660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432384 0.000042 -0.269453 2 1 0 -1.809428 0.000189 -1.293641 3 6 0 -0.968199 1.219000 0.249915 4 1 0 -0.825343 1.299732 1.326029 5 1 0 -1.323226 2.145448 -0.200313 6 6 0 -0.968718 -1.218999 0.249799 7 1 0 -1.323641 -2.145353 -0.200702 8 1 0 -0.825721 -1.299988 1.325870 9 6 0 1.432384 0.000044 0.269453 10 1 0 1.809428 0.000191 1.293641 11 6 0 0.968720 -1.218997 -0.249799 12 1 0 0.825723 -1.299987 -1.325871 13 1 0 1.323644 -2.145351 0.200702 14 6 0 0.968196 1.219002 -0.249915 15 1 0 1.323223 2.145450 0.200313 16 1 0 0.825340 1.299733 -1.326029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091387 0.000000 3 C 1.403948 2.139097 0.000000 4 H 2.145520 3.085436 1.088553 0.000000 5 H 2.149293 2.456399 1.089520 1.814620 0.000000 6 C 1.403805 2.139023 2.437999 2.742778 3.412884 7 H 2.149249 2.456391 3.412956 3.801029 4.290801 8 H 2.145501 3.085447 2.742860 2.599720 3.801023 9 C 2.915015 3.598974 2.692403 2.811205 3.523751 10 H 3.598974 4.448613 3.207814 2.938005 4.080141 11 C 2.692906 3.208446 3.153601 3.470719 4.071235 12 H 2.811608 2.938625 3.470814 4.064127 4.213773 13 H 3.524124 4.080753 4.071096 4.213443 5.057439 14 C 2.692402 3.207814 1.999864 2.388912 2.472121 15 H 3.523751 4.080141 2.472121 2.568815 2.676601 16 H 2.811204 2.938004 2.388912 3.123807 2.568815 6 7 8 9 10 6 C 0.000000 7 H 1.089520 0.000000 8 H 1.088548 1.814660 0.000000 9 C 2.692906 3.524124 2.811608 0.000000 10 H 3.208447 4.080753 2.938625 1.091387 0.000000 11 C 2.000816 2.472946 2.389417 1.403805 2.139023 12 H 2.389417 2.569127 3.123939 2.145501 3.085447 13 H 2.472947 2.677545 2.569127 2.149249 2.456390 14 C 3.153601 4.071096 3.470814 1.403948 2.139097 15 H 4.071236 5.057439 4.213773 2.149293 2.456399 16 H 3.470719 4.213443 4.064127 2.145520 3.085436 11 12 13 14 15 11 C 0.000000 12 H 1.088548 0.000000 13 H 1.089520 1.814660 0.000000 14 C 2.437999 2.742860 3.412956 0.000000 15 H 3.412884 3.801023 4.290801 1.089520 0.000000 16 H 2.742778 2.599720 3.801029 1.088553 1.814620 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 -1.433380 0.000029 -0.264102 2 1 0 -1.814246 0.000176 -1.286876 3 6 0 -0.967258 1.218987 0.253528 4 1 0 -0.820385 1.299719 1.329102 5 1 0 -1.323964 2.145435 -0.195371 6 6 0 -0.967779 -1.219012 0.253415 7 1 0 -1.324382 -2.145366 -0.195758 8 1 0 -0.820765 -1.300001 1.328944 9 6 0 1.433380 0.000030 0.264102 10 1 0 1.814246 0.000177 1.286876 11 6 0 0.967780 -1.219011 -0.253415 12 1 0 0.820766 -1.300000 -1.328944 13 1 0 1.324384 -2.145365 0.195758 14 6 0 0.967257 1.218988 -0.253528 15 1 0 1.323962 2.145436 0.195370 16 1 0 0.820384 1.299719 -1.329102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105205 4.0099750 2.4370761 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 230.0195107408 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= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001367 0.000000 Ang= -0.16 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) = -234.556886985 A.U. after 11 cycles NFock= 11 Conv=0.12D-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 -0.000711219 -0.000032457 -0.001786074 2 1 -0.000337138 -0.000002627 0.000551755 3 6 0.001523295 0.000692169 0.001029802 4 1 -0.000472469 0.000015174 -0.000167788 5 1 0.000268958 -0.000010898 -0.000053710 6 6 0.001396856 -0.000665192 0.001041785 7 1 0.000278635 0.000013524 -0.000058519 8 1 -0.000452597 -0.000009694 -0.000174740 9 6 0.000711051 -0.000032422 0.001786030 10 1 0.000337154 -0.000002616 -0.000551728 11 6 -0.001396680 -0.000665070 -0.001041745 12 1 0.000452553 -0.000009727 0.000174732 13 1 -0.000278688 0.000013477 0.000058499 14 6 -0.001523199 0.000692014 -0.001029864 15 1 -0.000268969 -0.000010860 0.000053731 16 1 0.000472455 0.000015204 0.000167834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786074 RMS 0.000709958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011958 RMS 0.000289086 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-04 DEPred=-1.24D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 7.3790D-01 3.9581D-01 Trust test= 1.24D+00 RLast= 1.32D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00957 0.01618 0.02320 0.02957 Eigenvalues --- 0.03471 0.04327 0.05826 0.05834 0.05839 Eigenvalues --- 0.06267 0.06702 0.06956 0.07070 0.07365 Eigenvalues --- 0.08028 0.08046 0.08066 0.08252 0.09424 Eigenvalues --- 0.10273 0.10528 0.11711 0.14405 0.14741 Eigenvalues --- 0.14980 0.17123 0.22098 0.36482 0.36484 Eigenvalues --- 0.36485 0.36498 0.36538 0.36614 0.36697 Eigenvalues --- 0.36698 0.36700 0.37858 0.43314 0.44802 Eigenvalues --- 0.47454 0.58661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70574076D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65104 -1.54398 0.89293 Iteration 1 RMS(Cart)= 0.00407733 RMS(Int)= 0.00003343 Iteration 2 RMS(Cart)= 0.00002703 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06242 -0.00040 0.00005 -0.00041 -0.00037 2.06205 R2 2.65308 0.00101 0.00223 0.00101 0.00323 2.65631 R3 2.65281 0.00097 0.00215 0.00086 0.00301 2.65582 R4 2.05707 -0.00023 0.00014 0.00017 0.00031 2.05737 R5 2.05890 -0.00007 0.00017 0.00018 0.00035 2.05925 R6 3.77919 -0.00071 -0.02285 -0.01111 -0.03397 3.74523 R7 2.05889 -0.00008 0.00017 0.00017 0.00034 2.05924 R8 2.05706 -0.00023 0.00013 0.00016 0.00029 2.05735 R9 3.78099 -0.00064 -0.02236 -0.01005 -0.03241 3.74859 R10 2.06242 -0.00040 0.00005 -0.00041 -0.00037 2.06205 R11 2.65281 0.00097 0.00215 0.00086 0.00301 2.65582 R12 2.65308 0.00101 0.00223 0.00101 0.00323 2.65631 R13 2.05706 -0.00023 0.00013 0.00016 0.00029 2.05735 R14 2.05889 -0.00008 0.00017 0.00017 0.00034 2.05924 R15 2.05890 -0.00007 0.00017 0.00018 0.00035 2.05925 R16 2.05707 -0.00023 0.00014 0.00017 0.00031 2.05737 A1 2.05021 0.00012 -0.00110 0.00170 0.00066 2.05087 A2 2.05030 0.00011 -0.00109 0.00170 0.00066 2.05096 A3 2.10357 -0.00022 -0.00075 -0.00455 -0.00532 2.09825 A4 2.06404 0.00001 -0.00157 -0.00151 -0.00315 2.06089 A5 2.06880 -0.00003 -0.00162 -0.00191 -0.00353 2.06527 A6 1.80049 -0.00001 0.00231 0.00289 0.00523 1.80571 A7 1.96949 -0.00004 -0.00274 -0.00113 -0.00391 1.96558 A8 1.69109 0.00032 0.00335 0.00461 0.00796 1.69905 A9 1.78466 -0.00021 0.00383 -0.00010 0.00372 1.78837 A10 2.06894 -0.00003 -0.00159 -0.00182 -0.00340 2.06554 A11 2.06422 0.00002 -0.00151 -0.00143 -0.00300 2.06122 A12 1.80027 -0.00002 0.00225 0.00271 0.00499 1.80526 A13 1.96956 -0.00003 -0.00271 -0.00103 -0.00378 1.96578 A14 1.78462 -0.00021 0.00382 -0.00015 0.00366 1.78828 A15 1.69071 0.00031 0.00323 0.00440 0.00762 1.69834 A16 2.05030 0.00011 -0.00109 0.00170 0.00066 2.05096 A17 2.05021 0.00012 -0.00110 0.00170 0.00066 2.05087 A18 2.10357 -0.00022 -0.00075 -0.00455 -0.00531 2.09825 A19 1.80027 -0.00002 0.00225 0.00271 0.00499 1.80526 A20 1.69072 0.00031 0.00323 0.00440 0.00762 1.69834 A21 1.78462 -0.00021 0.00382 -0.00015 0.00366 1.78828 A22 2.06422 0.00002 -0.00151 -0.00143 -0.00300 2.06122 A23 2.06894 -0.00003 -0.00159 -0.00182 -0.00340 2.06554 A24 1.96956 -0.00003 -0.00271 -0.00103 -0.00378 1.96578 A25 1.80049 -0.00001 0.00231 0.00289 0.00523 1.80571 A26 1.78466 -0.00021 0.00383 -0.00010 0.00372 1.78837 A27 1.69109 0.00032 0.00335 0.00461 0.00796 1.69905 A28 2.06880 -0.00003 -0.00162 -0.00191 -0.00353 2.06527 A29 2.06404 0.00001 -0.00157 -0.00151 -0.00315 2.06089 A30 1.96949 -0.00004 -0.00274 -0.00113 -0.00391 1.96558 D1 2.87860 -0.00031 -0.00161 -0.00752 -0.00912 2.86948 D2 0.39049 -0.00020 0.00874 0.00017 0.00891 0.39940 D3 -1.56495 0.00007 0.00322 -0.00077 0.00245 -1.56250 D4 -0.69013 -0.00024 -0.00902 -0.00999 -0.01899 -0.70912 D5 3.10495 -0.00014 0.00134 -0.00230 -0.00096 3.10398 D6 1.14951 0.00014 -0.00418 -0.00324 -0.00742 1.14209 D7 -0.38999 0.00022 -0.00859 0.00008 -0.00850 -0.39849 D8 -2.87875 0.00030 0.00157 0.00730 0.00886 -2.86988 D9 1.56532 -0.00006 -0.00311 0.00089 -0.00222 1.56310 D10 -3.10442 0.00015 -0.00118 0.00255 0.00137 -3.10306 D11 0.69000 0.00023 0.00898 0.00977 0.01873 0.70873 D12 -1.14912 -0.00013 0.00430 0.00336 0.00765 -1.14147 D13 -0.93962 -0.00025 0.00123 -0.00255 -0.00133 -0.94095 D14 -3.09611 -0.00013 0.00039 -0.00159 -0.00120 -3.09731 D15 1.17576 -0.00014 0.00136 -0.00175 -0.00038 1.17538 D16 1.17576 -0.00014 0.00136 -0.00175 -0.00038 1.17538 D17 -0.98073 -0.00001 0.00052 -0.00078 -0.00024 -0.98097 D18 -2.99205 -0.00002 0.00150 -0.00094 0.00058 -2.99147 D19 -3.09611 -0.00013 0.00039 -0.00159 -0.00120 -3.09731 D20 1.03058 -0.00001 -0.00045 -0.00063 -0.00106 1.02952 D21 -0.98073 -0.00001 0.00052 -0.00078 -0.00024 -0.98097 D22 0.93915 0.00026 -0.00137 0.00253 0.00116 0.94031 D23 -1.17623 0.00014 -0.00152 0.00176 0.00024 -1.17599 D24 3.09568 0.00013 -0.00053 0.00158 0.00104 3.09672 D25 3.09568 0.00013 -0.00053 0.00158 0.00104 3.09672 D26 0.98030 0.00001 -0.00067 0.00081 0.00012 0.98042 D27 -1.03097 0.00001 0.00032 0.00062 0.00092 -1.03005 D28 -1.17623 0.00014 -0.00152 0.00176 0.00024 -1.17599 D29 2.99157 0.00002 -0.00166 0.00100 -0.00068 2.99089 D30 0.98030 0.00001 -0.00067 0.00081 0.00012 0.98042 D31 1.56532 -0.00006 -0.00311 0.00089 -0.00222 1.56310 D32 -2.87875 0.00030 0.00157 0.00730 0.00886 -2.86988 D33 -0.38999 0.00022 -0.00859 0.00008 -0.00850 -0.39849 D34 -1.14912 -0.00013 0.00430 0.00336 0.00765 -1.14147 D35 0.69000 0.00023 0.00898 0.00977 0.01873 0.70874 D36 -3.10442 0.00015 -0.00118 0.00255 0.00137 -3.10306 D37 -1.56495 0.00007 0.00322 -0.00077 0.00245 -1.56250 D38 0.39049 -0.00020 0.00874 0.00017 0.00891 0.39940 D39 2.87860 -0.00031 -0.00161 -0.00752 -0.00912 2.86948 D40 1.14951 0.00014 -0.00418 -0.00324 -0.00742 1.14209 D41 3.10495 -0.00014 0.00134 -0.00230 -0.00096 3.10398 D42 -0.69013 -0.00024 -0.00902 -0.00999 -0.01899 -0.70912 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.016697 0.001800 NO RMS Displacement 0.004079 0.001200 NO Predicted change in Energy=-3.170395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431326 0.000050 -0.269815 2 1 0 -1.809246 0.000233 -1.293474 3 6 0 -0.959363 1.218575 0.248188 4 1 0 -0.824500 1.299549 