Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4512. 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\boat qst2 621 DFT op t.chk Default route: MaxDisk=10GB ----------------------------------------- # opt freq rhf/6-31g(d) geom=connectivity ----------------------------------------- 1/18=20,19=15,38=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 1.06994 1.20634 0.17844 C 1.38976 0. -0.41407 C 1.06998 -1.20638 0.17833 C -1.06997 -1.20639 0.17834 C -1.38976 -0.00001 -0.41407 C -1.06995 1.20633 0.17843 H 1.09616 1.2809 1.24975 H 1.27551 2.12396 -0.34026 H 1.56779 0.00011 -1.47564 H 1.09591 -1.2805 1.2497 H 1.27662 -2.12412 -0.33973 H -1.2766 -2.12414 -0.33971 H -1.09589 -1.2805 1.24972 H -1.56779 0.00009 -1.47564 H -1.27552 2.12394 -0.34028 H -1.09618 1.28091 1.24973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 estimate D2E/DX2 ! ! R3 R(1,7) 1.0742 estimate D2E/DX2 ! ! R4 R(1,8) 1.0739 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,9) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 estimate D2E/DX2 ! ! R8 R(3,10) 1.0743 estimate D2E/DX2 ! ! R9 R(3,11) 1.0739 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,12) 1.0739 estimate D2E/DX2 ! ! R12 R(4,13) 1.0743 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,14) 1.0764 estimate D2E/DX2 ! ! R15 R(6,15) 1.0739 estimate D2E/DX2 ! ! R16 R(6,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3851 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.8606 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.6459 estimate D2E/DX2 ! ! A4 A(6,1,7) 91.399 estimate D2E/DX2 ! ! A5 A(6,1,8) 101.0356 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.6894 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6693 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.4629 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.4694 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.384 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.8373 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.6597 estimate D2E/DX2 ! ! A13 A(4,3,10) 91.3827 estimate D2E/DX2 ! ! A14 A(4,3,11) 101.0935 estimate D2E/DX2 ! ! A15 A(10,3,11) 114.6765 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3839 estimate D2E/DX2 ! ! A17 A(3,4,12) 101.0933 estimate D2E/DX2 ! ! A18 A(3,4,13) 91.3828 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.6599 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.8372 estimate D2E/DX2 ! ! A21 A(12,4,13) 114.6765 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6693 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.4694 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.4629 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3852 estimate D2E/DX2 ! ! A26 A(1,6,15) 101.0357 estimate D2E/DX2 ! ! A27 A(1,6,16) 91.3988 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.6458 estimate D2E/DX2 ! ! A29 A(5,6,16) 118.8607 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.6894 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.7636 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 93.8949 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 34.4318 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -166.9097 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -175.9763 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -17.3178 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0007 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -124.3625 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 120.1409 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1395 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 115.4973 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0007 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 124.3639 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0007 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -115.4959 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 64.7624 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -34.4053 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 176.053 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -93.8948 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 166.9375 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 17.3957 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0007 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 124.4031 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -120.1102 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 120.1116 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -115.4859 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0007 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -124.4017 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0007 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 115.4874 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -64.763 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 93.8942 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -176.0534 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -17.3962 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 34.4047 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -166.938 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 64.763 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 175.9759 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -34.4323 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -93.8955 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 17.3173 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 166.9092 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069937 1.206340 0.178440 2 6 0 1.389759 0.000003 -0.414070 3 6 0 1.069982 -1.206380 0.178326 4 6 0 -1.069969 -1.206388 0.178337 5 6 0 -1.389759 -0.000014 -0.414070 6 6 0 -1.069950 1.206332 0.178429 7 1 0 1.096158 1.280904 1.249745 8 1 0 1.275507 2.123960 -0.340260 9 1 0 1.567794 0.000114 -1.475636 10 1 0 1.095910 -1.280502 1.249704 11 1 0 1.276619 -2.124125 -0.339732 12 1 0 -1.276601 -2.124141 -0.339708 13 1 0 -1.095888 -1.280496 1.249716 14 1 0 -1.567794 0.000085 -1.475636 15 1 0 -1.275525 2.123944 -0.340284 16 1 0 -1.096179 1.280910 1.249733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224974 2.802961 2.139951 0.000000 5 C 2.802938 2.779519 2.802959 1.381503 0.000000 6 C 2.139887 2.802937 3.224979 2.412720 1.381522 7 H 1.074217 2.120187 2.708359 3.467946 3.254046 8 H 1.073935 2.128308 3.376735 4.106266 3.408865 9 H 2.106848 1.076391 2.106901 3.339022 3.142299 10 H 2.707889 2.119949 1.074252 2.417509 3.253666 11 H 3.376865 2.128437 1.073936 2.572375 3.409831 12 H 4.106924 3.409838 2.572372 1.073936 2.128438 13 H 3.467388 3.253660 2.417512 1.074252 2.119947 14 H 3.338958 3.142299 3.339013 2.106901 1.076391 15 H 2.571432 3.408858 4.106266 3.376734 2.128307 16 H 2.417703 3.254052 3.467965 2.708363 2.120188 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571430 1.808598 0.000000 9 H 3.338950 3.048043 2.425950 0.000000 10 H 3.467408 2.561406 3.761729 3.047971 0.000000 11 H 4.106923 3.762078 4.248085 2.426407 1.808497 12 H 3.376866 4.444174 4.955767 3.727382 2.977711 13 H 2.707885 3.371326 4.443182 4.020287 2.191798 14 H 2.106848 4.020552 3.726162 3.135587 4.020285 15 H 1.073935 2.977211 2.551032 3.726142 4.443199 16 H 1.074217 2.192337 2.977199 4.020550 3.371363 11 12 13 14 15 11 H 0.000000 12 H 2.553220 0.000000 13 H 2.977724 1.808497 0.000000 14 H 3.727362 2.426410 3.047971 0.000000 15 H 4.955757 4.248085 3.761726 2.425947 0.000000 16 H 4.444191 3.762080 2.561406 3.048043 1.808598 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 -1.069937 -1.206340 0.178440 2 6 0 -1.389759 -0.000003 -0.414070 3 6 0 -1.069982 1.206380 0.178326 4 6 0 1.069969 1.206388 0.178337 5 6 0 1.389759 0.000014 -0.414070 6 6 0 1.069950 -1.206332 0.178429 7 1 0 -1.096158 -1.280904 1.249745 8 1 0 -1.275507 -2.123960 -0.340260 9 1 0 -1.567794 -0.000114 -1.475636 10 1 0 -1.095910 1.280502 1.249704 11 1 0 -1.276619 2.124125 -0.339732 12 1 0 1.276601 2.124141 -0.339708 13 1 0 1.095888 1.280496 1.249716 14 1 0 1.567794 -0.000085 -1.475636 15 1 0 1.275525 -2.123944 -0.340284 16 1 0 1.096179 -1.280910 1.249733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349055 3.7587303 2.3802583 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 228.8299857704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590131. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.877603399 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0001 ********************************************************************** 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 -- -11.22623 -11.22620 -11.22616 -11.22613 -11.20750 Alpha occ. eigenvalues -- -11.20746 -1.08915 -1.03570 -0.94295 -0.87557 Alpha occ. eigenvalues -- -0.77611 -0.72491 -0.66037 -0.62311 -0.60960 Alpha occ. eigenvalues -- -0.56135 -0.54111 -0.52396 -0.50573 -0.48234 Alpha occ. eigenvalues -- -0.48043 -0.31044 -0.28754 Alpha virt. eigenvalues -- 0.14208 0.16581 0.23720 0.26148 0.27576 Alpha virt. eigenvalues -- 0.29359 0.31683 0.32717 0.33610 0.35515 Alpha virt. eigenvalues -- 0.37447 0.39323 0.40066 0.42353 0.49604 Alpha virt. eigenvalues -- 0.54043 0.59649 0.67065 0.70477 0.75582 Alpha virt. eigenvalues -- 0.75603 0.76078 0.81227 0.81923 0.85124 Alpha virt. eigenvalues -- 0.85846 0.90323 0.92356 0.97717 0.98840 Alpha virt. eigenvalues -- 1.04222 1.05979 1.10414 1.13589 1.14901 Alpha virt. eigenvalues -- 1.16641 1.17402 1.18135 1.18641 1.20725 Alpha virt. eigenvalues -- 1.22731 1.23644 1.26021 1.31267 1.38308 Alpha virt. eigenvalues -- 1.38397 1.46955 1.48018 1.55423 1.69843 Alpha virt. eigenvalues -- 1.80036 1.82430 1.83244 1.90539 1.95294 Alpha virt. eigenvalues -- 2.02452 2.07496 2.11956 2.16334 2.21442 Alpha virt. eigenvalues -- 2.28466 2.35189 2.37096 2.39713 2.41053 Alpha virt. eigenvalues -- 2.41359 2.50001 2.52099 2.59947 2.60579 Alpha virt. eigenvalues -- 2.65465 2.68025 2.71799 2.86049 2.87427 Alpha virt. eigenvalues -- 2.94109 2.95364 3.14055 3.19689 3.23686 Alpha virt. eigenvalues -- 3.29259 4.56819 4.70017 4.74912 4.83435 Alpha virt. eigenvalues -- 4.85543 4.97791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154038 0.542383 -0.059528 -0.030344 -0.036523 0.111709 2 C 0.542383 4.901045 0.542393 -0.036504 -0.071430 -0.036523 3 C -0.059528 0.542393 5.153910 0.111773 -0.036503 -0.030344 4 C -0.030344 -0.036504 0.111773 5.153908 0.542393 -0.059528 5 C -0.036523 -0.071430 -0.036503 0.542393 4.901045 0.542382 6 C 0.111709 -0.036523 -0.030344 -0.059528 0.542382 5.154040 7 H 0.398817 -0.041945 -0.002168 0.001038 -0.000683 -0.019372 8 H 0.394221 -0.034635 0.003897 0.000277 0.000305 -0.011145 9 H -0.044912 0.405323 -0.044901 0.000498 -0.000795 0.000504 10 H -0.002168 -0.041996 0.398830 -0.019399 -0.000684 0.001042 11 H 0.003897 -0.034608 0.394205 -0.011123 0.000303 0.000277 12 H 0.000277 0.000303 -0.011124 0.394205 -0.034608 0.003897 13 H 0.001042 -0.000684 -0.019399 0.398830 -0.041996 -0.002168 14 H 0.000504 -0.000795 0.000498 -0.044901 0.405323 -0.044911 15 H -0.011145 0.000305 0.000277 0.003897 -0.034635 0.394221 16 H -0.019372 -0.000683 0.001038 -0.002168 -0.041944 0.398817 7 8 9 10 11 12 1 C 0.398817 0.394221 -0.044912 -0.002168 0.003897 0.000277 2 C -0.041945 -0.034635 0.405323 -0.041996 -0.034608 0.000303 3 C -0.002168 0.003897 -0.044901 0.398830 0.394205 -0.011124 4 C 0.001038 0.000277 0.000498 -0.019399 -0.011123 0.394205 5 C -0.000683 0.000305 -0.000795 -0.000684 0.000303 -0.034608 6 C -0.019372 -0.011145 0.000504 0.001042 0.000277 0.003897 7 H 0.506378 -0.027905 0.003557 0.002201 -0.000068 -0.000012 8 H -0.027905 0.495352 -0.003725 -0.000068 -0.000122 -0.000002 9 H 0.003557 -0.003725 0.520688 0.003560 -0.003722 -0.000002 10 H 0.002201 -0.000068 0.003560 0.506513 -0.027916 0.000561 11 H -0.000068 -0.000122 -0.003722 -0.027916 0.495331 -0.000643 12 H -0.000012 -0.000002 -0.000002 0.000561 -0.000643 0.495330 13 H -0.000171 -0.000012 -0.000024 -0.003456 0.000561 -0.027916 14 H -0.000024 -0.000002 0.000012 -0.000024 -0.000002 -0.003722 15 H 0.000560 -0.000650 -0.000002 -0.000012 -0.000002 -0.000122 16 H -0.003453 0.000560 -0.000024 -0.000171 -0.000012 -0.000068 13 14 15 16 1 C 0.001042 0.000504 -0.011145 -0.019372 2 C -0.000684 -0.000795 0.000305 -0.000683 3 C -0.019399 0.000498 0.000277 0.001038 4 C 0.398830 -0.044901 0.003897 -0.002168 5 C -0.041996 0.405323 -0.034635 -0.041944 6 C -0.002168 -0.044911 0.394221 0.398817 7 H -0.000171 -0.000024 0.000560 -0.003453 8 H -0.000012 -0.000002 -0.000650 0.000560 9 H -0.000024 0.000012 -0.000002 -0.000024 10 H -0.003456 -0.000024 -0.000012 -0.000171 11 H 0.000561 -0.000002 -0.000002 -0.000012 12 H -0.027916 -0.003722 -0.000122 -0.000068 13 H 0.506514 0.003560 -0.000068 0.002201 14 H 0.003560 0.520688 -0.003725 0.003557 15 H -0.000068 -0.003725 0.495352 -0.027905 16 H 0.002201 0.003557 -0.027905 0.506378 Mulliken charges: 1 1 C -0.402897 2 C -0.091949 3 C -0.402854 4 C -0.402853 5 C -0.091949 6 C -0.402898 7 H 0.183248 8 H 0.183654 9 H 0.163965 10 H 0.183187 11 H 0.183647 12 H 0.183647 13 H 0.183186 14 H 0.163965 15 H 0.183654 16 H 0.183249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035995 2 C 0.072016 3 C -0.036021 4 C -0.036020 5 C 0.072016 6 C -0.035995 Electronic spatial extent (au): = 587.0036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.1106 Tot= 0.1106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2272 YY= -35.5960 ZZ= -35.7922 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6888 YY= 2.9425 ZZ= 2.7463 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0004 ZZZ= 1.3224 XYY= 0.0000 XXY= 0.0087 XXZ= -2.3550 XZZ= 0.0000 YZZ= -0.0050 YYZ= -1.5557 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1767 YYYY= -310.8924 ZZZZ= -92.0373 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= -0.0023 XXYY= -117.4322 XXZZ= -76.3355 YYZZ= -68.8512 XXYZ= -0.0055 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288299857704D+02 E-N=-9.995596217961D+02 KE= 2.328445493406D+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 0.001046753 -0.000206265 -0.000239006 2 6 0.007159748 0.000018094 0.001580462 3 6 0.001092410 0.000199746 -0.000130308 4 6 -0.001092407 0.000199746 -0.000130238 5 6 -0.007159746 0.000018152 0.001580457 6 6 -0.001046754 -0.000206262 -0.000239065 7 1 0.000636046 0.000418076 0.000575724 8 1 0.001539720 0.001118149 -0.000217819 9 1 -0.000476491 -0.000004780 -0.001868510 10 1 0.000640275 -0.000432058 0.000557362 11 1 0.001479584 -0.001110908 -0.000257903 12 1 -0.001479540 -0.001110870 -0.000257982 13 1 -0.000640302 -0.000432167 0.000557358 14 1 0.000476487 -0.000004807 -0.001868510 15 1 -0.001539762 0.001118179 -0.000217744 16 1 -0.000636019 0.000417972 0.000575722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007159748 RMS 0.001694359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006576706 RMS 0.001305870 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 --- 0.00676 0.01524 0.02412 0.02454 0.03765 Eigenvalues --- 0.04413 0.04588 0.05552 0.05666 0.06233 Eigenvalues --- 0.06399 0.06678 0.06694 0.06903 0.07407 Eigenvalues --- 0.07984 0.08083 0.08282 0.08318 0.08324 Eigenvalues --- 0.08817 0.10018 0.11741 0.14991 0.15009 Eigenvalues --- 0.15962 0.19306 0.22146 0.36434 0.36434 Eigenvalues --- 0.36698 0.36698 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43670 0.46377 Eigenvalues --- 0.48317 0.48827 RFO step: Lambda=-1.87917739D-03 EMin= 6.75761665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02765352 RMS(Int)= 0.00011177 Iteration 2 RMS(Cart)= 0.00010032 RMS(Int)= 0.00006467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.00199 0.00000 0.00405 0.00405 2.61475 R2 4.04380 0.00658 0.00000 0.09540 0.09540 4.13920 R3 2.02998 0.00062 0.00000 0.00168 0.00168 2.03165 R4 2.02944 0.00136 0.00000 0.00367 0.00367 2.03311 R5 2.61066 0.00202 0.00000 0.00412 0.00412 2.61478 R6 2.03408 0.00176 0.00000 0.00482 0.00482 2.03890 R7 4.04392 0.00654 0.00000 0.09522 0.09522 4.13914 R8 2.03004 0.00060 0.00000 0.00163 0.00163 2.03167 R9 2.02944 0.00136 0.00000 0.00368 0.00368 2.03312 R10 2.61066 0.00202 0.00000 0.00412 0.00412 2.61478 R11 2.02944 0.00136 0.00000 0.00368 0.00368 2.03312 R12 2.03004 0.00060 0.00000 0.00163 0.00163 2.03167 R13 2.61070 0.00199 0.00000 0.00405 0.00405 2.61475 R14 2.03408 0.00176 0.00000 0.00482 0.00482 2.03890 R15 2.02944 0.00136 0.00000 0.00367 0.00367 2.03311 R16 2.02998 0.00062 0.00000 0.00168 0.00168 2.03165 A1 1.80441 0.00092 0.00000 0.01349 0.01346 1.81787 A2 2.07451 -0.00004 0.00000 -0.00317 -0.00325 2.07126 A3 2.08822 -0.00049 0.00000 -0.00343 -0.00362 2.08459 A4 1.59521 -0.00050 0.00000 -0.00055 -0.00052 1.59470 A5 1.76340 0.00092 0.00000 0.01101 0.01101 1.77442 A6 2.00171 -0.00017 0.00000 -0.00606 -0.00613 1.99558 A7 2.12353 -0.00096 0.00000 -0.00320 -0.00335 2.12018 A8 2.05011 0.00028 0.00000 -0.00323 -0.00337 2.04675 A9 2.05023 0.00028 0.00000 -0.00326 -0.00340 2.04683 A10 1.80439 0.00092 0.00000 0.01352 0.01349 1.81788 A11 2.07410 -0.00002 0.00000 -0.00285 -0.00292 2.07118 A12 2.08846 -0.00050 0.00000 -0.00367 -0.00385 2.08461 A13 1.59493 -0.00049 0.00000 -0.00045 -0.00042 1.59451 A14 1.76441 0.00088 0.00000 0.01041 0.01042 1.77483 A15 2.00148 -0.00016 0.00000 -0.00591 -0.00598 1.99550 A16 1.80439 0.00092 0.00000 0.01352 0.01349 1.81788 A17 1.76441 0.00088 0.00000 0.01041 0.01042 1.77483 A18 1.59493 -0.00049 0.00000 -0.00045 -0.00042 1.59452 A19 2.08846 -0.00050 0.00000 -0.00367 -0.00385 2.08461 A20 2.07410 -0.00002 0.00000 -0.00285 -0.00292 2.07118 A21 2.00148 -0.00016 0.00000 -0.00591 -0.00598 1.99550 A22 2.12353 -0.00096 0.00000 -0.00320 -0.00335 2.12018 A23 2.05023 0.00028 0.00000 -0.00326 -0.00340 2.04683 A24 2.05011 0.00028 0.00000 -0.00323 -0.00337 2.04675 A25 1.80441 0.00092 0.00000 0.01349 0.01345 1.81787 A26 1.76341 0.00092 0.00000 0.01101 0.01101 1.77442 A27 1.59521 -0.00050 0.00000 -0.00055 -0.00052 1.59470 A28 2.08821 -0.00049 0.00000 -0.00343 -0.00362 2.08459 A29 2.07451 -0.00004 0.00000 -0.00318 -0.00325 2.07126 A30 2.00171 -0.00017 0.00000 -0.00606 -0.00613 1.99558 D1 -1.13034 0.00139 0.00000 0.02651 0.02651 -1.10383 D2 1.63878 0.00027 0.00000 -0.00343 -0.00343 1.63535 D3 0.60095 0.00134 0.00000 0.03286 0.03282 0.63377 D4 -2.91312 0.00022 0.00000 0.00292 0.00289 -2.91023 D5 -3.07137 -0.00016 0.00000 0.00495 0.00498 -3.06638 D6 -0.30225 -0.00128 0.00000 -0.02499 -0.02495 -0.32720 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.17054 -0.00021 0.00000 -0.00625 -0.00633 -2.17687 