1.325479 5 1 0 -1.318295 2.144705 -0.200045 6 6 0 -0.960304 -1.218581 0.248089 7 1 0 -1.319045 -2.144590 -0.200534 8 1 0 -0.825041 -1.299870 1.325292 9 6 0 1.431326 0.000052 0.269815 10 1 0 1.809246 0.000236 1.293473 11 6 0 0.960305 -1.218579 -0.248089 12 1 0 0.825042 -1.299869 -1.325292 13 1 0 1.319049 -2.144587 0.200534 14 6 0 0.959360 1.218576 -0.248187 15 1 0 1.318292 2.144707 0.200045 16 1 0 0.824497 1.299550 -1.325479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091192 0.000000 3 C 1.405660 2.140882 0.000000 4 H 2.145204 3.084941 1.088716 0.000000 5 H 2.148765 2.456701 1.089708 1.812552 0.000000 6 C 1.405400 2.140707 2.437156 2.742296 3.411843 7 H 2.148694 2.456640 3.411978 3.799392 4.289295 8 H 2.145167 3.084941 2.742400 2.599419 3.799349 9 C 2.913071 3.597941 2.683404 2.809247 3.518625 10 H 3.597941 4.448121 3.200339 2.936981 4.075642 11 C 2.684293 3.201366 3.141836 3.464479 4.062759 12 H 2.809808 2.937814 3.464462 4.062579 4.210127 13 H 3.519270 4.076584 4.062547 4.209795 5.051146 14 C 2.683404 3.200338 1.981890 2.380156 2.459217 15 H 3.518625 4.075642 2.459217 2.563680 2.666770 16 H 2.809247 2.936980 2.380156 3.121982 2.563679 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 H 1.088701 1.812660 0.000000 9 C 2.684294 3.519270 2.809808 0.000000 10 H 3.201367 4.076584 2.937815 1.091192 0.000000 11 C 1.983666 2.460731 2.381091 1.405400 2.140707 12 H 2.381091 2.564322 3.122237 2.145167 3.084941 13 H 2.460731 2.668407 2.564322 2.148694 2.456639 14 C 3.141836 4.062547 3.464462 1.405660 2.140882 15 H 4.062759 5.051146 4.210127 2.148765 2.456702 16 H 3.464479 4.209795 4.062579 2.145204 3.084941 11 12 13 14 15 11 C 0.000000 12 H 1.088701 0.000000 13 H 1.089702 1.812660 0.000000 14 C 2.437156 2.742400 3.411978 0.000000 15 H 3.411843 3.799349 4.289295 1.089708 0.000000 16 H 2.742296 2.599419 3.799392 1.088716 1.812552 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 -1.432827 0.000037 -0.261729 2 1 0 -1.816521 0.000220 -1.283237 3 6 0 -0.957946 1.218561 0.253601 4 1 0 -0.817002 1.299536 1.330114 5 1 0 -1.319403 2.144692 -0.192597 6 6 0 -0.958888 -1.218594 0.253508 7 1 0 -1.320157 -2.144603 -0.193082 8 1 0 -0.817544 -1.299883 1.329929 9 6 0 1.432827 0.000038 0.261728 10 1 0 1.816521 0.000222 1.283236 11 6 0 0.958889 -1.218593 -0.253508 12 1 0 0.817546 -1.299882 -1.329929 13 1 0 1.320160 -2.144601 0.193082 14 6 0 0.957944 1.218562 -0.253601 15 1 0 1.319401 2.144694 0.192597 16 1 0 0.817000 1.299536 -1.330114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147183 4.0411356 2.4488321 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 230.3516885996 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000968 0.000000 Ang= -0.11 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) = -234.556951287 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000100906 -0.000071324 -0.001361417 2 1 -0.000296977 -0.000001136 0.000452399 3 6 0.000769278 0.000615435 0.000862453 4 1 -0.000264722 -0.000008498 -0.000141043 5 1 0.000300308 0.000056700 -0.000094066 6 6 0.000536150 -0.000550772 0.000879009 7 1 0.000317298 -0.000054228 -0.000101399 8 1 -0.000230871 0.000013822 -0.000151698 9 6 0.000100763 -0.000071317 0.001361382 10 1 0.000296991 -0.000001126 -0.000452384 11 6 -0.000535995 -0.000550664 -0.000878978 12 1 0.000230837 0.000013800 0.000151695 13 1 -0.000317350 -0.000054257 0.000101387 14 6 -0.000769190 0.000615324 -0.000862498 15 1 -0.000300326 0.000056721 0.000094084 16 1 0.000264714 -0.000008479 0.000141074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361417 RMS 0.000483985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819270 RMS 0.000220564 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.43D-05 DEPred=-3.17D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 7.3790D-01 2.1561D-01 Trust test= 2.03D+00 RLast= 7.19D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00789 0.00826 0.01623 0.02323 0.02524 Eigenvalues --- 0.03477 0.04303 0.05787 0.05819 0.05824 Eigenvalues --- 0.06281 0.06699 0.06934 0.07118 0.07155 Eigenvalues --- 0.08042 0.08062 0.08076 0.08253 0.08750 Eigenvalues --- 0.09458 0.10540 0.11762 0.14342 0.14680 Eigenvalues --- 0.15256 0.17117 0.22099 0.36482 0.36484 Eigenvalues --- 0.36485 0.36498 0.36528 0.36593 0.36697 Eigenvalues --- 0.36698 0.36700 0.36960 0.43313 0.44783 Eigenvalues --- 0.47454 0.53921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.11046877D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02832 -0.93607 -1.03716 0.94491 Iteration 1 RMS(Cart)= 0.00469515 RMS(Int)= 0.00006245 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00005997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 -0.00032 -0.00104 -0.00022 -0.00126 2.06079 R2 2.65631 0.00082 0.00438 -0.00044 0.00394 2.66025 R3 2.65582 0.00074 0.00418 -0.00074 0.00344 2.65926 R4 2.05737 -0.00017 -0.00029 0.00010 -0.00020 2.05718 R5 2.05925 -0.00001 0.00021 0.00014 0.00035 2.05960 R6 3.74523 -0.00052 -0.02631 -0.00348 -0.02979 3.71544 R7 2.05924 -0.00002 0.00020 0.00013 0.00033 2.05956 R8 2.05735 -0.00018 -0.00031 0.00007 -0.00024 2.05711 R9 3.74859 -0.00039 -0.02483 -0.00142 -0.02625 3.72234 R10 2.06205 -0.00032 -0.00104 -0.00022 -0.00126 2.06079 R11 2.65582 0.00074 0.00418 -0.00074 0.00344 2.65926 R12 2.65631 0.00082 0.00438 -0.00044 0.00394 2.66025 R13 2.05735 -0.00018 -0.00031 0.00007 -0.00024 2.05711 R14 2.05924 -0.00002 0.00020 0.00013 0.00033 2.05956 R15 2.05925 -0.00001 0.00021 0.00014 0.00035 2.05960 R16 2.05737 -0.00017 -0.00029 0.00010 -0.00020 2.05718 A1 2.05087 0.00005 0.00223 -0.00014 0.00226 2.05313 A2 2.05096 0.00005 0.00219 -0.00010 0.00227 2.05323 A3 2.09825 -0.00005 -0.00518 0.00029 -0.00481 2.09344 A4 2.06089 -0.00001 -0.00226 -0.00025 -0.00252 2.05838 A5 2.06527 0.00007 -0.00166 0.00014 -0.00137 2.06390 A6 1.80571 -0.00006 0.00279 0.00036 0.00318 1.80889 A7 1.96558 -0.00002 -0.00279 0.00035 -0.00235 1.96323 A8 1.69905 0.00022 0.00769 0.00006 0.00773 1.70678 A9 1.78837 -0.00024 -0.00029 -0.00083 -0.00115 1.78722 A10 2.06554 0.00007 -0.00152 0.00032 -0.00105 2.06448 A11 2.06122 0.00001 -0.00213 -0.00008 -0.00220 2.05902 A12 1.80526 -0.00007 0.00252 0.00002 0.00258 1.80784 A13 1.96578 -0.00001 -0.00263 0.00051 -0.00203 1.96376 A14 1.78828 -0.00023 -0.00036 -0.00089 -0.00129 1.78699 A15 1.69834 0.00020 0.00737 -0.00033 0.00702 1.70536 A16 2.05096 0.00005 0.00219 -0.00010 0.00227 2.05323 A17 2.05087 0.00005 0.00223 -0.00014 0.00226 2.05313 A18 2.09825 -0.00005 -0.00518 0.00029 -0.00481 2.09344 A19 1.80526 -0.00007 0.00252 0.00002 0.00258 1.80784 A20 1.69834 0.00020 0.00737 -0.00033 0.00702 1.70536 A21 1.78828 -0.00023 -0.00036 -0.00089 -0.00129 1.78699 A22 2.06122 0.00001 -0.00213 -0.00008 -0.00220 2.05902 A23 2.06554 0.00007 -0.00152 0.00032 -0.00105 2.06448 A24 1.96578 -0.00001 -0.00263 0.00051 -0.00203 1.96376 A25 1.80571 -0.00006 0.00279 0.00036 0.00318 1.80889 A26 1.78837 -0.00024 -0.00029 -0.00083 -0.00115 1.78722 A27 1.69905 0.00022 0.00769 0.00006 0.00773 1.70678 A28 2.06527 0.00007 -0.00166 0.00014 -0.00137 2.06390 A29 2.06089 -0.00001 -0.00226 -0.00025 -0.00252 2.05838 A30 1.96558 -0.00002 -0.00279 0.00035 -0.00235 1.96323 D1 2.86948 -0.00019 -0.01254 -0.00069 -0.01325 2.85623 D2 0.39940 -0.00025 -0.00176 -0.00119 -0.00289 0.39651 D3 -1.56250 0.00004 -0.00249 -0.00048 -0.00297 -1.56547 D4 -0.70912 -0.00007 -0.01270 -0.00061 -0.01333 -0.72245 D5 3.10398 -0.00013 -0.00191 -0.00111 -0.00297 3.10101 D6 1.14209 0.00016 -0.00264 -0.00041 -0.00306 1.13903 D7 -0.39849 0.00027 0.00211 0.00167 0.00372 -0.39477 D8 -2.86988 0.00017 0.01221 0.00032 0.01255 -2.85734 D9 1.56310 -0.00003 0.00264 0.00074 0.00338 1.56648 D10 -3.10306 0.00015 0.00225 0.00160 0.00380 -3.09926 D11 0.70873 0.00005 0.01235 0.00026 0.01263 0.72136 D12 -1.14147 -0.00014 0.00278 0.00067 0.00346 -1.13800 D13 -0.94095 -0.00011 -0.00319 0.00044 -0.00279 -0.94374 D14 -3.09731 -0.00007 -0.00261 0.00049 -0.00211 -3.09942 D15 1.17538 -0.00006 -0.00202 0.00030 -0.00172 1.17366 D16 1.17538 -0.00006 -0.00202 0.00030 -0.00172 1.17366 D17 -0.98097 -0.00002 -0.00144 0.00035 -0.00104 -0.98202 D18 -2.99147 -0.00001 -0.00085 0.00017 -0.00065 -2.99212 D19 -3.09731 -0.00007 -0.00261 0.00049 -0.00211 -3.09942 D20 1.02952 -0.00002 -0.00203 0.00054 -0.00144 1.02808 D21 -0.98097 -0.00002 -0.00144 0.00035 -0.00104 -0.98202 D22 0.94031 0.00012 0.00320 -0.00057 0.00266 0.94297 D23 -1.17599 0.00007 0.00208 -0.00037 0.00171 -1.17428 D24 3.09672 0.00008 0.00262 -0.00059 0.00203 3.09875 D25 3.09672 0.00008 0.00262 -0.00058 0.00203 3.09875 D26 0.98042 0.00002 0.00150 -0.00039 0.00108 0.98150 D27 -1.03005 0.00003 0.00204 -0.00060 0.00139 -1.02866 D28 -1.17599 0.00007 0.00208 -0.00037 0.00171 -1.17428 D29 2.99089 0.00001 0.00097 -0.00018 0.00076 2.99166 D30 0.98042 0.00002 0.00150 -0.00039 0.00108 0.98150 D31 1.56310 -0.00003 0.00264 0.00074 0.00338 1.56648 D32 -2.86988 0.00017 0.01220 0.00032 0.01255 -2.85734 D33 -0.39849 0.00027 0.00211 0.00167 0.00372 -0.39477 D34 -1.14147 -0.00014 0.00278 0.00067 0.00346 -1.13800 D35 0.70874 0.00005 0.01235 0.00026 0.01263 0.72136 D36 -3.10306 0.00015 0.00225 0.00160 0.00380 -3.09926 D37 -1.56250 0.00004 -0.00249 -0.00048 -0.00297 -1.56547 D38 0.39940 -0.00025 -0.00176 -0.00119 -0.00289 0.39651 D39 2.86948 -0.00019 -0.01254 -0.00069 -0.01325 2.85623 D40 1.14209 0.00016 -0.00264 -0.00041 -0.00305 1.13903 D41 3.10398 -0.00013 -0.00191 -0.00111 -0.00297 3.10101 D42 -0.70912 -0.00007 -0.01269 -0.00061 -0.01333 -0.72245 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016465 0.001800 NO RMS Displacement 0.004696 0.001200 NO Predicted change in Energy=-2.191853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429154 0.000037 -0.271403 2 1 0 -1.812334 0.000249 -1.292390 3 6 0 -0.951516 1.218567 0.247046 4 1 0 -0.824073 1.299100 1.325169 5 1 0 -1.309582 2.145468 -0.200741 6 6 0 -0.953383 -1.218591 0.247112 7 1 0 -1.311089 -2.145373 -0.201160 8 1 0 -0.824854 -1.299387 1.325048 9 6 0 1.429153 0.000039 0.271403 10 1 0 1.812334 0.000251 1.292390 11 6 0 0.953385 -1.218590 -0.247112 12 1 0 0.824856 -1.299385 -1.325048 13 1 0 1.311092 -2.145371 0.201160 14 6 0 0.951514 1.218569 -0.247046 15 1 0 1.309579 2.145470 0.200741 16 1 0 0.824071 1.299102 -1.325169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407744 2.143635 0.000000 4 H 2.145398 3.084686 1.088612 0.000000 5 H 2.149922 2.458947 1.089894 1.811203 0.000000 6 C 1.407221 2.143229 2.437159 2.741842 3.412381 7 H 2.149804 2.458805 3.412664 3.798850 4.290841 8 H 2.145306 3.084663 2.741938 2.598487 3.798686 9 C 2.909392 3.598984 2.674508 2.806245 3.510906 10 H 3.598984 4.451887 3.196232 2.939171 4.071578 11 C 2.676216 3.198026 3.132503 3.459796 4.054634 12 H 2.806995 2.940218 3.459344 4.061372 4.205580 13 H 3.512127 4.073103 4.054329 4.205557 5.043883 14 C 2.674507 3.196232 1.966125 2.372984 2.444144 15 H 3.510906 4.071578 2.444144 2.556003 2.649753 16 H 2.806245 2.939170 2.372984 3.121004 2.556003 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088574 1.811471 0.000000 9 C 2.676216 3.512127 2.806995 0.000000 10 H 3.198026 4.073103 2.940218 1.090523 0.000000 11 C 1.969777 2.447219 2.374941 1.407221 2.143229 12 H 2.374941 2.557553 3.121626 2.145306 3.084663 13 H 2.447219 2.652866 2.557553 2.149804 2.458805 14 C 3.132503 4.054328 3.459344 1.407744 2.143635 15 H 4.054634 5.043883 4.205580 2.149922 2.458947 16 H 3.459796 4.205557 4.061372 2.145398 3.084686 11 12 13 14 15 11 C 0.000000 12 H 1.088574 0.000000 13 H 1.089874 1.811471 0.000000 14 C 2.437159 2.741938 3.412664 0.000000 15 H 3.412381 3.798686 4.290841 1.089894 0.000000 16 H 2.741842 2.598487 3.798850 1.088612 1.811203 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 -1.431162 0.000031 -0.260603 2 1 0 -1.822042 0.000243 -1.278666 3 6 0 -0.949622 1.218561 0.254225 4 1 0 -0.814041 1.299094 1.331354 5 1 0 -1.311059 2.145462 -0.190845 6 6 0 -0.951490 -1.218597 0.254304 7 1 0 -1.312572 -2.145379 -0.191253 8 1 0 -0.814824 -1.299393 1.331239 9 6 0 1.431162 0.000032 0.260603 10 1 0 1.822042 0.000244 1.278666 11 6 0 0.951491 -1.218597 -0.254304 12 1 0 0.814825 -1.299393 -1.331239 13 1 0 1.312573 -2.145378 0.191253 14 6 0 0.949622 1.218561 -0.254225 15 1 0 1.311059 2.145462 0.190845 16 1 0 0.814041 1.299095 -1.331354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147510 4.0706520 2.4594226 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 230.6267263371 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000871 0.000000 Ang= -0.10 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) = -234.556983597 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000040517 -0.000162988 0.000001467 2 1 -0.000026262 0.000001762 0.000008308 3 6 0.000245231 0.000078074 -0.000016584 4 1 -0.000043337 0.000014354 -0.000001377 5 1 -0.000001446 -0.000015851 -0.000008120 6 6 -0.000226571 0.000079860 0.000005657 7 1 0.000032834 0.000017090 -0.000022559 8 1 0.000022982 -0.000012303 -0.000020518 9 6 0.000040510 -0.000162999 -0.000001470 10 1 0.000026264 0.000001764 -0.000008309 11 6 0.000226580 0.000079872 -0.000005660 12 1 -0.000022981 -0.000012300 0.000020519 13 1 -0.000032841 0.000017094 0.000022562 14 6 -0.000245228 0.000078075 0.000016583 15 1 0.000001441 -0.000015855 0.000008123 16 1 0.000043343 0.000014350 0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245231 RMS 0.000081295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141691 RMS 0.000032028 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.23D-05 DEPred=-2.19D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 7.3790D-01 1.7936D-01 Trust test= 1.47D+00 RLast= 5.98D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00891 0.01654 0.02040 0.02323 Eigenvalues --- 0.03476 0.04293 0.05802 0.05828 0.05861 Eigenvalues --- 0.06281 0.06443 0.06774 0.06911 0.07151 Eigenvalues --- 0.07820 0.08054 0.08076 0.08107 0.08379 Eigenvalues --- 0.09472 0.10596 0.11788 0.14328 0.14667 Eigenvalues --- 0.15022 0.17096 0.22097 0.36287 0.36482 Eigenvalues --- 0.36484 0.36485 0.36498 0.36628 0.36697 Eigenvalues --- 0.36699 0.36700 0.37214 0.43301 0.44769 Eigenvalues --- 0.47454 0.51691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.54575440D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96324 0.14862 -0.14005 0.02526 0.00293 Iteration 1 RMS(Cart)= 0.00040240 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00003 -0.00001 -0.00004 2.06075 R2 2.66025 0.00010 0.00016 0.00022 0.00038 2.66063 R3 2.65926 -0.00009 0.00016 -0.00020 -0.00005 2.65922 R4 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R5 2.05960 -0.00001 0.00001 -0.00002 -0.00001 2.05960 R6 3.71544 -0.00012 -0.00111 -0.00170 -0.00282 3.71262 R7 2.05956 -0.00002 0.00001 -0.00003 -0.00002 2.05954 R8 2.05711 -0.00001 0.00000 -0.00004 -0.00003 2.05707 R9 3.72234 0.00014 -0.00110 0.00117 0.00007 3.72241 R10 2.06079 0.00000 -0.00003 -0.00001 -0.00004 2.06075 R11 2.65926 -0.00009 0.00016 -0.00020 -0.00005 2.65922 R12 2.66025 0.00010 0.00016 0.00022 0.00038 2.66063 R13 2.05711 -0.00001 0.00000 -0.00004 -0.00003 2.05707 R14 2.05956 -0.00002 0.00001 -0.00003 -0.00002 2.05954 R15 2.05960 -0.00001 0.00001 -0.00002 -0.00001 2.05960 R16 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 A1 2.05313 0.00000 0.00012 -0.00012 0.00001 2.05314 A2 2.05323 0.00001 0.00012 -0.00008 0.00005 2.05328 A3 2.09344 -0.00002 -0.00037 0.00018 -0.00019 2.09325 A4 2.05838 -0.00001 -0.00013 -0.00003 -0.00016 2.05821 A5 2.06390 -0.00001 -0.00016 -0.00021 -0.00036 2.06354 A6 1.80889 0.00003 0.00022 0.00040 0.00062 1.80952 A7 1.96323 0.00000 -0.00015 -0.00011 -0.00026 1.96297 A8 1.70678 0.00002 0.00041 0.00017 0.00058 1.70737 A9 1.78722 -0.00001 0.00006 -0.00004 0.00001 1.78723 A10 2.06448 -0.00001 -0.00016 0.00006 -0.00010 2.06438 A11 2.05902 0.00003 -0.00013 0.00023 0.00009 2.05912 A12 1.80784 0.00000 0.00022 -0.00006 0.00016 1.80800 A13 1.96376 0.00001 -0.00015 0.00011 -0.00003 1.96372 A14 1.78699 0.00000 0.00005 -0.00015 -0.00010 1.78689 A15 1.70536 -0.00004 0.00041 -0.00041 0.00000 1.70536 A16 2.05323 0.00001 0.00012 -0.00008 0.00005 2.05328 A17 2.05313 0.00000 0.00012 -0.00012 0.00001 2.05314 A18 2.09344 -0.00002 -0.00037 0.00018 -0.00019 2.09325 A19 1.80784 0.00000 0.00022 -0.00006 0.00016 1.80800 A20 1.70536 -0.00004 0.00041 -0.00041 0.00000 1.70536 A21 1.78699 0.00000 0.00005 -0.00015 -0.00010 1.78689 A22 2.05902 0.00003 -0.00013 0.00023 0.00009 2.05912 A23 2.06448 -0.00001 -0.00016 0.00006 -0.00010 2.06438 A24 1.96376 0.00001 -0.00015 0.00011 -0.00003 1.96372 A25 1.80889 0.00003 0.00022 0.00040 0.00062 1.80952 A26 1.78722 -0.00001 0.00006 -0.00004 0.00001 1.78723 A27 1.70678 0.00002 0.00041 0.00017 0.00058 1.70737 A28 2.06390 -0.00001 -0.00016 -0.00021 -0.00036 2.06354 A29 2.05838 -0.00001 -0.00013 -0.00003 -0.00016 2.05821 A30 1.96323 0.00000 -0.00015 -0.00011 -0.00026 1.96297 D1 2.85623 -0.00003 -0.00061 -0.00060 -0.00121 2.85502 D2 0.39651 0.00001 0.00011 -0.00003 0.00008 0.39658 D3 -1.56547 0.00001 -0.00003 -0.00015 -0.00019 -1.56566 D4 -0.72245 -0.00003 -0.00083 -0.00069 -0.00152 -0.72396 D5 3.10101 0.00000 -0.00011 -0.00012 -0.00023 3.10078 D6 1.13903 0.00000 -0.00025 -0.00024 -0.00050 1.13854 D7 -0.39477 0.00003 -0.00010 0.00073 0.00062 -0.39415 D8 -2.85734 -0.00001 0.00061 0.00009 0.00070 -2.85664 D9 1.56648 0.00003 0.00003 0.00053 0.00056 1.56704 D10 -3.09926 0.00004 0.00012 0.00083 0.00094 -3.09831 D11 0.72136 0.00000 0.00083 0.00019 0.00102 0.72238 D12 -1.13800 0.00004 0.00025 0.00063 0.00088 -1.13712 D13 -0.94374 0.00000 -0.00020 0.00025 0.00005 -0.94370 D14 -3.09942 0.00001 -0.00015 0.00033 0.00018 -3.09924 D15 1.17366 0.00000 -0.00013 0.00041 0.00028 1.17394 D16 1.17366 0.00000 -0.00013 0.00041 0.00028 1.17394 D17 -0.98202 0.00001 -0.00008 0.00048 0.00041 -0.98161 D18 -2.99212 0.00001 -0.00006 0.00056 0.00051 -2.99161 D19 -3.09942 0.00001 -0.00015 0.00033 0.00018 -3.09924 D20 1.02808 0.00001 -0.00009 0.00041 0.00032 1.02840 D21 -0.98202 0.00001 -0.00008 0.00048 0.00041 -0.98161 D22 0.94297 0.00002 0.00020 -0.00047 -0.00027 0.94271 D23 -1.17428 0.00000 0.00013 -0.00055 -0.00041 -1.17469 D24 3.09875 0.00001 0.00015 -0.00050 -0.00035 3.09840 D25 3.09875 0.00001 0.00015 -0.00050 -0.00035 3.09840 D26 0.98150 0.00000 0.00008 -0.00058 -0.00050 0.98100 D27 -1.02866 0.00000 0.00009 -0.00053 -0.00044 -1.02909 D28 -1.17428 0.00000 0.00013 -0.00055 -0.00041 -1.17469 D29 2.99166 -0.00001 0.00006 -0.00062 -0.00056 2.99109 D30 0.98150 0.00000 0.00008 -0.00058 -0.00050 0.98100 D31 1.56648 0.00003 0.00003 0.00053 0.00056 1.56704 D32 -2.85734 -0.00001 0.00061 0.00009 0.00070 -2.85664 D33 -0.39477 0.00003 -0.00010 0.00073 0.00062 -0.39415 D34 -1.13800 0.00004 0.00025 0.00063 0.00088 -1.13712 D35 0.72136 0.00000 0.00083 0.00019 0.00102 0.72238 D36 -3.09926 0.00004 0.00012 0.00083 0.00094 -3.09831 D37 -1.56547 0.00001 -0.00003 -0.00015 -0.00019 -1.56566 D38 0.39651 0.00001 0.00011 -0.00003 0.00008 0.39658 D39 2.85623 -0.00003 -0.00061 -0.00060 -0.00121 2.85502 D40 1.13903 0.00000 -0.00025 -0.00024 -0.00050 1.13854 D41 3.10101 0.00000 -0.00011 -0.00012 -0.00023 3.10078 D42 -0.72245 -0.00003 -0.00083 -0.00069 -0.00152 -0.72396 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-4.657671D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4072 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9661 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9698 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4072 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.4077 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6359 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6414 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9453 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9364 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2528 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.642 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.485 -DE/DX = 0.0 ! ! A8 A(4,3,14) 97.7915 -DE/DX = 0.0 ! ! A9 A(5,3,14) 102.4003 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2862 