D9 2.09685 -0.00003 0.00000 -0.00122 -0.00126 2.09560 D10 -2.09683 0.00003 0.00000 0.00122 0.00125 -2.09558 D11 2.01581 -0.00018 0.00000 -0.00503 -0.00508 2.01073 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.17056 0.00021 0.00000 0.00624 0.00633 2.17689 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.01578 0.00018 0.00000 0.00502 0.00507 -2.01071 D16 1.13032 -0.00139 0.00000 -0.02649 -0.02649 1.10383 D17 -0.60049 -0.00135 0.00000 -0.03308 -0.03305 -0.63353 D18 3.07270 0.00011 0.00000 -0.00575 -0.00579 3.06692 D19 -1.63877 -0.00027 0.00000 0.00345 0.00344 -1.63533 D20 2.91361 -0.00023 0.00000 -0.00315 -0.00312 2.91049 D21 0.30361 0.00123 0.00000 0.02419 0.02414 0.32775 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.17124 0.00018 0.00000 0.00577 0.00585 2.17709 D24 -2.09632 0.00001 0.00000 0.00085 0.00088 -2.09544 D25 2.09634 -0.00001 0.00000 -0.00085 -0.00088 2.09546 D26 -2.01561 0.00017 0.00000 0.00492 0.00497 -2.01064 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.17122 -0.00018 0.00000 -0.00577 -0.00585 -2.17707 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01563 -0.00017 0.00000 -0.00492 -0.00498 2.01066 D31 -1.13033 0.00139 0.00000 0.02650 0.02649 -1.10384 D32 1.63876 0.00027 0.00000 -0.00344 -0.00344 1.63533 D33 -3.07271 -0.00011 0.00000 0.00576 0.00579 -3.06692 D34 -0.30362 -0.00123 0.00000 -0.02418 -0.02414 -0.32776 D35 0.60048 0.00135 0.00000 0.03309 0.03305 0.63353 D36 -2.91362 0.00023 0.00000 0.00315 0.00312 -2.91049 D37 1.13033 -0.00139 0.00000 -0.02651 -0.02650 1.10383 D38 3.07136 0.00016 0.00000 -0.00495 -0.00498 3.06638 D39 -0.60096 -0.00134 0.00000 -0.03286 -0.03282 -0.63378 D40 -1.63879 -0.00027 0.00000 0.00343 0.00343 -1.63536 D41 0.30224 0.00128 0.00000 0.02500 0.02495 0.32720 D42 2.91311 -0.00022 0.00000 -0.00292 -0.00289 2.91023 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.088206 0.001800 NO RMS Displacement 0.027639 0.001200 NO Predicted change in Energy=-9.669736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095180 1.207140 0.176406 2 6 0 1.433580 0.000010 -0.409133 3 6 0 1.095175 -1.207095 0.176491 4 6 0 -1.095163 -1.207104 0.176499 5 6 0 -1.433580 -0.000006 -0.409133 6 6 0 -1.095193 1.207131 0.176399 7 1 0 1.120870 1.285704 1.248329 8 1 0 1.312737 2.125118 -0.340796 9 1 0 1.614470 0.000021 -1.472801 10 1 0 1.120675 -1.285445 1.248443 11 1 0 1.313175 -2.125136 -0.340422 12 1 0 -1.313156 -2.125152 -0.340405 13 1 0 -1.120657 -1.285444 1.248452 14 1 0 -1.614470 -0.000004 -1.472801 15 1 0 -1.312756 2.125102 -0.340812 16 1 0 -1.120888 1.285705 1.248320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383667 0.000000 3 C 2.414235 1.383682 0.000000 4 C 3.259781 2.862626 2.190338 0.000000 5 C 2.862636 2.867161 2.862625 1.383682 0.000000 6 C 2.190372 2.862635 3.259785 2.414235 1.383667 7 H 1.075104 2.120843 2.713585 3.503386 3.305366 8 H 1.075878 2.129638 3.379136 4.143582 3.473195 9 H 2.108716 1.078940 2.108782 3.394032 3.228313 10 H 2.713465 2.120816 1.075114 2.462750 3.305167 11 H 3.379157 2.129663 1.075882 2.628703 3.473552 12 H 4.143832 3.473557 2.628701 1.075882 2.129664 13 H 3.503168 3.305163 2.462753 1.075114 2.120815 14 H 3.394007 3.228313 3.394026 2.108782 1.078940 15 H 2.628369 3.473190 4.143583 3.379136 2.129637 16 H 2.462951 3.305370 3.503400 2.713588 2.120844 6 7 8 9 10 6 C 0.000000 7 H 2.462953 0.000000 8 H 2.628367 1.807413 0.000000 9 H 3.394002 3.049782 2.426627 0.000000 10 H 3.503182 2.571149 3.767560 3.049824 0.000000 11 H 4.143832 3.767618 4.250254 2.426799 1.807383 12 H 3.379157 4.481350 4.996009 3.790735 3.025406 13 H 2.713462 3.411047 4.480964 4.066762 2.241332 14 H 2.108716 4.066900 3.790267 3.228941 4.066762 15 H 1.075878 3.025308 2.625492 3.790254 4.480977 16 H 1.075104 2.241758 3.025299 4.066899 3.411073 11 12 13 14 15 11 H 0.000000 12 H 2.626331 0.000000 13 H 3.025416 1.807383 0.000000 14 H 3.790722 2.426801 3.049824 0.000000 15 H 4.996003 4.250254 3.767558 2.426625 0.000000 16 H 4.481362 3.767620 2.571149 3.049782 1.807413 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 -1.095182 -1.207118 0.176174 2 6 0 -1.433580 0.000013 -0.409365 3 6 0 -1.095173 1.207117 0.176259 4 6 0 1.095165 1.207122 0.176267 5 6 0 1.433580 0.000023 -0.409365 6 6 0 1.095190 -1.207113 0.176166 7 1 0 -1.120872 -1.285682 1.248096 8 1 0 -1.312741 -2.125095 -0.341028 9 1 0 -1.614470 0.000003 -1.473033 10 1 0 -1.120672 1.285467 1.248211 11 1 0 -1.313171 2.125159 -0.340655 12 1 0 1.313160 2.125169 -0.340638 13 1 0 1.120659 1.285462 1.248220 14 1 0 1.614470 0.000021 -1.473033 15 1 0 1.312751 -2.125085 -0.341045 16 1 0 1.120886 -1.285687 1.248088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349875 3.5895527 2.3079460 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 226.7750206338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-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\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878138212 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0006 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 0.002085770 0.001079413 0.000465478 2 6 -0.005471018 0.000005669 -0.001621325 3 6 0.002094480 -0.001079991 0.000484846 4 6 -0.002094455 -0.001080030 0.000484898 5 6 0.005471019 0.000005827 -0.001621324 6 6 -0.002085795 0.001079374 0.000465425 7 1 -0.001393024 0.000157638 0.000244121 8 1 0.000016407 0.000097376 0.000066086 9 1 0.000340325 -0.000006756 0.000067223 10 1 -0.001380626 -0.000157869 0.000237140 11 1 -0.000007416 -0.000095471 0.000056431 12 1 0.000007404 -0.000095433 0.000056355 13 1 0.001380631 -0.000157941 0.000237115 14 1 -0.000340327 -0.000006786 0.000067224 15 1 -0.000016395 0.000097413 0.000066159 16 1 0.001393019 0.000157567 0.000244147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471019 RMS 0.001417751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001912086 RMS 0.000673350 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= -5.35D-04 DEPred=-9.67D-04 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1834D-01 Trust test= 5.53D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01505 0.02422 0.02474 0.04219 Eigenvalues --- 0.04439 0.04510 0.05498 0.05683 0.06257 Eigenvalues --- 0.06422 0.06705 0.06972 0.07357 0.07505 Eigenvalues --- 0.07969 0.08087 0.08364 0.08372 0.08866 Eigenvalues --- 0.09173 0.10138 0.11662 0.14841 0.14864 Eigenvalues --- 0.16128 0.19354 0.23342 0.36251 0.36434 Eigenvalues --- 0.36598 0.36698 0.36700 0.36702 0.36727 Eigenvalues --- 0.36737 0.36737 0.36737 0.43932 0.46504 Eigenvalues --- 0.48204 0.48262 RFO step: Lambda=-1.38780246D-04 EMin= 6.57999398D-03 Quartic linear search produced a step of -0.29893. Iteration 1 RMS(Cart)= 0.00713801 RMS(Int)= 0.00003102 Iteration 2 RMS(Cart)= 0.00004152 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61475 0.00087 -0.00121 0.00275 0.00154 2.61629 R2 4.13920 -0.00185 -0.02852 0.01476 -0.01376 4.12545 R3 2.03165 0.00022 -0.00050 0.00105 0.00054 2.03220 R4 2.03311 0.00005 -0.00110 0.00147 0.00037 2.03348 R5 2.61478 0.00086 -0.00123 0.00277 0.00154 2.61632 R6 2.03890 -0.00001 -0.00144 0.00177 0.00033 2.03923 R7 4.13914 -0.00186 -0.02846 0.01462 -0.01384 4.12530 R8 2.03167 0.00022 -0.00049 0.00102 0.00053 2.03220 R9 2.03312 0.00005 -0.00110 0.00147 0.00037 2.03349 R10 2.61478 0.00086 -0.00123 0.00277 0.00154 2.61632 R11 2.03312 0.00005 -0.00110 0.00147 0.00037 2.03349 R12 2.03167 0.00022 -0.00049 0.00102 0.00053 2.03220 R13 2.61475 0.00087 -0.00121 0.00275 0.00154 2.61629 R14 2.03890 -0.00001 -0.00144 0.00177 0.00033 2.03923 R15 2.03311 0.00005 -0.00110 0.00147 0.00037 2.03348 R16 2.03165 0.00022 -0.00050 0.00105 0.00054 2.03220 A1 1.81787 -0.00084 -0.00402 -0.00359 -0.00758 1.81029 A2 2.07126 0.00051 0.00097 0.00286 0.00380 2.07506 A3 2.08459 0.00015 0.00108 0.00087 0.00199 2.08658 A4 1.59470 -0.00047 0.00015 -0.00640 -0.00624 1.58845 A5 1.77442 0.00024 -0.00329 0.00476 0.00146 1.77588 A6 1.99558 -0.00008 0.00183 -0.00103 0.00081 1.99638 A7 2.12018 0.00191 0.00100 0.00407 0.00507 2.12525 A8 2.04675 -0.00073 0.00101 -0.00028 0.00071 2.04746 A9 2.04683 -0.00074 0.00102 -0.00034 0.00066 2.04749 A10 1.81788 -0.00084 -0.00403 -0.00356 -0.00756 1.81031 A11 2.07118 0.00051 0.00087 0.00301 0.00385 2.07504 A12 2.08461 0.00015 0.00115 0.00077 0.00195 2.08656 A13 1.59451 -0.00046 0.00012 -0.00627 -0.00615 1.58837 A14 1.77483 0.00022 -0.00311 0.00439 0.00127 1.77610 A15 1.99550 -0.00007 0.00179 -0.00094 0.00085 1.99635 A16 1.81788 -0.00084 -0.00403 -0.00356 -0.00756 1.81031 A17 1.77483 0.00022 -0.00311 0.00439 0.00127 1.77610 A18 1.59452 -0.00046 0.00012 -0.00627 -0.00615 1.58837 A19 2.08461 0.00015 0.00115 0.00077 0.00195 2.08656 A20 2.07118 0.00051 0.00087 0.00301 0.00385 2.07503 A21 1.99550 -0.00007 0.00179 -0.00094 0.00085 1.99635 A22 2.12018 0.00191 0.00100 0.00407 0.00507 2.12525 A23 2.04683 -0.00074 0.00102 -0.00034 0.00066 2.04749 A24 2.04675 -0.00073 0.00101 -0.00028 0.00071 2.04746 A25 1.81787 -0.00084 -0.00402 -0.00359 -0.00758 1.81029 A26 1.77442 0.00024 -0.00329 0.00476 0.00146 1.77588 A27 1.59470 -0.00047 0.00015 -0.00640 -0.00624 1.58845 A28 2.08459 0.00015 0.00108 0.00087 0.00199 2.08658 A29 2.07126 0.00051 0.00097 0.00286 0.00380 2.07507 A30 1.99558 -0.00008 0.00183 -0.00103 0.00081 1.99638 