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9733 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.5814 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5149 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3869 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7099 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6414 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6359 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9453 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.5814 -DE/DX = 0.0 ! ! A20 A(6,11,12) 97.7099 -DE/DX = 0.0 ! ! A21 A(6,11,13) 102.3869 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9733 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2862 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.5149 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.642 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.4003 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7915 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2528 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9364 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.485 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6501 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.7182 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.695 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.3931 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.6751 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.2618 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6189 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.7134 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7527 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5743 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.3311 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.2027 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0725 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5838 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.2459 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 67.2459 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.2655 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -171.4358 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.5838 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 58.9048 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.2655 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0283 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -67.2813 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.5453 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5453 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.2358 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -58.9377 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.2813 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 171.4092 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.2358 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7527 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -163.7134 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -22.6189 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.2027 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 41.3311 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.5743 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.695 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.7183 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6501 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.2618 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.6751 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.3931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429154 0.000037 -0.271403 2 1 0 -1.812334 0.000249 -1.292390 3 6 0 -0.951516 1.218567 0.247046 4 1 0 -0.824073 1.299100 1.325169 5 1 0 -1.309582 2.145468 -0.200741 6 6 0 -0.953383 -1.218591 0.247112 7 1 0 -1.311089 -2.145373 -0.201160 8 1 0 -0.824854 -1.299387 1.325048 9 6 0 1.429153 0.000039 0.271403 10 1 0 1.812334 0.000251 1.292390 11 6 0 0.953385 -1.218590 -0.247112 12 1 0 0.824856 -1.299385 -1.325048 13 1 0 1.311092 -2.145371 0.201160 14 6 0 0.951514 1.218569 -0.247046 15 1 0 1.309579 2.145470 0.200741 16 1 0 0.824071 1.299102 -1.325169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407744 2.143635 0.000000 4 H 2.145398 3.084686 1.088612 0.000000 5 H 2.149922 2.458947 1.089894 1.811203 0.000000 6 C 1.407221 2.143229 2.437159 2.741842 3.412381 7 H 2.149804 2.458805 3.412664 3.798850 4.290841 8 H 2.145306 3.084663 2.741938 2.598487 3.798686 9 C 2.909392 3.598984 2.674508 2.806245 3.510906 10 H 3.598984 4.451887 3.196232 2.939171 4.071578 11 C 2.676216 3.198026 3.132503 3.459796 4.054634 12 H 2.806995 2.940218 3.459344 4.061372 4.205580 13 H 3.512127 4.073103 4.054329 4.205557 5.043883 14 C 2.674507 3.196232 1.966125 2.372984 2.444144 15 H 3.510906 4.071578 2.444144 2.556003 2.649753 16 H 2.806245 2.939170 2.372984 3.121004 2.556003 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088574 1.811471 0.000000 9 C 2.676216 3.512127 2.806995 0.000000 10 H 3.198026 4.073103 2.940218 1.090523 0.000000 11 C 1.969777 2.447219 2.374941 1.407221 2.143229 12 H 2.374941 2.557553 3.121626 2.145306 3.084663 13 H 2.447219 2.652866 2.557553 2.149804 2.458805 14 C 3.132503 4.054328 3.459344 1.407744 2.143635 15 H 4.054634 5.043883 4.205580 2.149922 2.458947 16 H 3.459796 4.205557 4.061372 2.145398 3.084686 11 12 13 14 15 11 C 0.000000 12 H 1.088574 0.000000 13 H 1.089874 1.811471 0.000000 14 C 2.437159 2.741938 3.412664 0.000000 15 H 3.412381 3.798686 4.290841 1.089894 0.000000 16 H 2.741842 2.598487 3.798850 1.088612 1.811203 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 -1.431162 0.000031 -0.260603 2 1 0 -1.822042 0.000243 -1.278666 3 6 0 -0.949622 1.218561 0.254225 4 1 0 -0.814041 1.299094 1.331354 5 1 0 -1.311059 2.145462 -0.190845 6 6 0 -0.951490 -1.218597 0.254304 7 1 0 -1.312572 -2.145379 -0.191253 8 1 0 -0.814824 -1.299393 1.331239 9 6 0 1.431162 0.000032 0.260603 10 1 0 1.822042 0.000244 1.278666 11 6 0 0.951491 -1.218597 -0.254304 12 1 0 0.814825 -1.299393 -1.331239 13 1 0 1.312573 -2.145378 0.191253 14 6 0 0.949622 1.218561 -0.254225 15 1 0 1.311059 2.145462 0.190845 16 1 0 0.814041 1.299095 -1.331354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147510 4.0706520 2.4594226 ********************************************************************** 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 -- -10.18660 -10.18658 -10.18653 -10.18651 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69938 -0.62958 Alpha occ. eigenvalues -- -0.55615 -0.54158 -0.46975 -0.44895 -0.43220 Alpha occ. eigenvalues -- -0.40022 -0.37182 -0.36420 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26408 -0.19352 Alpha virt. eigenvalues -- -0.01116 0.06344 0.10949 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14645 0.15187 0.15428 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30422 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35280 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60943 0.62532 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74333 0.74736 Alpha virt. eigenvalues -- 0.79559 0.80640 0.81021 0.83910 0.85954 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94173 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04822 1.16433 Alpha virt. eigenvalues -- 1.17969 1.22357 1.24480 1.37507 1.39583 Alpha virt. eigenvalues -- 1.40564 1.52918 1.56352 1.58541 1.71487 Alpha virt. eigenvalues -- 1.73387 1.74588 1.80019 1.80960 1.89185 Alpha virt. eigenvalues -- 1.95353 2.01549 2.04010 2.08506 2.08583 Alpha virt. eigenvalues -- 2.09138 2.24266 2.24546 2.26394 2.27472 Alpha virt. eigenvalues -- 2.28697 2.29590 2.31007 2.47291 2.51658 Alpha virt. eigenvalues -- 2.58627 2.59378 2.76199 2.79169 2.81315 Alpha virt. eigenvalues -- 2.84722 4.14475 4.25303 4.26657 4.42173 Alpha virt. eigenvalues -- 4.42282 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831448 0.377852 0.552261 -0.033096 -0.028078 0.553556 2 H 0.377852 0.616921 -0.053289 0.005618 -0.007251 -0.053256 3 C 0.552261 -0.053289 5.092172 0.375361 0.359583 -0.047578 4 H -0.033096 0.005618 0.375361 0.575706 -0.041687 -0.008063 5 H -0.028078 -0.007251 0.359583 -0.041687 0.577329 0.005474 6 C 0.553556 -0.053256 -0.047578 -0.008063 0.005474 5.092142 7 H -0.028093 -0.007266 0.005476 -0.000121 -0.000204 0.359575 8 H -0.033113 0.005621 -0.008073 0.004822 -0.000121 0.375403 9 C -0.055285 -0.000546 -0.040126 -0.007658 0.002176 -0.039983 10 H -0.000546 0.000027 -0.001126 0.001533 -0.000049 -0.001127 11 C -0.039983 -0.001127 -0.021650 -0.000152 0.000565 0.147768 12 H -0.007646 0.001523 -0.000151 0.000066 -0.000044 -0.023303 13 H 0.002159 -0.000048 0.000563 -0.000044 -0.000002 -0.009281 14 C -0.040126 -0.001126 0.149536 -0.023479 -0.009476 -0.021650 15 H 0.002176 -0.000049 -0.009476 -0.002092 -0.000794 0.000565 16 H -0.007658 0.001533 -0.023479 0.002422 -0.002092 -0.000152 7 8 9 10 11 12 1 C -0.028093 -0.033113 -0.055285 -0.000546 -0.039983 -0.007646 2 H -0.007266 0.005621 -0.000546 0.000027 -0.001127 0.001523 3 C 0.005476 -0.008073 -0.040126 -0.001126 -0.021650 -0.000151 4 H -0.000121 0.004822 -0.007658 0.001533 -0.000152 0.000066 5 H -0.000204 -0.000121 0.002176 -0.000049 0.000565 -0.000044 6 C 0.359575 0.375403 -0.039983 -0.001127 0.147768 -0.023303 7 H 0.577258 -0.041747 0.002159 -0.000048 -0.009281 -0.002078 8 H -0.041747 0.575557 -0.007646 0.001523 -0.023303 0.002398 9 C 0.002159 -0.007646 4.831448 0.377852 0.553556 -0.033113 10 H -0.000048 0.001523 0.377852 0.616921 -0.053256 0.005621 11 C -0.009281 -0.023303 0.553556 -0.053256 5.092142 0.375403 12 H -0.002078 0.002398 -0.033113 0.005621 0.375403 0.575557 13 H -0.000788 -0.002078 -0.028093 -0.007266 0.359575 -0.041747 14 C 0.000563 -0.000151 0.552261 -0.053289 -0.047578 -0.008073 15 H -0.000002 -0.000044 -0.028078 -0.007251 0.005474 -0.000121 16 H -0.000044 0.000066 -0.033096 0.005618 -0.008063 0.004822 13 14 15 16 1 C 0.002159 -0.040126 0.002176 -0.007658 2 H -0.000048 -0.001126 -0.000049 0.001533 3 C 0.000563 0.149536 -0.009476 -0.023479 4 H -0.000044 -0.023479 -0.002092 0.002422 5 H -0.000002 -0.009476 -0.000794 -0.002092 6 C -0.009281 -0.021650 0.000565 -0.000152 7 H -0.000788 0.000563 -0.000002 -0.000044 8 H -0.002078 -0.000151 -0.000044 0.000066 9 C -0.028093 0.552261 -0.028078 -0.033096 10 H -0.007266 -0.053289 -0.007251 0.005618 11 C 0.359575 -0.047578 0.005474 -0.008063 12 H -0.041747 -0.008073 -0.000121 0.004822 13 H 0.577258 0.005476 -0.000204 -0.000121 14 C 0.005476 5.092172 0.359583 0.375361 15 H -0.000204 0.359583 0.577329 -0.041687 16 H -0.000121 0.375361 -0.041687 0.575706 Mulliken charges: 1 1 C -0.045829 2 H 0.114865 3 C -0.330004 4 H 0.150863 5 H 0.144671 6 C -0.330091 7 H 0.144640 8 H 0.150885 9 C -0.045829 10 H 0.114865 11 C -0.330091 12 H 0.150885 13 H 0.144640 14 C -0.330004 15 H 0.144671 16 H 0.150863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069036 3 C -0.034470 6 C -0.034566 9 C 0.069036 11 C -0.034566 14 C -0.034470 Electronic spatial extent (au): = 571.0485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0010 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4000 YY= -35.5114 ZZ= -36.3837 XY= 0.0000 XZ= 1.6680 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5869 ZZ= 1.7147 XY= 0.0000 XZ= 1.6680 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0075 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0035 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0022 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0249 YYYY= -319.7520 ZZZZ= -91.3271 XXXY= 0.0000 XXXZ= 10.1848 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4165 ZZZY= 0.0000 XXYY= -111.3840 XXZZ= -73.1171 YYZZ= -70.6384 XXYZ= 0.0000 YYXZ= 3.3137 ZZXY= 0.0000 N-N= 2.306267263371D+02 E-N=-1.003388565792D+03 KE= 2.321955446981D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RB3LYP|6-31G(d)|C6H10|OC113|07-Mar -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Title Card Requi red||0,1|C,-1.4291537328,0.0000369768,-0.2714033366|H,-1.8123337956,0. 0002487211,-1.2923897448|C,-0.9515158445,1.218567234,0.2470461244|H,-0 .8240731956,1.2991004806,1.3251688566|H,-1.3095822635,2.1454678477,-0. 2007405549|C,-0.953383166,-1.218591196,0.2471116206|H,-1.3110892273,-2 .1453727164,-0.2011600913|H,-0.8248538634,-1.2993867668,1.3250476572|C ,1.4291534991,0.0000391937,0.2714033187|H,1.8123336079,0.0002514336,1. 2923897109|C,0.9533848106,-1.2185897027,-0.2471117147|H,0.824855599,-1 .2993853951,-1.325047757|H,1.3110924243,-2.1453706985,0.2011598599|C,0 .9515136598,1.2185687576,-0.2470459854|H,1.3095787135,2.1454698896,0.2 007407313|H,0.8240707745,1.299101941,-1.3251686948||Version=EM64W-G09R evD.01|State=1-A|HF=-234.5569836|RMSD=2.453e-009|RMSF=8.130e-005|Dipol e=0.,0.000381,0.|Quadrupole=-3.2166231,1.9233085,1.2933146,-0.0000041, 1.2061907,0.000001|PG=C01 [X(C6H10)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 13:47:11 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4291537328,0.0000369768,-0.2714033366 H,0,-1.8123337956,0.0002487211,-1.2923897448 C,0,-0.9515158445,1.218567234,0.2470461244 H,0,-0.8240731956,1.2991004806,1.3251688566 H,0,-1.3095822635,2.1454678477,-0.2007405549 C,0,-0.953383166,-1.218591196,0.2471116206 H,0,-1.3110892273,-2.1453727164,-0.2011600913 H,0,-0.8248538634,-1.2993867668,1.3250476572 C,0,1.4291534991,0.0000391937,0.2714033187 H,0,1.8123336079,0.0002514336,1.2923897109 C,0,0.9533848106,-1.2185897027,-0.2471117147 H,0,0.824855599,-1.2993853951,-1.325047757 H,0,1.3110924243,-2.1453706985,0.2011598599 C,0,0.9515136598,1.2185687576,-0.2470459854 H,0,1.3095787135,2.1454698896,0.2007407313 H,0,0.8240707745,1.299101941,-1.3251686948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4077 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) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9661 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9698 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4072 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4077 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6359 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6414 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9453 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9364 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2528 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.642 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.485 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 97.7915 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 102.4003 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2862 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9733 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.5814 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5149 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.3869 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7099 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6414 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6359 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9453 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.5814 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 97.7099 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 102.3869 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 117.9733 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.2862 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.5149 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.642 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.4003 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7915 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2528 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9364 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.485 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.6501 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 22.7182 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.695 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -41.3931 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.6751 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.2618 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.6189 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.7134 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7527 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.5743 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.3311 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.2027 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0725 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.5838 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 67.2459 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 67.2459 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.2655 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -171.4358 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.5838 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 58.9048 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.2655 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0283 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -67.2813 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.5453 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.5453 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.2358 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -58.9377 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -67.2813 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 171.4092 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.2358 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7527 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -163.7134 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -22.6189 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.2027 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 41.3311 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.5743 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.695 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.7183 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.6501 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.2618 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.6751 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.3931 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429154 0.000037 -0.271403 2 1 0 -1.812334 0.000249 -1.292390 3 6 0 -0.951516 1.218567 0.247046 4 1 0 -0.824073 1.299100 1.325169 5 1 0 -1.309582 2.145468 -0.200741 6 6 0 -0.953383 -1.218591 0.247112 7 1 0 -1.311089 -2.145373 -0.201160 8 1 0 -0.824854 -1.299387 1.325048 9 6 0 1.429153 0.000039 0.271403 10 1 0 1.812334 0.000251 1.292390 11 6 0 0.953385 -1.218590 -0.247112 12 1 0 0.824856 -1.299385 -1.325048 13 1 0 1.311092 -2.145371 0.201160 14 6 0 0.951514 1.218569 -0.247046 15 1 0 1.309579 2.145470 0.200741 16 1 0 0.824071 1.299102 -1.325169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407744 2.143635 0.000000 4 H 2.145398 3.084686 1.088612 0.000000 5 H 2.149922 2.458947 1.089894 1.811203 0.000000 6 C 1.407221 2.143229 2.437159 2.741842 3.412381 7 H 2.149804 2.458805 3.412664 3.798850 4.290841 8 H 2.145306 3.084663 2.741938 2.598487 3.798686 9 C 2.909392 3.598984 2.674508 2.806245 3.510906 10 H 3.598984 4.451887 3.196232 2.939171 4.071578 11 C 2.676216 3.198026 3.132503 3.459796 4.054634 12 H 2.806995 2.940218 3.459344 4.061372 4.205580 13 H 3.512127 4.073103 4.054329 4.205557 5.043883 14 C 2.674507 3.196232 1.966125 2.372984 2.444144 15 H 3.510906 4.071578 2.444144 2.556003 2.649753 16 H 2.806245 2.939170 2.372984 3.121004 2.556003 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088574 1.811471 0.000000 9 C 2.676216 3.512127 2.806995 0.000000 10 H 3.198026 4.073103 2.940218 1.090523 0.000000 11 C 1.969777 2.447219 2.374941 1.407221 2.143229 12 H 2.374941 2.557553 3.121626 2.145306 3.084663 13 H 2.447219 2.652866 2.557553 2.149804 2.458805 14 C 3.132503 4.054328 3.459344 1.407744 2.143635 15 H 4.054634 5.043883 4.205580 2.149922 2.458947 16 H 3.459796 4.205557 4.061372 2.145398 3.084686 11 12 13 14 15 11 C 0.000000 12 H 1.088574 0.000000 13 H 1.089874 1.811471 0.000000 14 C 2.437159 2.741938 3.412664 0.000000 15 H 3.412381 3.798686 4.290841 1.089894 0.000000 16 H 2.741842 2.598487 3.798850 1.088612 1.811203 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 -1.431162 0.000031 -0.260603 2 1 0 -1.822042 0.000243 -1.278666 3 6 0 -0.949622 1.218561 0.254225 4 1 0 -0.814041 1.299094 1.331354 5 1 0 -1.311059 2.145462 -0.190845 6 6 0 -0.951490 -1.218597 0.254304 7 1 0 -1.312572 -2.145379 -0.191253 8 1 0 -0.814824 -1.299393 1.331239 9 6 0 1.431162 0.000032 0.260603 10 1 0 1.822042 0.000244 1.278666 11 6 0 0.951491 -1.218597 -0.254304 12 1 0 0.814825 -1.299393 -1.331239 13 1 0 1.312573 -2.145378 0.191253 14 6 0 0.949622 1.218561 -0.254225 15 1 0 1.311059 2.145462 0.190845 16 1 0 0.814041 1.299095 -1.331354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147510 4.0706520 2.4594226 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 230.6267263371 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.