D1 -1.10383 -0.00066 -0.00792 -0.00519 -0.01311 -1.11694 D2 1.63535 0.00036 0.00102 0.00424 0.00527 1.64062 D3 0.63377 -0.00154 -0.00981 -0.01395 -0.02377 0.61000 D4 -2.91023 -0.00052 -0.00086 -0.00453 -0.00539 -2.91563 D5 -3.06638 -0.00043 -0.00149 -0.00903 -0.01053 -3.07691 D6 -0.32720 0.00059 0.00746 0.00039 0.00785 -0.31935 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.17687 0.00008 0.00189 -0.00159 0.00034 -2.17653 D9 2.09560 0.00025 0.00038 0.00042 0.00083 2.09643 D10 -2.09558 -0.00025 -0.00037 -0.00042 -0.00083 -2.09641 D11 2.01073 -0.00016 0.00152 -0.00201 -0.00049 2.01024 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.17689 -0.00008 -0.00189 0.00158 -0.00035 2.17654 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.01071 0.00016 -0.00152 0.00200 0.00048 -2.01023 D16 1.10383 0.00066 0.00792 0.00520 0.01312 1.11695 D17 -0.63353 0.00153 0.00988 0.01375 0.02364 -0.60989 D18 3.06692 0.00041 0.00173 0.00855 0.01029 3.07721 D19 -1.63533 -0.00036 -0.00103 -0.00424 -0.00527 -1.64061 D20 2.91049 0.00051 0.00093 0.00432 0.00525 2.91574 D21 0.32775 -0.00061 -0.00722 -0.00089 -0.00810 0.31965 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.17709 -0.00009 -0.00175 0.00131 -0.00047 2.17662 D24 -2.09544 -0.00025 -0.00026 -0.00062 -0.00092 -2.09636 D25 2.09546 0.00025 0.00026 0.00061 0.00091 2.09637 D26 -2.01064 0.00016 -0.00149 0.00193 0.00044 -2.01020 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.17707 0.00009 0.00175 -0.00131 0.00047 -2.17661 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01066 -0.00016 0.00149 -0.00193 -0.00045 2.01021 D31 -1.10384 -0.00066 -0.00792 -0.00520 -0.01312 -1.11695 D32 1.63533 0.00036 0.00103 0.00424 0.00527 1.64060 D33 -3.06692 -0.00041 -0.00173 -0.00855 -0.01029 -3.07721 D34 -0.32776 0.00061 0.00721 0.00089 0.00810 -0.31966 D35 0.63353 -0.00153 -0.00988 -0.01375 -0.02364 0.60989 D36 -2.91049 -0.00051 -0.00093 -0.00431 -0.00525 -2.91574 D37 1.10383 0.00066 0.00792 0.00519 0.01311 1.11694 D38 3.06638 0.00043 0.00149 0.00903 0.01053 3.07691 D39 -0.63378 0.00154 0.00981 0.01396 0.02377 -0.61000 D40 -1.63536 -0.00036 -0.00103 -0.00423 -0.00527 -1.64062 D41 0.32720 -0.00059 -0.00746 -0.00039 -0.00785 0.31935 D42 2.91023 0.00052 0.00086 0.00453 0.00540 2.91562 Item Value Threshold Converged? Maximum Force 0.001912 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.025751 0.001800 NO RMS Displacement 0.007148 0.001200 NO Predicted change in Energy=-1.724733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091540 1.209576 0.176778 2 6 0 1.419954 0.000011 -0.411342 3 6 0 1.091514 -1.209502 0.176909 4 6 0 -1.091501 -1.209512 0.176914 5 6 0 -1.419954 -0.000004 -0.411342 6 6 0 -1.091552 1.209566 0.176772 7 1 0 1.110525 1.288057 1.249135 8 1 0 1.310679 2.127748 -0.339818 9 1 0 1.602384 -0.000028 -1.474925 10 1 0 1.110411 -1.287817 1.249281 11 1 0 1.310895 -2.127727 -0.339498 12 1 0 -1.310875 -2.127742 -0.339485 13 1 0 -1.110394 -1.287819 1.249287 14 1 0 -1.602384 -0.000051 -1.474925 15 1 0 -1.310699 2.127733 -0.339830 16 1 0 -1.110542 1.288055 1.249128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384481 0.000000 3 C 2.419078 1.384498 0.000000 4 C 3.258473 2.848929 2.183014 0.000000 5 C 2.848959 2.839907 2.848928 1.384498 0.000000 6 C 2.183092 2.848959 3.258477 2.419078 1.384481 7 H 1.075393 2.124145 2.718057 3.498060 3.289317 8 H 1.076073 2.131741 3.384121 4.144246 3.462484 9 H 2.110030 1.079115 2.110064 3.383554 3.204019 10 H 2.718012 2.124144 1.075394 2.450411 3.289206 11 H 3.384117 2.131742 1.076076 2.623224 3.462643 12 H 4.144371 3.462646 2.623222 1.076076 2.131743 13 H 3.497966 3.289203 2.450413 1.075394 2.124143 14 H 3.383570 3.204019 3.383550 2.110064 1.079115 15 H 2.623099 3.462481 4.144247 3.384121 2.131740 16 H 2.450563 3.289320 3.498070 2.718059 2.124146 6 7 8 9 10 6 C 0.000000 7 H 2.450564 0.000000 8 H 2.623097 1.808290 0.000000 9 H 3.383566 3.053128 2.429196 0.000000 10 H 3.497976 2.575874 3.772456 3.053151 0.000000 11 H 4.144371 3.772464 4.255475 2.429251 1.808276 12 H 3.384117 4.478233 4.998173 3.781992 3.015340 13 H 2.718010 3.401120 4.478051 4.054491 2.220804 14 H 2.110030 4.054577 3.781790 3.204769 4.054491 15 H 1.076073 3.015325 2.621377 3.781780 4.478060 16 H 1.075392 2.221067 3.015318 4.054577 3.401139 11 12 13 14 15 11 H 0.000000 12 H 2.621770 0.000000 13 H 3.015348 1.808276 0.000000 14 H 3.781983 2.429253 3.053151 0.000000 15 H 4.998169 4.255475 3.772454 2.429194 0.000000 16 H 4.478242 3.772465 2.575874 3.053128 1.808290 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 -1.091542 -1.209547 0.176854 2 6 0 -1.419954 0.000018 -0.411266 3 6 0 -1.091511 1.209531 0.176985 4 6 0 1.091503 1.209536 0.176991 5 6 0 1.419954 0.000028 -0.411266 6 6 0 1.091550 -1.209542 0.176849 7 1 0 -1.110527 -1.288028 1.249211 8 1 0 -1.310683 -2.127719 -0.339741 9 1 0 -1.602384 0.000058 -1.474848 10 1 0 -1.110408 1.287846 1.249357 11 1 0 -1.310890 2.127756 -0.339421 12 1 0 1.310879 2.127766 -0.339409 13 1 0 1.110396 1.287843 1.249364 14 1 0 1.602384 0.000074 -1.474848 15 1 0 1.310694 -2.127709 -0.339754 16 1 0 1.110539 -1.288031 1.249205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180363 3.6267097 2.3202405 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 227.0332340346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-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\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878336667 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0006 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 0.001529510 -0.000547145 -0.000173574 2 6 -0.001373697 0.000009126 0.000402179 3 6 0.001520119 0.000540847 -0.000167700 4 6 -0.001520115 0.000540812 -0.000167685 5 6 0.001373698 0.000009213 0.000402180 6 6 -0.001529514 -0.000547180 -0.000173591 7 1 -0.000412700 -0.000061948 -0.000174425 8 1 0.000053004 -0.000222254 0.000024832 9 1 -0.000009378 -0.000002910 0.000241913 10 1 -0.000402525 0.000062100 -0.000175604 11 1 0.000040877 0.000222225 0.000022380 12 1 -0.000040903 0.000222253 0.000022323 13 1 0.000402528 0.000062037 -0.000175622 14 1 0.000009377 -0.000002941 0.000241913 15 1 -0.000052980 -0.000222226 0.000024888 16 1 0.000412696 -0.000062009 -0.000174408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529514 RMS 0.000574220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027295 RMS 0.000268155 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= -1.98D-04 DEPred=-1.72D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 8.4853D-01 2.0709D-01 Trust test= 1.15D+00 RLast= 6.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00664 0.01515 0.02414 0.02461 0.03081 Eigenvalues --- 0.04395 0.04539 0.05499 0.05628 0.06252 Eigenvalues --- 0.06444 0.06697 0.06916 0.07384 0.07528 Eigenvalues --- 0.07947 0.08080 0.08333 0.08353 0.08867 Eigenvalues --- 0.09225 0.10081 0.11184 0.14940 0.14960 Eigenvalues --- 0.16022 0.19334 0.22805 0.36434 0.36454 Eigenvalues --- 0.36698 0.36700 0.36702 0.36718 0.36737 Eigenvalues --- 0.36737 0.36737 0.36965 0.43858 0.46469 Eigenvalues --- 0.48297 0.54521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.43748359D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11945 -0.11945 Iteration 1 RMS(Cart)= 0.00246157 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61629 -0.00103 0.00018 -0.00223 -0.00205 2.61424 R2 4.12545 0.00048 -0.00164 0.01235 0.01071 4.13615 R3 2.03220 -0.00019 0.00007 -0.00049 -0.00043 2.03177 R4 2.03348 -0.00019 0.00004 -0.00042 -0.00037 2.03311 R5 2.61632 -0.00102 0.00018 -0.00221 -0.00203 2.61430 R6 2.03923 -0.00024 0.00004 -0.00053 -0.00049 2.03874 R7 4.12530 0.00047 -0.00165 0.01217 0.01052 4.13582 R8 2.03220 -0.00019 0.00006 -0.00050 -0.00044 2.03176 R9 2.03349 -0.00019 0.00004 -0.00042 -0.00038 2.03311 R10 2.61632 -0.00102 0.00018 -0.00221 -0.00203 2.61429 R11 2.03349 -0.00019 0.00004 -0.00042 -0.00038 2.03311 R12 2.03220 -0.00019 0.00006 -0.00050 -0.00044 2.03176 R13 2.61629 -0.00103 0.00018 -0.00223 -0.00205 2.61424 R14 2.03923 -0.00024 0.00004 -0.00053 -0.00049 2.03874 R15 2.03348 -0.00019 0.00004 -0.00042 -0.00037 2.03311 R16 2.03220 -0.00019 0.00007 -0.00049 -0.00043 2.03177 A1 1.81029 -0.00009 -0.00091 -0.00179 -0.00269 1.80760 A2 2.07506 0.00011 0.00045 0.00115 0.00159 2.07665 A3 2.08658 -0.00007 0.00024 -0.00020 0.00003 2.08662 A4 1.58845 -0.00024 -0.00075 -0.00392 -0.00466 1.58379 A5 1.77588 0.00013 0.00017 0.00185 0.00202 1.77790 A6 1.99638 0.00006 0.00010 0.00108 0.00118 1.99756 A7 2.12525 0.00027 0.00061 0.00134 0.00193 2.12718 A8 2.04746 -0.00010 0.00008 0.00023 0.00029 2.04775 A9 2.04749 -0.00010 0.00008 0.00019 0.00025 2.04773 A10 1.81031 -0.00008 -0.00090 -0.00175 -0.00265 1.80766 A11 2.07504 0.00011 0.00046 0.00116 0.00161 2.07664 A12 2.08656 -0.00006 0.00023 -0.00021 0.00001 2.08657 A13 1.58837 -0.00024 -0.00073 -0.00380 -0.00453 1.58384 A14 1.77610 0.00013 0.00015 0.00167 0.00183 1.77793 A15 1.99635 0.00006 0.00010 0.00110 0.00120 1.99755 A16 1.81031 -0.00008 -0.00090 -0.00175 -0.00265 1.80766 A17 1.77610 0.00013 0.00015 0.00167 0.00183 1.77793 A18 1.58837 -0.00024 -0.00073 -0.00380 -0.00453 1.58384 A19 2.08656 -0.00006 0.00023 -0.00021 0.00001 2.08657 A20 2.07503 0.00011 0.00046 0.00117 0.00161 2.07664 A21 1.99635 