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) = -234.556983597 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18660 -10.18658 -10.18653 -10.18651 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69938 -0.62958 Alpha occ. eigenvalues -- -0.55615 -0.54158 -0.46975 -0.44895 -0.43220 Alpha occ. eigenvalues -- -0.40022 -0.37182 -0.36420 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26408 -0.19352 Alpha virt. eigenvalues -- -0.01116 0.06344 0.10949 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14645 0.15187 0.15428 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30422 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35280 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60943 0.62532 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74333 0.74736 Alpha virt. eigenvalues -- 0.79559 0.80640 0.81021 0.83910 0.85954 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94173 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04822 1.16433 Alpha virt. eigenvalues -- 1.17969 1.22357 1.24480 1.37507 1.39583 Alpha virt. eigenvalues -- 1.40564 1.52918 1.56352 1.58541 1.71487 Alpha virt. eigenvalues -- 1.73387 1.74588 1.80019 1.80960 1.89185 Alpha virt. eigenvalues -- 1.95353 2.01549 2.04010 2.08506 2.08583 Alpha virt. eigenvalues -- 2.09138 2.24266 2.24546 2.26394 2.27472 Alpha virt. eigenvalues -- 2.28697 2.29590 2.31007 2.47291 2.51658 Alpha virt. eigenvalues -- 2.58627 2.59378 2.76199 2.79169 2.81315 Alpha virt. eigenvalues -- 2.84722 4.14475 4.25303 4.26657 4.42173 Alpha virt. eigenvalues -- 4.42282 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831448 0.377852 0.552261 -0.033096 -0.028078 0.553556 2 H 0.377852 0.616921 -0.053289 0.005618 -0.007251 -0.053256 3 C 0.552261 -0.053289 5.092172 0.375361 0.359583 -0.047578 4 H -0.033096 0.005618 0.375361 0.575706 -0.041687 -0.008063 5 H -0.028078 -0.007251 0.359583 -0.041687 0.577329 0.005474 6 C 0.553556 -0.053256 -0.047578 -0.008063 0.005474 5.092142 7 H -0.028093 -0.007266 0.005476 -0.000121 -0.000204 0.359575 8 H -0.033113 0.005621 -0.008073 0.004822 -0.000121 0.375403 9 C -0.055285 -0.000546 -0.040126 -0.007658 0.002176 -0.039983 10 H -0.000546 0.000027 -0.001126 0.001533 -0.000049 -0.001127 11 C -0.039983 -0.001127 -0.021650 -0.000152 0.000565 0.147768 12 H -0.007646 0.001523 -0.000151 0.000066 -0.000044 -0.023303 13 H 0.002159 -0.000048 0.000563 -0.000044 -0.000002 -0.009281 14 C -0.040126 -0.001126 0.149536 -0.023479 -0.009476 -0.021650 15 H 0.002176 -0.000049 -0.009476 -0.002092 -0.000794 0.000565 16 H -0.007658 0.001533 -0.023479 0.002422 -0.002092 -0.000152 7 8 9 10 11 12 1 C -0.028093 -0.033113 -0.055285 -0.000546 -0.039983 -0.007646 2 H -0.007266 0.005621 -0.000546 0.000027 -0.001127 0.001523 3 C 0.005476 -0.008073 -0.040126 -0.001126 -0.021650 -0.000151 4 H -0.000121 0.004822 -0.007658 0.001533 -0.000152 0.000066 5 H -0.000204 -0.000121 0.002176 -0.000049 0.000565 -0.000044 6 C 0.359575 0.375403 -0.039983 -0.001127 0.147768 -0.023303 7 H 0.577258 -0.041747 0.002159 -0.000048 -0.009281 -0.002078 8 H -0.041747 0.575557 -0.007646 0.001523 -0.023303 0.002398 9 C 0.002159 -0.007646 4.831448 0.377852 0.553556 -0.033113 10 H -0.000048 0.001523 0.377852 0.616921 -0.053256 0.005621 11 C -0.009281 -0.023303 0.553556 -0.053256 5.092142 0.375403 12 H -0.002078 0.002398 -0.033113 0.005621 0.375403 0.575557 13 H -0.000788 -0.002078 -0.028093 -0.007266 0.359575 -0.041747 14 C 0.000563 -0.000151 0.552261 -0.053289 -0.047578 -0.008073 15 H -0.000002 -0.000044 -0.028078 -0.007251 0.005474 -0.000121 16 H -0.000044 0.000066 -0.033096 0.005618 -0.008063 0.004822 13 14 15 16 1 C 0.002159 -0.040126 0.002176 -0.007658 2 H -0.000048 -0.001126 -0.000049 0.001533 3 C 0.000563 0.149536 -0.009476 -0.023479 4 H -0.000044 -0.023479 -0.002092 0.002422 5 H -0.000002 -0.009476 -0.000794 -0.002092 6 C -0.009281 -0.021650 0.000565 -0.000152 7 H -0.000788 0.000563 -0.000002 -0.000044 8 H -0.002078 -0.000151 -0.000044 0.000066 9 C -0.028093 0.552261 -0.028078 -0.033096 10 H -0.007266 -0.053289 -0.007251 0.005618 11 C 0.359575 -0.047578 0.005474 -0.008063 12 H -0.041747 -0.008073 -0.000121 0.004822 13 H 0.577258 0.005476 -0.000204 -0.000121 14 C 0.005476 5.092172 0.359583 0.375361 15 H -0.000204 0.359583 0.577329 -0.041687 16 H -0.000121 0.375361 -0.041687 0.575706 Mulliken charges: 1 1 C -0.045829 2 H 0.114865 3 C -0.330004 4 H 0.150863 5 H 0.144671 6 C -0.330091 7 H 0.144640 8 H 0.150885 9 C -0.045829 10 H 0.114865 11 C -0.330091 12 H 0.150885 13 H 0.144640 14 C -0.330004 15 H 0.144671 16 H 0.150863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069035 3 C -0.034470 6 C -0.034566 9 C 0.069036 11 C -0.034566 14 C -0.034470 APT charges: 1 1 C -0.199708 2 H 0.009264 3 C 0.126355 4 H -0.029396 5 H -0.001837 6 C 0.126094 7 H -0.001532 8 H -0.029240 9 C -0.199708 10 H 0.009264 11 C 0.126094 12 H -0.029240 13 H -0.001532 14 C 0.126355 15 H -0.001837 16 H -0.029396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190444 3 C 0.095121 6 C 0.095323 9 C -0.190444 11 C 0.095323 14 C 0.095121 Electronic spatial extent (au): = 571.0485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0010 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4000 YY= -35.5114 ZZ= -36.3837 XY= 0.0000 XZ= 1.6680 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5869 ZZ= 1.7147 XY= 0.0000 XZ= 1.6680 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0075 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0035 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0022 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0249 YYYY= -319.7520 ZZZZ= -91.3271 XXXY= 0.0000 XXXZ= 10.1848 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4165 ZZZY= 0.0000 XXYY= -111.3840 XXZZ= -73.1171 YYZZ= -70.6384 XXYZ= 0.0000 YYXZ= 3.3137 ZZXY= 0.0000 N-N= 2.306267263371D+02 E-N=-1.003388565915D+03 KE= 2.321955447372D+02 Exact polarizability: 72.843 0.000 75.904 6.012 0.000 53.242 Approx polarizability: 136.531 0.000 119.595 14.515 0.000 79.004 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 --- -565.6134 -0.0005 0.0008 0.0009 22.2266 27.1714 Low frequencies --- 40.0324 194.7024 267.8961 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5370946 1.9482811 0.4006924 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 -- -565.6134 194.7020 267.8622 Red. masses -- 10.4870 2.1452 7.9575 Frc consts -- 1.9767 0.0479 0.3364 IR Inten -- 0.0815 0.8701 0.0001 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 0.14 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 -0.14 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 0.14 -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 -0.14 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.7143 387.6471 439.5992 Red. masses -- 1.9548 4.2975 1.7819 Frc consts -- 0.1626 0.3805 0.2029 IR Inten -- 3.2952 0.0001 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 0.01 0.11 -0.01 -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 0.27 -0.09 -0.26 0.23 0.05 -0.03 0.34 -0.08 5 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 6 6 0.04 -0.05 -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 0.03 -0.27 8 1 0.16 -0.26 -0.09 0.25 0.25 -0.04 -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 0.01 -0.11 -0.01 0.16 0.00 -0.16 11 6 0.04 0.05 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 0.16 0.26 -0.09 0.25 -0.25 -0.04 0.03 -0.34 0.08 13 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 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 -0.03 0.27 16 1 0.16 -0.27 -0.09 -0.26 -0.23 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 486.9535 518.4116 780.3399 Red. masses -- 1.5363 2.7505 1.3930 Frc consts -- 0.2146 0.4355 0.4998 IR Inten -- 1.2466 0.0001 0.0008 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 0.39 0.00 -0.08 0.58 0.00 -0.11 0.46 0.00 -0.17 3 6 -0.05 0.06 0.01 -0.03 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 -0.06 -0.01 -0.04 0.27 -0.01 -0.16 6 6 -0.05 -0.06 0.01 -0.03 -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 0.01 -0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.13 -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 0.39 0.00 -0.08 -0.58 0.00 0.11 -0.46 0.00 0.17 11 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.13 -0.08 -0.03 13 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.23 0.06 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.3950 828.5057 882.3197 Red. masses -- 1.7467 1.1727 1.1205 Frc consts -- 0.6446 0.4743 0.5139 IR Inten -- 168.2570 0.0309 30.3166 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 0.08 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 -0.03 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 5 1 -0.32 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 