0.00006 0.00010 0.00110 0.00120 1.99755 A22 2.12525 0.00027 0.00061 0.00134 0.00193 2.12718 A23 2.04749 -0.00010 0.00008 0.00019 0.00025 2.04773 A24 2.04746 -0.00010 0.00008 0.00023 0.00029 2.04775 A25 1.81029 -0.00009 -0.00091 -0.00179 -0.00269 1.80760 A26 1.77588 0.00013 0.00017 0.00185 0.00202 1.77790 A27 1.58845 -0.00024 -0.00075 -0.00392 -0.00466 1.58379 A28 2.08658 -0.00007 0.00024 -0.00020 0.00003 2.08662 A29 2.07507 0.00011 0.00045 0.00115 0.00159 2.07665 A30 1.99638 0.00006 0.00010 0.00108 0.00118 1.99756 D1 -1.11694 -0.00003 -0.00157 -0.00297 -0.00453 -1.12147 D2 1.64062 0.00014 0.00063 0.00218 0.00281 1.64343 D3 0.61000 -0.00033 -0.00284 -0.00831 -0.01116 0.59884 D4 -2.91563 -0.00017 -0.00064 -0.00317 -0.00381 -2.91944 D5 -3.07691 -0.00010 -0.00126 -0.00391 -0.00517 -3.08208 D6 -0.31935 0.00007 0.00094 0.00124 0.00218 -0.31718 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17653 0.00005 0.00004 0.00016 0.00020 -2.17632 D9 2.09643 0.00003 0.00010 -0.00024 -0.00013 2.09630 D10 -2.09641 -0.00003 -0.00010 0.00023 0.00012 -2.09629 D11 2.01024 0.00002 -0.00006 0.00039 0.00033 2.01057 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17654 -0.00005 -0.00004 -0.00016 -0.00021 2.17633 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01023 -0.00002 0.00006 -0.00040 -0.00033 -2.01056 D16 1.11695 0.00003 0.00157 0.00299 0.00455 1.12150 D17 -0.60989 0.00032 0.00282 0.00817 0.01099 -0.59890 D18 3.07721 0.00009 0.00123 0.00373 0.00496 3.08216 D19 -1.64061 -0.00014 -0.00063 -0.00217 -0.00280 -1.64340 D20 2.91574 0.00016 0.00063 0.00301 0.00364 2.91938 D21 0.31965 -0.00007 -0.00097 -0.00143 -0.00240 0.31725 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17662 -0.00005 -0.00006 -0.00024 -0.00031 2.17631 D24 -2.09636 -0.00003 -0.00011 0.00018 0.00006 -2.09630 D25 2.09637 0.00003 0.00011 -0.00018 -0.00006 2.09631 D26 -2.01020 -0.00002 0.00005 -0.00043 -0.00037 -2.01057 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17661 0.00005 0.00006 0.00024 0.00030 -2.17631 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01021 0.00002 -0.00005 0.00042 0.00036 2.01057 D31 -1.11695 -0.00003 -0.00157 -0.00298 -0.00455 -1.12150 D32 1.64060 0.00014 0.00063 0.00217 0.00280 1.64340 D33 -3.07721 -0.00009 -0.00123 -0.00372 -0.00495 -3.08216 D34 -0.31966 0.00007 0.00097 0.00143 0.00240 -0.31726 D35 0.60989 -0.00032 -0.00282 -0.00816 -0.01099 0.59890 D36 -2.91574 -0.00016 -0.00063 -0.00301 -0.00364 -2.91938 D37 1.11694 0.00003 0.00157 0.00297 0.00454 1.12147 D38 3.07691 0.00010 0.00126 0.00391 0.00517 3.08208 D39 -0.61000 0.00033 0.00284 0.00831 0.01116 -0.59884 D40 -1.64062 -0.00014 -0.00063 -0.00217 -0.00281 -1.64343 D41 0.31935 -0.00007 -0.00094 -0.00124 -0.00218 0.31717 D42 2.91562 0.00017 0.00064 0.00317 0.00382 2.91944 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.009301 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-2.458024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094373 1.209296 0.176709 2 6 0 1.418918 0.000015 -0.411590 3 6 0 1.094297 -1.209198 0.176876 4 6 0 -1.094284 -1.209208 0.176879 5 6 0 -1.418918 0.000000 -0.411590 6 6 0 -1.094385 1.209286 0.176707 7 1 0 1.108344 1.287407 1.248943 8 1 0 1.315600 2.126914 -0.339569 9 1 0 1.602721 -0.000068 -1.474675 10 1 0 1.108318 -1.287176 1.249115 11 1 0 1.315561 -2.126871 -0.339292 12 1 0 -1.315540 -2.126885 -0.339286 13 1 0 -1.108303 -1.287182 1.249119 14 1 0 -1.602721 -0.000087 -1.474675 15 1 0 -1.315621 2.126900 -0.339575 16 1 0 -1.108359 1.287400 1.248939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383397 0.000000 3 C 2.418494 1.383425 0.000000 4 C 3.261806 2.850386 2.188581 0.000000 5 C 2.850460 2.837835 2.850386 1.383425 0.000000 6 C 2.188758 2.850460 3.261808 2.418494 1.383397 7 H 1.075165 2.123959 2.717086 3.497710 3.286615 8 H 1.075876 2.130625 3.383095 4.147767 3.465045 9 H 2.109040 1.078857 2.109054 3.385777 3.203194 10 H 2.717098 2.123976 1.075162 2.450965 3.286592 11 H 3.383074 2.130622 1.075877 2.629808 3.464993 12 H 4.147774 3.464994 2.629807 1.075877 2.130623 13 H 3.497749 3.286590 2.450966 1.075162 2.123976 14 H 3.385852 3.203194 3.385775 2.109054 1.078857 15 H 2.629946 3.465044 4.147767 3.383095 2.130625 16 H 2.451082 3.286616 3.497715 2.717087 2.123960 6 7 8 9 10 6 C 0.000000 7 H 2.451083 0.000000 8 H 2.629945 1.808617 0.000000 9 H 3.385850 3.052882 2.427953 0.000000 10 H 3.497754 2.574582 3.771325 3.052886 0.000000 11 H 4.147775 3.771302 4.253785 2.427930 1.808611 12 H 3.383074 4.478288 5.001770 3.785328 3.017154 13 H 2.717097 3.397357 4.478313 4.052822 2.216622 14 H 2.109040 4.052852 3.785393 3.205443 4.052822 15 H 1.075876 3.017241 2.631220 3.785388 4.478318 16 H 1.075165 2.216703 3.017237 4.052851 3.397366 11 12 13 14 15 11 H 0.000000 12 H 2.631100 0.000000 13 H 3.017158 1.808611 0.000000 14 H 3.785323 2.427931 3.052886 0.000000 15 H 5.001768 4.253785 3.771324 2.427952 0.000000 16 H 4.478293 3.771303 2.574582 3.052883 1.808617 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 -1.094377 -1.209260 0.176862 2 6 0 -1.418918 0.000023 -0.411438 3 6 0 -1.094293 1.209234 0.177029 4 6 0 1.094288 1.209237 0.177031 5 6 0 1.418918 0.000028 -0.411438 6 6 0 1.094381 -1.209257 0.176859 7 1 0 -1.108348 -1.287371 1.249095 8 1 0 -1.315607 -2.126877 -0.339417 9 1 0 -1.602721 0.000106 -1.474522 10 1 0 -1.108314 1.287212 1.249268 11 1 0 -1.315554 2.126908 -0.339139 12 1 0 1.315546 2.126913 -0.339133 13 1 0 1.108308 1.287211 1.249271 14 1 0 1.602721 0.000114 -1.474522 15 1 0 1.315614 -2.126872 -0.339423 16 1 0 1.108355 -1.287371 1.249092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202632 3.6200108 2.3180827 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 227.0119868417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-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\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878372388 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0006 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 0.000991206 -0.000050473 -0.000045057 2 6 -0.000457794 0.000016867 0.000196424 3 6 0.000949902 0.000033887 -0.000043339 4 6 -0.000949888 0.000033843 -0.000043338 5 6 0.000457794 0.000016930 0.000196425 6 6 -0.000991220 -0.000050516 -0.000045060 7 1 -0.000137932 -0.000058188 -0.000090884 8 1 -0.000085592 -0.000061716 0.000001433 9 1 0.000038548 0.000000656 0.000065871 10 1 -0.000129987 0.000058127 -0.000088463 11 1 -0.000084181 0.000060882 0.000004016 12 1 0.000084149 0.000060897 0.000003990 13 1 0.000129999 0.000058094 -0.000088474 14 1 -0.000038548 0.000000632 0.000065871 15 1 0.000085624 -0.000061700 0.000001459 16 1 0.000137921 -0.000058221 -0.000090873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991220 RMS 0.000304644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553918 RMS 0.000109738 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= -3.57D-05 DEPred=-2.46D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 8.4853D-01 1.0304D-01 Trust test= 1.45D+00 RLast= 3.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00664 0.01519 0.01590 0.02430 0.02455 Eigenvalues --- 0.04373 0.04548 0.05492 0.05590 0.06252 Eigenvalues --- 0.06463 0.06694 0.06893 0.07230 0.07422 Eigenvalues --- 0.07934 0.08077 0.08322 0.08351 0.08878 Eigenvalues --- 0.09214 0.10063 0.12444 0.14979 0.14996 Eigenvalues --- 0.15979 0.19322 0.22841 0.36434 0.36497 Eigenvalues --- 0.36698 0.36700 0.36702 0.36728 0.36737 Eigenvalues --- 0.36737 0.36737 0.37135 0.43862 0.46466 Eigenvalues --- 0.48309 0.56687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.11390189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93168 -1.00045 0.06877 Iteration 1 RMS(Cart)= 0.00334091 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 -0.00026 -0.00201 0.00077 -0.00125 2.61299 R2 4.13615 0.00055 0.01092 0.00957 0.02049 4.15665 R3 2.03177 -0.00010 -0.00044 -0.00004 -0.00048 2.03129 R4 2.03311 -0.00007 -0.00037 0.00009 -0.00028 2.03283 R5 2.61430 -0.00024 -0.00199 0.00084 -0.00115 2.61314 R6 2.03874 -0.00006 -0.00048 0.00026 -0.00021 2.03853 R7 4.13582 0.00053 0.01075 0.00907 0.01982 4.15564 R8 2.03176 -0.00009 -0.00044 -0.00003 -0.00047 2.03129 R9 2.03311 -0.00007 -0.00038 0.00010 -0.00028 2.03283 R10 2.61429 -0.00024 -0.00199 0.00084 -0.00115 2.61314 R11 2.03311 -0.00007 -0.00038 0.00010 -0.00028 2.03283 R12 2.03176 -0.00009 -0.00044 -0.00003 -0.00047 2.03129 R13 2.61424 -0.00026 -0.00201 0.00077 -0.00125 2.61299 R14 2.03874 -0.00006 -0.00048 0.00026 -0.00021 2.03853 R15 2.03311 -0.00007 -0.00037 0.00009 -0.00028 2.03283 R16 2.03177 -0.00010 -0.00044 -0.00004 -0.00048 2.03129 A1 1.80760 -0.00003 -0.00198 -0.00108 -0.00305 1.80455 A2 2.07665 0.00001 0.00122 0.00015 0.00134 2.07799 A3 2.08662 0.00003 -0.00011 0.00112 0.00101 2.08762 A4 1.58379 -0.00007 -0.00391 -0.00118 -0.00509 1.57870 A5 1.77790 -0.00002 0.00178 -0.00121 0.00057 1.77848 A6 1.99756 0.00003 0.00104 0.00050 0.00153 1.99909 A7 2.12718 0.00011 0.00145 0.00125 0.00270 2.12988 A8 2.04775 -0.00005 0.00023 -0.00013 0.00008 2.04783 A9 2.04773 -0.00005 0.00019 -0.00010 0.00007 2.04780 A10 1.80766 -0.00003 -0.00195 -0.00098 -0.00293 1.80473 A11 2.07664 0.00001 0.00123 0.00010 0.00130 2.07794 A12 2.08657 0.00003 -0.00012 0.00111 0.00098 2.08755 A13 1.58384 -0.00007 -0.00380 -0.00110 -0.00490 1.57894 A14 1.77793 -0.00002 0.00161 -0.00118 0.00044 1.77837 A15 1.99755 0.00003 0.00106 0.00045 0.00150 1.99905 A16 1.80766 -0.00003 -0.00195 -0.00098 -0.00293 1.80473 A17 1.77793 -0.00002 0.00161 -0.00117 0.00044 1.77837 A18 1.58384 -0.00007 -0.00380 -0.00110 -0.00490 1.57894 A19 2.08657 0.00003 -0.00012 0.00111 0.00098 2.08755 A20 2.07664 0.00001 0.00123 0.00010 0.00130 2.07794 A21 1.99755 0.00003 0.00106 0.00045 0.00150 1.99905 A22 2.12718 0.00011 0.00145 0.00125 0.00270 2.12988 A23 2.04773 -0.00005 0.00019 -0.00010 0.00007 2.04780 A24 2.04775 -0.00005 0.00023 -0.00013 0.00008 2.04783 A25 1.80760 -0.00003 -0.00198 -0.00108 -0.00305 1.80455 A26 1.77790 -0.00002 0.00178 -0.00121 0.00057 1.77848 A27 1.58379 -0.00007 -0.00391 -0.00118 -0.00509 1.57870 A28 2.08662 0.00003 -0.00010 0.00112 0.00101 2.08762 A29 2.07665 0.00001 0.00122 0.00015 0.00134 2.07799 A30 1.99756 0.00003 0.00104 0.00050 0.00153 1.99909 D1 -1.12147 0.00000 -0.00332 -0.00144 -0.00477 -1.12624 D2 1.64343 0.00004 0.00226 0.00157 0.00383 1.64726 D3 0.59884 -0.00011 -0.00876 -0.00344 -0.01220 0.58664 D4 -2.91944 -0.00007 -0.00318 -0.00042 -0.00361 -2.92305 D5 -3.08208 0.00003 -0.00409 0.00028 -0.00381 -3.08589 D6 -0.31718 0.00008 0.00149 0.00330 0.00479 -0.31238 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17632 -0.00001 0.00017 -0.00026 -0.00009 -2.17641 D9 2.09630 -0.00002 -0.00018 -0.00035 -0.00051 2.09578 D10 -2.09629 0.00002 0.00017 0.00035 0.00051 -2.09579 D11 2.01057 0.00001 0.00034 0.00009 0.00042 2.01099 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17633 0.00001 -0.00017 0.00026 0.00008 2.17641 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01056 -0.00001 -0.00034 -0.00010 -0.00043 -2.01099 D16 1.12150 0.00001 0.00334 0.00149 0.00483 1.12633 D17 -0.59890 0.00011 0.00862 0.00336 0.01198 -0.58692 D18 3.08216 -0.00003 0.00391 -0.00013 0.00378 3.08594 D19 -1.64340 -0.00004 -0.00225 -0.00152 -0.00377 -1.64717 D20 2.91938 0.00006 0.00303 0.00034 0.00338 2.92276 D21 0.31725 -0.00007 -0.00168 -0.00315 -0.00483 0.31243 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17631 0.00001 -0.00025 0.00030 0.00004 2.17636 D24 -2.09630 0.00002 0.00012 0.00037 0.00047 -2.09583 D25 2.09631 -0.00002 -0.00012 -0.00037 -0.00048 2.09583 D26 -2.01057 -0.00001 -0.00037 -0.00007 -0.00043 -2.01100 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17631 -0.00001 0.00025 -0.00030 -0.00005 -2.17636 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01057 0.00001 0.00037 0.00007 0.00043 2.01100 D31 -1.12150 -0.00001 -0.00334 -0.00149 -0.00483 -1.12633 D32 1.64340 0.00004 0.00225 0.00152 0.00377 1.64718 D33 -3.08216 0.00003 -0.00391 0.00013 -0.00377 -3.08594 D34 -0.31726 0.00007 0.00168 0.00315 0.00483 -0.31243 D35 0.59890 -0.00011 -0.00862 -0.00336 -0.01198 0.58692 D36 -2.91938 -0.00006 -0.00303 -0.00034 -0.00337 -2.92276 D37 1.12147 0.00000 0.00332 0.00144 0.00477 1.12624 D38 3.08208 -0.00003 0.00409 -0.00028 0.00381 3.08589 D39 -0.59884 0.00011 0.00876 0.00344 0.01221 -0.58664 D40 -1.64343 -0.00004 -0.00225 -0.00157 -0.00383 -1.64726 D41 0.31717 -0.00008 -0.00149 -0.00330 -0.00479 0.31238 D42 2.91944 0.00007 0.00318 0.00042 0.00361 2.92305 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.011332 0.001800 NO RMS Displacement 0.003345 0.001200 NO Predicted change in Energy=-1.648649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099795 1.209652 0.176666 2 6 0 1.420080 0.000022 -0.411699 3 6 0 1.099540 -1.209539 0.176853 4 6 0 -1.099528 -1.209550 0.176853 5 6 0 -1.420080 0.000008 -0.411699 6 6 0 -1.099807 1.209641 0.176666 7 1 0 1.108291 1.287277 1.248737 8 1 0 1.321596 2.127040 -0.339470 9 1 0 1.606021 -0.000081 -1.474296 10 1 0 1.108290 -1.287053 1.248931 11 1 0 1.321235 -2.126996 -0.339204 12 1 0 -1.321213 -2.127009 -0.339206 13 1 0 -1.108278 -1.287065 1.248930 14 1 0 -1.606021 -0.000096 -1.474296 15 1 0 -1.321617 2.127027 -0.339468 16 1 0 -1.108303 1.287265 1.248738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382737 0.000000 3 C 2.419192 1.382815 0.000000 4 C 3.269490 2.856201 2.199068 0.000000 5 C 2.856428 2.840160 2.856201 1.382815 0.000000 6 C 2.199602 2.856429 3.269490 2.419192 1.382737 7 H 1.074912 2.123979 2.717187 3.501078 3.287365 8 H 1.075729 2.130522 3.383587 4.154668 3.470774 9 H 2.108410 1.078743 2.108461 3.392507 3.207242 10 H 2.717234 2.124021 1.074911 2.455569 3.287380 11 H 3.383546 2.130547 1.075728 2.639719 3.470477 12 H 4.154602 3.470476 2.639719 1.075728 2.130547 13 H 3.501276 3.287381 2.455569 1.074911 2.124021 14 H 3.392728 3.207242 3.392507 2.108461 1.078743 15 H 2.640305 3.470774 4.154668 3.383587 2.130522 16 H 2.455821 3.287365 3.501077 2.717187 2.123979 6 7 8 9 10 6 C 0.000000 7 H 2.455821 0.000000 8 H 2.640305 1.809172 0.000000 9 H 3.392729 3.052857 2.427627 0.000000 10 H 3.501275 2.574330 3.771544 3.052867 0.000000 11 H 4.154602 3.771494 4.254037 2.427613 1.809150 12 H 3.383546 4.481228 5.008131 3.792223 3.021620 13 H 2.717234 3.397118 4.481452 4.054590 2.216568 14 H 2.108410 4.054593 3.792556 3.212041 4.054590 15 H 1.075729 3.021925 2.643213 3.792557 4.481451 16 H 1.074912 2.216593 3.021925 4.054593 3.397116 11 12 13 14 15 11 H 0.000000 12 H 2.642448 0.000000 13 H 3.021620 1.809150 0.000000 14 H 3.792224 2.427613 3.052867 0.000000 15 H 5.008132 4.254037 3.771544 2.427627 0.000000 16 H 4.481227 3.771494 2.574330 3.052857 1.809172 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 -1.099801 -1.209610 0.176856 2 6 0 -1.420080 0.000022 -0.411508 3 6 0 -1.099534 1.209582 0.177044 4 6 0 1.099534 1.209582 0.177043 5 6 0 1.420080 0.000022 -0.411508 6 6 0 1.099801 -1.209609 0.176857 7 1 0 -1.108297 -1.287234 1.248928 8 1 0 -1.321606 -2.126997 -0.339279 9 1 0 -1.606021 0.000126 -1.474106 10 1 0 -1.108284 1.287096 1.249121 11 1 0 -1.321224 2.127040 -0.339014 12 1 0 1.321224 2.127040 -0.339015 13 1 0 1.108284 1.287097 1.249120 14 1 0 1.606021 0.000126 -1.474106 15 1 0 1.321607 -2.126997 -0.339278 16 1 0 1.108297 -1.287233 1.248928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187106 3.6014149 2.3099752 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 226.8073138079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-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\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878391671 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0006 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 0.000335447 -0.000043783 -0.000009420 2 6 0.000001064 0.000052150 0.000021975 3 6 0.000202864 -0.000009800 0.000006443 4 6 -0.000202855 -0.000009828 0.000006429 5 6 -0.000001065 0.000052161 0.000021975 6 6 -0.000335455 -0.000043812 -0.000009407 7 1 0.000027858 -0.000022821 0.000022622 8 1 -0.000153113 -0.000011206 -0.000026400 9 1 0.000025295 0.000001410 -0.000018479 10 1 0.000044286 0.000023167 0.000024626 11 1 -0.000136777 0.000010902 -0.000021366 12 1 0.000136759 0.000010901 -0.000021357 13 1 -0.000044277 0.000023173 0.000024627 14 1 -0.000025294 0.000001408 -0.000018479 15 1 0.000153132 -0.000011206 -0.000026408 16 1 -0.000027867 -0.000022815 0.000022621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335455 RMS 0.000093201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208153 RMS 0.000051988 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= -1.93D-05 DEPred=-1.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.4853D-01 1.3167D-01 Trust test= 1.17D+00 RLast= 4.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00663 0.01374 0.01523 0.02439 0.02450 Eigenvalues --- 0.04349 0.04561 0.05482 0.05602 0.06251 Eigenvalues --- 0.06483 0.06687 0.06869 0.06984 0.07536 Eigenvalues --- 0.07925 0.08077 0.08313 0.08350 0.08887 Eigenvalues --- 0.09082 0.10039 0.12849 0.15025 0.15039 Eigenvalues --- 0.15928 0.19307 0.23124 0.36434 0.36505 Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36754 0.37202 0.43880 0.46473 Eigenvalues --- 0.48331 0.57520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.66171622D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30211 -0.47918 0.16354 0.01353 Iteration 1 RMS(Cart)= 0.00073489 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 -0.00007 -0.00004 -0.00030 -0.00034 2.61266 R2 4.15665 0.00021 0.00448 0.00137 0.00585 4.16250 R3 2.03129 0.00002 -0.00008 0.00012 0.00004 2.03133 R4 2.03283 -0.00003 -0.00002 -0.00009 -0.00011 2.03272 R5 2.61314 -0.00001 -0.00001 -0.00015 -0.00016 2.61298 R6 2.03853 0.00002 0.00002 0.00005 0.00007 2.03860 R7 4.15564 0.00014 0.00431 0.00032 0.00463 4.16027 R8 2.03129 0.00002 -0.00007 0.00012 0.00005 2.03134 R9 2.03283 -0.00003 -0.00002 -0.00008 -0.00011 2.03273 R10 2.61314 -0.00001 -0.00001 -0.00015 -0.00016 2.61298 R11 2.03283 -0.00003 -0.00002 -0.00008 -0.00011 2.03273 R12 2.03129 0.00002 -0.00007 0.00012 0.00005 2.03134 R13 2.61299 -0.00007 -0.00004 -0.00030 -0.00034 2.61266 R14 2.03853 0.00002 0.00002 0.00005 0.00007 2.03860 R15 2.03283 -0.00003 -0.00002 -0.00009 -0.00011 2.03272 R16 2.03129 0.00002 -0.00008 0.00012 0.00004 2.03133 A1 1.80455 0.00000 -0.00034 -0.00040 -0.00074 1.80380 A2 2.07799 -0.00002 0.00007 0.00030 0.00038 2.07837 A3 2.08762 0.00004 0.00027 0.00010 0.00037 2.08799 A4 1.57870 0.00004 -0.00063 0.00017 -0.00046 