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 0.12 -0.18 -0.12 0.27 0.40 0.00 -0.22 8 1 0.12 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 -0.08 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 0.12 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 13 1 -0.33 -0.02 0.12 -0.18 0.12 0.27 -0.40 0.00 0.22 14 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 15 1 -0.32 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 16 1 0.11 0.03 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5966 988.6711 989.9749 Red. masses -- 1.2564 1.6850 1.1775 Frc consts -- 0.6549 0.9704 0.6799 IR Inten -- 1.1040 0.0002 18.9371 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 -0.13 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 0.09 -0.01 0.24 -0.07 -0.05 5 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.19 0.07 0.19 6 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.20 -0.19 0.15 0.25 0.14 -0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 9 6 0.00 -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 -0.13 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 0.25 -0.07 -0.05 13 1 -0.20 -0.19 -0.15 -0.25 0.14 0.27 -0.20 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 -0.19 -0.07 0.19 16 1 0.20 0.29 -0.08 -0.06 0.09 0.01 0.24 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.9836 1036.7180 1053.2675 Red. masses -- 1.0374 1.6527 1.2829 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0005 0.2461 0.0013 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 -0.01 4 1 -0.24 -0.23 0.03 0.07 -0.04 0.02 -0.18 0.02 0.02 5 1 0.27 0.16 0.07 0.33 0.30 0.12 -0.38 -0.25 -0.05 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 -0.26 0.16 -0.08 0.33 -0.30 0.12 -0.37 0.24 -0.05 8 1 0.23 -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 0.01 12 1 0.23 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 13 1 -0.26 -0.16 -0.08 0.33 0.30 0.12 0.37 0.24 0.05 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 0.27 -0.16 0.07 0.33 -0.30 0.12 0.38 -0.25 0.05 16 1 -0.24 0.23 0.03 0.07 0.04 0.02 0.18 0.02 -0.02 19 20 21 A A A Frequencies -- 1055.9386 1126.9282 1127.5601 Red. masses -- 1.0490 1.2300 1.2086 Frc consts -- 0.6891 0.9203 0.9053 IR Inten -- 1.4564 0.0006 0.0005 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 -0.01 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 -0.01 0.02 0.03 0.03 0.05 4 1 0.40 0.12 -0.09 0.32 0.06 -0.04 -0.44 0.02 0.12 5 1 -0.19 -0.09 -0.02 0.34 0.09 -0.08 0.07 0.04 0.01 6 6 -0.01 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.03 0.04 7 1 0.20 -0.09 0.02 -0.34 0.08 0.09 0.07 -0.04 0.01 8 1 -0.41 0.12 0.09 -0.34 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 0.01 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 0.01 -0.01 -0.03 0.06 0.02 -0.02 -0.03 -0.03 -0.04 12 1 0.41 0.12 -0.09 -0.34 -0.06 0.04 0.43 -0.02 -0.12 13 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.09 -0.07 -0.04 -0.01 14 6 -0.01 -0.01 0.02 -0.06 0.01 0.02 -0.03 0.03 -0.05 15 1 0.19 -0.09 0.02 0.34 -0.09 -0.08 -0.07 0.04 -0.01 16 1 -0.40 0.12 0.09 0.32 -0.06 -0.04 0.44 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.6450 1259.9132 1271.7182 Red. masses -- 1.3812 1.4102 1.8656 Frc consts -- 1.0962 1.3189 1.7777 IR Inten -- 0.5129 1.4979 0.0010 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 -0.01 0.16 3 6 0.06 0.06 -0.03 0.00 -0.04 -0.06 -0.03 -0.01 -0.08 4 1 -0.42 -0.12 0.06 -0.18 -0.22 -0.02 -0.20 -0.39 -0.02 5 1 -0.19 0.06 0.15 -0.09 -0.07 -0.03 0.13 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 -0.17 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.40 0.11 0.06 0.17 -0.21 0.02 -0.20 0.39 -0.03 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 -0.01 -0.16 11 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 -0.40 -0.11 0.06 -0.17 -0.21 -0.02 0.20 0.39 0.03 13 1 -0.17 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 0.06 0.03 -0.01 0.08 15 1 -0.19 -0.06 0.15 0.09 -0.07 0.03 -0.13 0.08 -0.03 16 1 -0.42 0.12 0.06 0.18 -0.22 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.0093 1301.6603 1439.4435 Red. masses -- 1.2892 2.0187 1.4088 Frc consts -- 1.2778 2.0152 1.7198 IR Inten -- 0.0006 1.7061 0.5845 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 -0.02 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 0.21 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 5 1 -0.06 0.01 0.05 0.22 0.07 -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 -0.08 0.19 -0.03 -0.09 0.39 -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 0.02 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 -0.08 -0.19 -0.03 -0.09 -0.39 -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 -0.06 -0.01 0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 16 1 0.09 -0.21 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.4735 1549.5227 1550.4970 Red. masses -- 1.2275 1.2600 1.2373 Frc consts -- 1.5681 1.7825 1.7525 IR Inten -- 0.0001 7.3250 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 0.01 -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 0.26 -0.01 -0.09 0.32 -0.05 0.09 -0.33 0.05 5 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.34 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.03 0.01 -0.06 0.03 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.32 8 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.31 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 0.01 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.03 12 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.31 -0.05 13 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.32 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 0.34 16 1 -0.10 -0.26 -0.01 -0.09 -0.32 -0.05 -0.09 -0.33 -0.05 31 32 33 A A A Frequencies -- 1556.0697 1609.5355 3127.8501 Red. masses -- 1.6152 2.9380 1.0583 Frc consts -- 2.3043 4.4843 6.1006 IR Inten -- 0.0020 0.0001 0.6908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.01 0.00 -0.03 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 -0.01 0.03 0.02 4 1 -0.11 0.32 -0.04 0.04 -0.31 0.07 -0.06 -0.02 -0.39 5 1 -0.01 0.06 0.28 -0.03 -0.01 -0.22 0.13 -0.35 0.18 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.02 -0.01 7 1 0.01 0.07 -0.30 0.03 -0.01 0.22 -0.09 -0.25 -0.13 8 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.04 -0.01 0.29 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.01 0.00 -0.03 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.02 -0.01 12 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.04 0.01 0.29 13 1 -0.01 0.07 0.30 0.03 0.01 0.22 -0.09 0.25 -0.13 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 -0.01 -0.03 0.02 15 1 0.01 0.06 -0.28 -0.03 0.01 -0.22 0.13 0.35 0.18 16 1 0.11 0.32 0.04 0.04 0.31 0.07 -0.06 0.02 -0.39 34 35 36 A A A Frequencies -- 3128.9735 3132.0260 3132.6930 Red. masses -- 1.0585 1.0575 1.0599 Frc consts -- 6.1059 6.1118 6.1286 IR Inten -- 24.6022 49.1884 3.4447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.03 0.00 0.07 -0.10 0.00 -0.27 3 6 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.00 0.02 0.01 4 1 0.04 0.01 0.24 0.06 0.02 0.42 -0.03 -0.01 -0.18 5 1 -0.10 0.26 -0.13 -0.14 0.36 -0.18 0.08 -0.21 0.11 6 6 0.01 0.03 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.02 7 1 -0.13 -0.36 -0.18 0.08 0.21 0.11 0.14 0.36 0.18 8 1 0.05 -0.02 0.35 -0.04 0.01 -0.27 -0.06 0.02 -0.36 9 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 -0.03 0.00 -0.07 0.10 0.00 0.27 11 6 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.02 12 1 0.05 0.02 0.35 0.04 0.01 0.27 0.06 0.02 0.36 13 1 -0.13 0.36 -0.18 -0.08 0.21 -0.11 -0.14 0.36 -0.18 14 6 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.00 0.02 -0.01 15 1 -0.10 -0.26 -0.13 0.14 0.36 0.18 -0.08 -0.21 -0.11 16 1 0.04 -0.01 0.24 -0.06 0.02 -0.42 0.03 -0.01 0.18 37 38 39 A A A Frequencies -- 3143.8144 3145.0811 3196.4169 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3390 6.3300 6.7111 IR Inten -- 21.7666 0.0030 11.1310 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 0.23 0.00 0.57 0.00 0.00 0.01 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 -0.01 -0.22 0.05 0.03 0.37 5 1 0.01 -0.03 0.02 0.03 -0.07 0.03 0.12 -0.33 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 0.03 0.02 0.03 0.07 0.04 -0.11 -0.28 -0.13 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.02 -0.32 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 -0.23 0.00 -0.57 0.00 0.00 -0.01 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 0.22 0.05 0.02 0.32 13 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.11 -0.28 0.13 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.03 -0.12 -0.33 -0.15 16 1 -0.03 0.01 -0.19 0.03 -0.01 0.22 -0.05 0.03 -0.37 40 41 42 A A A Frequencies -- 3199.7793 3200.5242 3202.8099 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7224 6.7228 6.7212 IR Inten -- 0.0578 0.6556 61.3825 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 0.06 0.00 0.15 -0.01 0.00 -0.02 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 4 1 0.05 0.03 0.31 -0.05 -0.03 -0.39 -0.04 -0.03 -0.31 5 1 0.10 -0.27 0.13 -0.12 0.32 -0.15 -0.09 0.25 -0.12 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.12 0.32 0.15 0.10 0.26 0.13 -0.12 -0.31 -0.15 8 1 0.05 -0.03 0.36 0.04 -0.02 0.32 -0.05 0.03 -0.38 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 -0.01 0.00 -0.02 -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 -0.36 0.04 0.02 0.32 -0.05 -0.03 -0.38 13 1 -0.12 0.32 -0.15 0.10 -0.26 0.12 -0.12 0.31 -0.15 14 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.10 -0.27 -0.13 -0.12 -0.32 -0.15 -0.09 -0.25 -0.12 16 1 -0.05 0.03 -0.31 -0.05 0.03 -0.39 -0.04 0.03 -0.31 ------------------- - 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 -- 399.74324 443.35433 733.80686 X 0.99990 0.00000 0.01406 Y 0.00000 1.00000 0.00000 Z -0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11803 Rotational constants (GHZ): 4.51475 4.07065 2.45942 1 imaginary frequencies ignored. Zero-point vibrational energy 372957.0 (Joules/Mol) 89.13887 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.13 385.39 540.57 557.74 632.48 (Kelvin) 700.62 745.88 1122.73 1138.64 1192.03 1269.46 1353.31 1422.48 1424.35 1441.63 1491.60 1515.42 1519.26 1621.40 1622.31 1669.91 1812.73 1829.72 1866.10 1872.80 2071.04 2118.56 2229.41 2230.82 2238.83 2315.76 4500.27 4501.89 4506.28 4507.24 4523.24 4525.06 4598.93 4603.76 4604.83 4608.12 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113167 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.318 9.744 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.884650D-52 -52.053228 -119.856988 Total V=0 0.193169D+14 13.285937 30.592001 Vib (Bot) 0.234461D-64 -64.629929 -148.815911 Vib (Bot) 1 0.102615D+01 0.011213 0.025819 Vib (Bot) 2 0.722280D+00 -0.141295 -0.325343 Vib (Bot) 3 0.482668D+00 -0.316351 -0.728425 Vib (Bot) 4 0.463909D+00 -0.333567 -0.768067 Vib (Bot) 5 0.393373D+00 -0.405196 -0.932998 Vib (Bot) 6 0.341401D+00 -0.466736 -1.074699 Vib (Bot) 7 0.311816D+00 -0.506102 -1.165343 Vib (V=0) 0.511961D+01 0.709237 1.633078 Vib (V=0) 1 0.164149D+01 0.215238 0.495603 Vib (V=0) 2 0.137846D+01 0.139393 0.320965 Vib (V=0) 3 0.119496D+01 0.077353 0.178112 Vib (V=0) 4 0.118206D+01 0.072641 0.167262 Vib (V=0) 5 0.113619D+01 0.055452 0.127684 Vib (V=0) 6 0.110544D+01 0.043534 0.100241 Vib (V=0) 7 0.108926D+01 0.037132 0.085500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040520 -0.000162998 0.000001465 2 1 -0.000026263 0.000001763 0.000008308 3 6 0.000245241 0.000078079 -0.000016582 4 1 -0.000043338 0.000014354 -0.000001377 5 1 -0.000001447 -0.000015850 -0.000008121 6 6 -0.000226576 0.000079862 0.000005659 7 1 0.000032835 0.000017091 -0.000022559 8 1 0.000022983 -0.000012302 -0.000020519 9 6 0.000040510 -0.000163009 -0.000001468 10 1 0.000026264 0.000001764 -0.000008310 11 6 0.000226586 0.000079876 -0.000005661 12 1 -0.000022982 -0.000012300 0.000020521 13 1 -0.000032842 0.000017095 0.000022563 14 6 -0.000245235 0.000078078 0.000016582 15 1 0.000001441 -0.000015854 0.000008123 16 1 0.000043343 0.000014351 0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245241 RMS 0.000081298 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141694 RMS 0.000032029 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03988 0.00456 0.00760 0.00943 0.01136 Eigenvalues --- 0.01542 0.02429 0.02542 0.03861 0.04035 Eigenvalues --- 0.04296 0.04566 0.05225 0.05361 0.05468 Eigenvalues --- 0.05727 0.05790 0.05831 0.06045 0.07179 Eigenvalues --- 0.07373 0.07577 0.08832 0.10559 0.11482 Eigenvalues --- 0.13862 0.15138 0.15274 0.34240 0.34811 Eigenvalues --- 0.34957 0.35057 0.35138 0.35232 0.35276 Eigenvalues --- 0.35529 0.35584 0.35685 0.35882 0.41740 Eigenvalues --- 0.45071 0.47081 Eigenvalue 1 is -3.99D-02 should be greater than 0.000000 Eigenvector: R9 R6 R12 R2 R11 1 -0.56496 0.56363 -0.11348 -0.11348 0.11329 R3 D5 D41 D10 D36 1 0.11329 -0.10912 -0.10912 -0.10846 -0.10846 Angle between quadratic step and forces= 41.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080368 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.66025 0.00010 0.00000 0.00099 0.00099 2.66124 R3 2.65926 -0.00009 0.00000 -0.00084 -0.00084 2.65842 R4 2.05718 0.00000 0.00000 0.00003 0.00003 2.05721 R5 2.05960 -0.00001 0.00000 0.00000 0.00000 2.05960 R6 3.71544 -0.00012 0.00000 -0.00423 -0.00423 3.71121 R7 2.05956 -0.00002 0.00000 -0.00004 -0.00004 2.05953 R8 2.05711 -0.00001 0.00000 -0.00007 -0.00007 2.05704 R9 3.72234 0.00014 0.00000 0.00290 0.00290 3.72524 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.65926 -0.00009 0.00000 -0.00084 -0.00084 2.65842 R12 2.66025 0.00010 0.00000 0.00099 0.00099 2.66124 R13 2.05711 -0.00001 0.00000 -0.00007 -0.00007 2.05704 R14 2.05956 -0.00002 0.00000 -0.00004 -0.00004 2.05953 R15 2.05960 -0.00001 0.00000 0.00000 0.00000 2.05960 R16 2.05718 0.00000 0.00000 0.00003 0.00003 2.05721 A1 2.05313 0.00000 0.00000 -0.00019 -0.00019 2.05295 A2 2.05323 0.00001 0.00000 0.00010 0.00010 2.05334 A3 2.09344 -0.00002 0.00000 0.00012 0.00012 2.09356 A4 2.05838 -0.00001 0.00000 -0.00025 -0.00025 2.05813 A5 2.06390 -0.00001 0.00000 -0.00056 -0.00056 2.06334 A6 1.80889 0.00003 0.00000 0.00101 0.00101 1.80990 A7 1.96323 0.00000 0.00000 -0.00014 -0.00014 1.96309 A8 1.70678 0.00002 0.00000 0.00061 0.00061 1.70739 A9 1.78722 -0.00001 0.00000 -0.00016 -0.00016 1.78707 A10 2.06448 -0.00001 0.00000 -0.00002 -0.00002 2.06447 A11 2.05902 0.00003 0.00000 0.00059 0.00059 2.05962 A12 1.80784 0.00000 0.00000 -0.00025 -0.00025 1.80758 A13 1.96376 0.00001 0.00000 -0.00001 -0.00001 1.96375 A14 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A15 1.70536 -0.00004 0.00000 -0.00063 -0.00063 1.70473 A16 2.05323 0.00001 0.00000 0.00010 0.00010 2.05334 A17 2.05313 0.00000 0.00000 -0.00019 -0.00019 2.05295 A18 2.09344 -0.00002 0.00000 0.00012 0.00012 2.09356 A19 1.80784 0.00000 0.00000 -0.00025 -0.00025 1.80758 A20 1.70536 -0.00004 0.00000 -0.00063 -0.00063 1.70473 A21 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A22 2.05902 0.00003 0.00000 0.00059 0.00059 2.05962 A23 2.06448 -0.00001 0.00000 -0.00002 -0.00002 2.06447 A24 1.96376 0.00001 0.00000 -0.00001 -0.00001 1.96375 A25 1.80889 0.00003 0.00000 0.00101 0.00101 1.80990 A26 1.78722 -0.00001 0.00000 -0.00016 -0.00016 1.78707 A27 1.70678 0.00002 0.00000 0.00061 0.00061 1.70739 A28 2.06390 -0.00001 0.00000 -0.00056 -0.00056 2.06334 A29 2.05838 -0.00001 0.00000 -0.00025 -0.00025 2.05813 A30 1.96323 0.00000 0.00000 -0.00014 -0.00014 1.96309 D1 2.85623 -0.00003 0.00000 -0.00193 -0.00193 2.85431 D2 0.39651 0.00001 0.00000 -0.00045 -0.00045 0.39606 D3 -1.56547 0.00001 0.00000 -0.00067 -0.00067 -1.56614 D4 -0.72245 -0.00003 0.00000 -0.00181 -0.00181 -0.72426 D5 3.10101 0.00000 0.00000 -0.00033 -0.00033 3.10068 D6 1.13903 0.00000 0.00000 -0.00055 -0.00055 1.13848 D7 -0.39477 0.00003 0.00000 0.00132 0.00132 -0.39346 D8 -2.85734 -0.00001 0.00000 0.00046 0.00046 -2.85688 D9 1.56648 0.00003 0.00000 0.00114 0.00114 1.56762 D10 -3.09926 0.00004 0.00000 0.00128 0.00128 -3.09798 D11 0.72136 0.00000 0.00000 0.00042 0.00042 0.72178 D12 -1.13800 0.00004 0.00000 0.00109 0.00109 -1.13691 D13 -0.94374 0.00000 0.00000 0.00080 0.00080 -0.94295 D14 -3.09942 0.00001 0.00000 0.00106 0.00106 -3.09836 D15 1.17366 0.00000 0.00000 0.00106 0.00106 1.17473 D16 1.17366 0.00000 0.00000 0.00106 0.00106 1.17473 D17 -0.98202 0.00001 0.00000 0.00133 0.00133 -0.98069 D18 -2.99212 0.00001 0.00000 0.00133 0.00133 -2.99079 D19 -3.09942 0.00001 0.00000 0.00106 0.00106 -3.09836 D20 1.02808 0.00001 0.00000 0.00133 0.00133 1.02941 D21 -0.98202 0.00001 0.00000 0.00133 0.00133 -0.98069 D22 0.94297 0.00002 0.00000 -0.00019 -0.00019 0.94278 D23 -1.17428 0.00000 0.00000 -0.00052 -0.00052 -1.17480 D24 3.09875 0.00001 0.00000 -0.00031 -0.00031 3.09844 D25 3.09875 0.00001 0.00000 -0.00031 -0.00031 3.09844 D26 0.98150 0.00000 0.00000 -0.00064 -0.00064 0.98086 D27 -1.02866 0.00000 0.00000 -0.00044 -0.00044 -1.02910 D28 -1.17428 0.00000 0.00000 -0.00052 -0.00052 -1.17480 D29 2.99166 -0.00001 0.00000 -0.00085 -0.00085 2.99081 D30 0.98150 0.00000 0.00000 -0.00064 -0.00064 0.98086 D31 1.56648 0.00003 0.00000 0.00114 0.00114 1.56762 D32 -2.85734 -0.00001 0.00000 0.00046 0.00046 -2.85688 D33 -0.39477 0.00003 0.00000 0.00132 0.00132 -0.39346 D34 -1.13800 0.00004 0.00000 0.00109 0.00109 -1.13691 D35 0.72136 0.00000 0.00000 0.00042 0.00042 0.72178 D36 -3.09926 0.00004 0.00000 0.00128 0.00128 -3.09798 D37 -1.56547 0.00001 0.00000 -0.00067 -0.00067 -1.56614 D38 0.39651 0.00001 0.00000 -0.00045 -0.00045 0.39606 D39 2.85623 -0.00003 0.00000 -0.00193 -0.00193 2.85431 D40 1.13903 0.00000 0.00000 -0.00055 -0.00055 1.13848 D41 3.10101 0.00000 0.00000 -0.00033 -0.00033 3.10068 D42 -0.72245 -0.00003 0.00000 -0.00181 -0.00181 -0.72426 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002273 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-2.536365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d)|C6H10|OC113|07-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.4291537328,0.0000369768,-0.2714 033366|H,-1.8123337956,0.0002487211,-1.2923897448|C,-0.9515158445,1.21 8567234,0.2470461244|H,-0.8240731956,1.2991004806,1.3251688566|H,-1.30 95822635,2.1454678477,-0.2007405549|C,-0.953383166,-1.218591196,0.2471 116206|H,-1.3110892273,-2.1453727164,-0.2011600913|H,-0.8248538634,-1. 2993867668,1.3250476572|C,1.4291534991,0.0000391937,0.2714033187|H,1.8 123336079,0.0002514336,1.2923897109|C,0.9533848106,-1.2185897027,-0.24 71117147|H,0.824855599,-1.2993853951,-1.325047757|H,1.3110924243,-2.14 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2,-0.00039279,-0.00076466,0.00030476,0.00018946,-0.00057968,0.00211400 ,-0.05781709,0.01446135,-0.00214067,0.00387338,-0.02634794,-0.00310863 ,0.05520869,-0.00077527,-0.00239421,0.00105228,0.00051876,0.00014441,0 .00015616,0.00402907,0.00162635,-0.00358518,0.00041086,-0.00021296,0.0 0029073,0.00002635,-0.00037404,0.00031140,-0.00159558,0.00100333,0.000 27244,0.00011291,-0.00003426,-0.00010753,0.00011545,-0.00006491,-0.000 04327,-0.00135652,-0.00224708,-0.00905039,-0.00124172,0.00169460,0.001 06706,0.00168803,-0.00005608,0.00080727,0.00068761,0.00076606,0.000101 62,-0.00057040,0.00001522,0.00045493,-0.04347674,0.01805452,-0.3284753 6,-0.00100451,0.00179004,-0.00987512,0.04243168,-0.01971098,0.34662295 ||0.00004052,0.00016300,-0.00000146,0.00002626,-0.00000176,-0.00000831 ,-0.00024524,-0.00007808,0.00001658,0.00004334,-0.00001435,0.00000138, 0.00000145,0.00001585,0.00000812,0.00022658,-0.00007986,-0.00000566,-0 .00003283,-0.00001709,0.00002256,-0.00002298,0.00001230,0.00002052,-0. 00004051,0.00016301,0.00000147,-0.00002626,-0.00000176,0.00000831,-0.0 0022659,-0.00007988,0.00000566,0.00002298,0.00001230,-0.00002052,0.000 03284,-0.00001710,-0.00002256,0.00024524,-0.00007808,-0.00001658,-0.00 000144,0.00001585,-0.00000812,-0.00004334,-0.00001435,-0.00000138|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 13:48:26 2016.