1.57824 A5 1.77848 -0.00012 -0.00020 -0.00122 -0.00142 1.77705 A6 1.99909 0.00001 0.00024 0.00037 0.00061 1.99970 A7 2.12988 -0.00009 0.00040 -0.00031 0.00010 2.12997 A8 2.04783 0.00004 -0.00004 0.00020 0.00016 2.04800 A9 2.04780 0.00004 -0.00003 0.00020 0.00017 2.04797 A10 1.80473 0.00001 -0.00031 -0.00020 -0.00052 1.80421 A11 2.07794 -0.00003 0.00006 0.00021 0.00027 2.07822 A12 2.08755 0.00004 0.00027 0.00003 0.00030 2.08785 A13 1.57894 0.00005 -0.00060 0.00032 -0.00028 1.57866 A14 1.77837 -0.00011 -0.00021 -0.00113 -0.00134 1.77703 A15 1.99905 0.00001 0.00023 0.00031 0.00054 1.99959 A16 1.80473 0.00001 -0.00031 -0.00020 -0.00052 1.80421 A17 1.77837 -0.00011 -0.00021 -0.00113 -0.00134 1.77703 A18 1.57894 0.00005 -0.00060 0.00032 -0.00028 1.57866 A19 2.08755 0.00004 0.00027 0.00003 0.00030 2.08785 A20 2.07794 -0.00003 0.00006 0.00021 0.00027 2.07822 A21 1.99905 0.00001 0.00023 0.00031 0.00054 1.99959 A22 2.12988 -0.00009 0.00040 -0.00031 0.00010 2.12997 A23 2.04780 0.00004 -0.00003 0.00020 0.00017 2.04797 A24 2.04783 0.00004 -0.00004 0.00020 0.00016 2.04800 A25 1.80455 0.00000 -0.00034 -0.00040 -0.00074 1.80380 A26 1.77848 -0.00012 -0.00020 -0.00122 -0.00142 1.77705 A27 1.57870 0.00004 -0.00063 0.00017 -0.00046 1.57824 A28 2.08762 0.00004 0.00027 0.00010 0.00037 2.08799 A29 2.07799 -0.00002 0.00007 0.00030 0.00038 2.07837 A30 1.99909 0.00001 0.00024 0.00037 0.00061 1.99970 D1 -1.12624 -0.00003 -0.00046 -0.00076 -0.00122 -1.12746 D2 1.64726 -0.00005 0.00059 -0.00045 0.00014 1.64740 D3 0.58664 0.00001 -0.00139 -0.00071 -0.00209 0.58454 D4 -2.92305 0.00000 -0.00034 -0.00039 -0.00073 -2.92378 D5 -3.08589 0.00009 -0.00009 0.00100 0.00091 -3.08498 D6 -0.31238 0.00007 0.00096 0.00131 0.00227 -0.31012 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17641 0.00000 -0.00007 0.00059 0.00052 -2.17589 D9 2.09578 -0.00001 -0.00014 0.00030 0.00015 2.09594 D10 -2.09579 0.00001 0.00014 -0.00030 -0.00015 -2.09594 D11 2.01099 0.00001 0.00008 0.00029 0.00037 2.01136 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17641 0.00000 0.00007 -0.00059 -0.00052 2.17589 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01099 -0.00001 -0.00008 -0.00029 -0.00037 -2.01136 D16 1.12633 0.00004 0.00048 0.00086 0.00133 1.12767 D17 -0.58692 -0.00002 0.00135 0.00053 0.00188 -0.58504 D18 3.08594 -0.00008 0.00012 -0.00069 -0.00057 3.08537 D19 -1.64717 0.00006 -0.00057 0.00054 -0.00003 -1.64720 D20 2.92276 -0.00001 0.00030 0.00022 0.00052 2.92328 D21 0.31243 -0.00006 -0.00092 -0.00100 -0.00193 0.31050 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17636 0.00000 0.00007 -0.00054 -0.00047 2.17589 D24 -2.09583 0.00001 0.00014 -0.00028 -0.00013 -2.09596 D25 2.09583 -0.00001 -0.00015 0.00028 0.00013 2.09596 D26 -2.01100 -0.00001 -0.00007 -0.00027 -0.00034 -2.01134 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17636 0.00000 -0.00007 0.00055 0.00047 -2.17589 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01100 0.00001 0.00007 0.00027 0.00034 2.01134 D31 -1.12633 -0.00004 -0.00048 -0.00086 -0.00133 -1.12767 D32 1.64718 -0.00006 0.00057 -0.00054 0.00003 1.64720 D33 -3.08594 0.00008 -0.00012 0.00069 0.00057 -3.08537 D34 -0.31243 0.00006 0.00092 0.00100 0.00193 -0.31050 D35 0.58692 0.00002 -0.00135 -0.00053 -0.00188 0.58504 D36 -2.92276 0.00001 -0.00030 -0.00022 -0.00052 -2.92328 D37 1.12624 0.00003 0.00046 0.00076 0.00122 1.12746 D38 3.08589 -0.00009 0.00009 -0.00100 -0.00091 3.08498 D39 -0.58664 -0.00001 0.00139 0.00070 0.00209 -0.58454 D40 -1.64726 0.00005 -0.00059 0.00045 -0.00014 -1.64740 D41 0.31238 -0.00007 -0.00096 -0.00131 -0.00227 0.31012 D42 2.92305 0.00000 0.00034 0.00039 0.00073 2.92378 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002925 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.496180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101343 1.209565 0.176842 2 6 0 1.420588 0.000032 -0.411867 3 6 0 1.100765 -1.209461 0.177017 4 6 0 -1.100753 -1.209472 0.177016 5 6 0 -1.420588 0.000018 -0.411867 6 6 0 -1.101355 1.209554 0.176843 7 1 0 1.109341 1.287074 1.248949 8 1 0 1.321634 2.127044 -0.339658 9 1 0 1.606352 -0.000067 -1.474532 10 1 0 1.109218 -1.286852 1.249132 11 1 0 1.321036 -2.127012 -0.339366 12 1 0 -1.321015 -2.127025 -0.339368 13 1 0 -1.109206 -1.286865 1.249131 14 1 0 -1.606352 -0.000082 -1.474532 15 1 0 -1.321656 2.127031 -0.339656 16 1 0 -1.109353 1.287061 1.248950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382558 0.000000 3 C 2.419026 1.382731 0.000000 4 C 3.271234 2.857770 2.201518 0.000000 5 C 2.858272 2.841177 2.857770 1.382731 0.000000 6 C 2.202698 2.858272 3.271233 2.419026 1.382558 7 H 1.074935 2.124068 2.716946 3.502327 3.288672 8 H 1.075671 2.130537 3.383490 4.155388 3.471201 9 H 2.108383 1.078779 2.108522 3.393919 3.208056 10 H 2.716978 2.124134 1.074938 2.457518 3.288598 11 H 3.383413 2.130607 1.075672 2.640757 3.470738 12 H 4.155373 3.470737 2.640757 1.075673 2.130607 13 H 3.502641 3.288598 2.457518 1.074938 2.124134 14 H 3.394391 3.208056 3.393920 2.108522 1.078779 15 H 2.641862 3.471202 4.155389 3.383490 2.130537 16 H 2.458170 3.288672 3.502326 2.716946 2.124067 6 7 8 9 10 6 C 0.000000 7 H 2.458169 0.000000 8 H 2.641863 1.809500 0.000000 9 H 3.394392 3.053048 2.427675 0.000000 10 H 3.502640 2.573926 3.771480 3.053081 0.000000 11 H 4.155373 3.771411 4.254057 2.427737 1.809437 12 H 3.383413 4.481679 5.008064 3.792364 3.022458 13 H 2.716978 3.398103 4.481965 4.055668 2.218424 14 H 2.108383 4.055749 3.792849 3.212703 4.055668 15 H 1.075671 3.023068 2.643290 3.792851 4.481964 16 H 1.074935 2.218693 3.023069 4.055749 3.398101 11 12 13 14 15 11 H 0.000000 12 H 2.642051 0.000000 13 H 3.022457 1.809437 0.000000 14 H 3.792366 2.427736 3.053081 0.000000 15 H 5.008064 4.254057 3.771481 2.427675 0.000000 16 H 4.481678 3.771411 2.573926 3.053048 1.809500 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 -1.101349 -1.209522 0.176995 2 6 0 -1.420588 0.000013 -0.411714 3 6 0 -1.100759 1.209504 0.177170 4 6 0 1.100760 1.209504 0.177169 5 6 0 1.420588 0.000012 -0.411714 6 6 0 1.101349 -1.209522 0.176996 7 1 0 -1.109347 -1.287030 1.249103 8 1 0 -1.321645 -2.127000 -0.339504 9 1 0 -1.606352 0.000113 -1.474379 10 1 0 -1.109211 1.286896 1.249286 11 1 0 -1.321025 2.127057 -0.339213 12 1 0 1.321026 2.127056 -0.339214 13 1 0 1.109213 1.286896 1.249285 14 1 0 1.606352 0.000111 -1.474379 15 1 0 1.321644 -2.127001 -0.339503 16 1 0 1.109346 -1.287030 1.249103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187626 3.5962509 2.3080791 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 226.7535355421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-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\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878393981 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0006 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 0.000220120 -0.000039277 -0.000023123 2 6 -0.000005090 0.000118991 0.000008125 3 6 -0.000062077 -0.000079699 0.000022818 4 6 0.000062080 -0.000079703 0.000022811 5 6 0.000005088 0.000118983 0.000008125 6 6 -0.000220121 -0.000039285 -0.000023117 7 1 0.000008396 -0.000012549 -0.000007737 8 1 -0.000087135 0.000010528 -0.000004868 9 1 -0.000002639 -0.000000199 0.000009640 10 1 0.000049746 0.000012309 -0.000005517 11 1 -0.000063583 -0.000010104 0.000000662 12 1 0.000063581 -0.000010106 0.000000671 13 1 -0.000049745 0.000012319 -0.000005514 14 1 0.000002639 -0.000000194 0.000009640 15 1 0.000087137 0.000010525 -0.000004877 16 1 -0.000008398 -0.000012539 -0.000007739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220121 RMS 0.000061381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107140 RMS 0.000031702 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= -2.31D-06 DEPred=-1.50D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.4853D-01 3.2010D-02 Trust test= 1.54D+00 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00662 0.01276 0.01524 0.02436 0.02449 Eigenvalues --- 0.04096 0.04348 0.04619 0.05483 0.06379 Eigenvalues --- 0.06484 0.06683 0.06863 0.07089 0.07521 Eigenvalues --- 0.07928 0.08202 0.08348 0.08382 0.08885 Eigenvalues --- 0.09342 0.10102 0.10417 0.15031 0.15045 Eigenvalues --- 0.15918 0.19300 0.23139 0.36434 0.36523 Eigenvalues --- 0.36698 0.36699 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36793 0.37172 0.43885 0.46475 Eigenvalues --- 0.48590 0.59327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.23609844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69676 -0.71699 -0.04951 0.08305 -0.01330 Iteration 1 RMS(Cart)= 0.00069038 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61266 -0.00006 -0.00005 -0.00033 -0.00037 2.61228 R2 4.16250 0.00011 0.00273 0.00167 0.00440 4.16689 R3 2.03133 -0.00001 0.00008 -0.00011 -0.00003 2.03130 R4 2.03272 -0.00001 -0.00004 -0.00003 -0.00007 2.03266 R5 2.61298 0.00008 0.00007 0.00010 0.00018 2.61316 R6 2.03860 -0.00001 0.00009 -0.00013 -0.00004 2.03856 R7 4.16027 -0.00005 0.00191 -0.00121 0.00069 4.16096 R8 2.03134 -0.00001 0.00008 -0.00010 -0.00002 2.03132 R9 2.03273 0.00000 -0.00004 -0.00002 -0.00006 2.03267 R10 2.61298 0.00008 0.00007 0.00010 0.00018 2.61316 R11 2.03273 0.00000 -0.00004 -0.00002 -0.00006 2.03267 R12 2.03134 -0.00001 0.00008 -0.00010 -0.00002 2.03132 R13 2.61266 -0.00006 -0.00005 -0.00033 -0.00037 2.61228 R14 2.03860 -0.00001 0.00009 -0.00013 -0.00004 2.03856 R15 2.03272 -0.00001 -0.00004 -0.00003 -0.00007 2.03266 R16 2.03133 -0.00001 0.00008 -0.00011 -0.00003 2.03130 A1 1.80380 -0.00002 -0.00037 -0.00042 -0.00079 1.80301 A2 2.07837 -0.00001 0.00017 0.00003 0.00020 2.07857 A3 2.08799 0.00004 0.00026 0.00031 0.00057 2.08856 A4 1.57824 0.00003 0.00002 -0.00006 -0.00003 1.57820 A5 1.77705 -0.00006 -0.00112 -0.00042 -0.00155 1.77551 A6 1.99970 0.00000 0.00033 0.00012 0.00044 2.00015 A7 2.12997 -0.00001 -0.00005 0.00013 0.00007 2.13005 A8 2.04800 0.00000 0.00010 -0.00007 0.00003 2.04803 A9 2.04797 0.00000 0.00011 -0.00009 0.00002 2.04799 A10 1.80421 0.00000 -0.00022 0.00010 -0.00011 1.80410 A11 2.07822 -0.00002 0.00010 -0.00018 -0.00008 2.07814 A12 2.08785 0.00003 0.00021 0.00012 0.00033 2.08818 A13 1.57866 0.00005 0.00014 0.00044 0.00058 1.57924 A14 1.77703 -0.00006 -0.00105 -0.00034 -0.00139 1.77563 A15 1.99959 0.00000 0.00027 -0.00004 0.00023 1.99982 A16 1.80421 0.00000 -0.00022 0.00010 -0.00011 1.80410 A17 1.77703 -0.00006 -0.00105 -0.00034 -0.00139 1.77564 A18 1.57866 0.00005 0.00014 0.00044 0.00058 1.57924 A19 2.08785 0.00003 0.00021 0.00012 0.00033 2.08818 A20 2.07822 -0.00002 0.00010 -0.00018 -0.00008 2.07814 A21 1.99959 0.00000 0.00027 -0.00004 0.00023 1.99982 A22 2.12997 -0.00001 -0.00005 0.00013 0.00007 2.13005 A23 2.04797 0.00000 0.00011 -0.00009 0.00002 2.04799 A24 2.04800 0.00000 0.00010 -0.00007 0.00003 2.04803 A25 1.80380 -0.00002 -0.00037 -0.00042 -0.00079 1.80301 A26 1.77705 -0.00006 -0.00112 -0.00042 -0.00155 1.77551 A27 1.57824 0.00003 0.00002 -0.00006 -0.00003 1.57820 A28 2.08799 0.00004 0.00026 0.00031 0.00057 2.08856 A29 2.07837 -0.00001 0.00017 0.00003 0.00020 2.07857 A30 1.99970 0.00000 0.00033 0.00012 0.00044 2.00015 D1 -1.12746 -0.00002 -0.00061 -0.00013 -0.00075 -1.12821 D2 1.64740 -0.00003 -0.00010 -0.00025 -0.00036 1.64705 D3 0.58454 0.00000 -0.00075 -0.00044 -0.00119 0.58335 D4 -2.92378 -0.00001 -0.00024 -0.00056 -0.00081 -2.92458 D5 -3.08498 0.00005 0.00093 0.00055 0.00147 -3.08351 D6 -0.31012 0.00004 0.00144 0.00043 0.00186 -0.30825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17589 -0.00001 0.00036 0.00001 0.00037 -2.17552 D9 2.09594 -0.00001 0.00014 -0.00005 0.00008 2.09602 D10 -2.09594 0.00001 -0.00014 0.00005 -0.00008 -2.09602 D11 2.01136 0.00000 0.00022 0.00006 0.00028 2.01165 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17589 0.00001 -0.00035 -0.00001 -0.00037 2.17552 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01136 0.00000 -0.00022 -0.00006 -0.00028 -2.01165 D16 1.12767 0.00003 0.00069 0.00040 0.00108 1.12875 D17 -0.58504 -0.00002 0.00062 -0.00013 0.00049 -0.58455 D18 3.08537 -0.00003 -0.00068 0.00011 -0.00057 3.08480 D19 -1.64720 0.00004 0.00018 0.00051 0.00069 -1.64651 D20 2.92328 -0.00001 0.00011 -0.00001 0.00010 2.92338 D21 0.31050 -0.00002 -0.00119 0.00022 -0.00097 0.30954 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17589 0.00001 -0.00031 0.00003 -0.00028 2.17560 D24 -2.09596 0.00001 -0.00012 0.00005 -0.00006 -2.09602 D25 2.09596 -0.00001 0.00012 -0.00005 0.00006 2.09602 D26 -2.01134 0.00000 -0.00020 -0.00003 -0.00022 -2.01156 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17589 -0.00001 0.00031 -0.00003 0.00028 -2.17560 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01134 0.00000 0.00020 0.00003 0.00022 2.01156 D31 -1.12767 -0.00003 -0.00069 -0.00040 -0.00108 -1.12875 D32 1.64720 -0.00004 -0.00018 -0.00051 -0.00069 1.64651 D33 -3.08537 0.00003 0.00068 -0.00011 0.00057 -3.08480 D34 -0.31050 0.00002 0.00119 -0.00022 0.00096 -0.30954 D35 0.58504 0.00002 -0.00062 0.00013 -0.00049 0.58455 D36 -2.92328 0.00001 -0.00011 0.00001 -0.00010 -2.92338 D37 1.12746 0.00002 0.00061 0.00013 0.00074 1.12821 D38 3.08498 -0.00005 -0.00093 -0.00055 -0.00147 3.08351 D39 -0.58454 0.00000 0.00075 0.00044 0.00119 -0.58335 D40 -1.64740 0.00003 0.00010 0.00025 0.00036 -1.64705 D41 0.31012 -0.00004 -0.00144 -0.00043 -0.00186 0.30825 D42 2.92378 0.00001 0.00024 0.00056 0.00081 2.92458 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-7.302340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102507 1.209539 0.176997 2 6 0 1.420641 0.000067 -0.411976 3 6 0 1.100949 -1.209447 0.177159 4 6 0 -1.100937 -1.209458 0.177158 5 6 0 -1.420641 0.000052 -0.411976 6 6 0 -1.102519 1.209528 0.176997 7 1 0 1.110467 1.286926 1.249097 8 1 0 1.321161 2.127195 -0.339809 9 1 0 1.605706 -0.000052 -1.474743 10 1 0 1.110026 -1.286731 1.249267 11 1 0 1.319749 -2.127174 -0.339472 12 1 0 -1.319728 -2.127187 -0.339473 13 1 0 -1.110014 -1.286743 1.249266 14 1 0 -1.605706 -0.000067 -1.474743 15 1 0 -1.321182 2.127182 -0.339808 16 1 0 -1.110480 1.286914 1.249097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382361 0.000000 3 C 2.418987 1.382825 0.000000 4 C 3.272111 2.858038 2.201886 0.000000 5 C 2.859374 2.841281 2.858038 1.382825 0.000000 6 C 2.205026 2.859374 3.272111 2.418987 1.382361 7 H 1.074919 2.124000 2.716803 3.503041 3.289637 8 H 1.075635 2.130676 3.383627 4.155366 3.470939 9 H 2.108214 1.078760 2.108601 3.393723 3.207530 10 H 2.716834 2.124161 1.074928 2.458403 3.289349 11 H 3.383429 2.130866 1.075641 2.639854 3.469882 12 H 4.155443 3.469882 2.639854 1.075641 2.130866 13 H 3.503774 3.289349 2.458403 1.074928 2.124161 14 H 3.394968 3.207530 3.393724 2.108601 1.078760 15 H 2.642617 3.470939 4.155366 3.383627 2.130676 16 H 2.460223 3.289637 3.503040 2.716803 2.124000 6 7 8 9 10 6 C 0.000000 7 H 2.460223 0.000000 8 H 2.642617 1.809714 0.000000 9 H 3.394969 3.053011 2.427802 0.000000 10 H 3.503773 2.573657 3.771556 3.053109 0.000000 11 H 4.155443 3.771396 4.254369 2.428016 1.809536 12 H 3.383429 4.481693 5.007401 3.791003 3.022278 13 H 2.716834 3.399163 4.482270 4.055975 2.220040 14 H 2.108214 4.056261 3.792080 3.211412 4.055975 15 H 1.075635 3.023833 2.642343 3.792081 4.482269 16 H 1.074919 2.220947 3.023834 4.056261 3.399161 11 12 13 14 15 11 H 0.000000 12 H 2.639477 0.000000 13 H 3.022278 1.809536 0.000000 14 H 3.791004 2.428016 3.053109 0.000000 15 H 5.007401 4.254369 3.771556 2.427802 0.000000 16 H 4.481692 3.771396 2.573657 3.053011 1.809714 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 -1.102513 -1.209491 0.177109 2 6 0 -1.420641 -0.000017 -0.411864 3 6 0 -1.100942 1.209495 0.177271 4 6 0 1.100943 1.209495 0.177271 5 6 0 1.420641 -0.000018 -0.411864 6 6 0 1.102512 -1.209492 0.177110 7 1 0 -1.110474 -1.286878 1.249209 8 1 0 -1.321172 -2.127146 -0.339697 9 1 0 -1.605706 0.000103 -1.474631 10 1 0 -1.110019 1.286779 1.249379 11 1 0 -1.319738 2.127224 -0.339360 12 1 0 1.319739 2.127223 -0.339361 13 1 0 1.110021 1.286779 1.249379 14 1 0 1.605706 0.000101 -1.474631 15 1 0 1.321171 -2.127147 -0.339696 16 1 0 1.110473 -1.286878 1.249209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184906 3.5942637 2.3073532 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 226.7314062711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-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\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878395329 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0006 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 0.000328653 -0.000154478 -0.000071571 2 6 0.000008648 0.000317788 -0.000000649 3 6 -0.000412874 -0.000160358 0.000057135 4 6 0.000412872 -0.000160343 0.000057137 5 6 -0.000008651 0.000317774 -0.000000649 6 6 -0.000328647 -0.000154471 -0.000071573 7 1 -0.000051687 0.000004187 0.000003663 8 1 -0.000019501 0.000004109 -0.000000626 9 1 -0.000011731 -0.000002361 -0.000006903 10 1 0.000063149 -0.000005804 0.000008407 11 1 0.000031317 -0.000003092 0.000010545 12 1 -0.000031308 -0.000003095 0.000010549 13 1 -0.000063153 -0.000005799 0.000008408 14 1 0.000011731 -0.000002356 -0.000006903 15 1 0.000019493 0.000004106 -0.000000630 16 1 0.000051691 0.000004194 0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412874 RMS 0.000136318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242146 RMS 0.000053910 Search for a local minimum. Step number 7 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 7 DE= -1.35D-06 DEPred=-7.30D-07 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-03 DXNew= 8.4853D-01 2.2475D-02 Trust test= 1.85D+00 RLast= 7.49D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.00662 0.01525 0.02141 0.02448 Eigenvalues --- 0.02449 0.04350 0.04658 0.05485 0.06482 Eigenvalues --- 0.06680 0.06844 0.06861 0.07092 0.07468 Eigenvalues --- 0.07933 0.07947 0.08273 0.08346 0.08881 Eigenvalues --- 0.09116 0.09800 0.15028 0.15047 0.15910 Eigenvalues --- 0.19296 0.20705 0.24105 0.36434 0.36518 Eigenvalues --- 0.36698 0.36701 0.36702 0.36737 0.36737 Eigenvalues --- 0.36738 0.36852 0.37289 0.43886 0.46476 Eigenvalues --- 0.60092 0.71231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.08184669D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.47023 3.09792 -1.76037 0.07374 0.05893 Iteration 1 RMS(Cart)= 0.00047508 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 -0.00018 0.00028 -0.00029 0.00000 2.61228 R2 4.16689 0.00018 -0.00029 0.00148 0.00119 4.16809 R3 2.03130 0.00000 0.00021 -0.00025 -0.00004 2.03126 R4 2.03266 0.00000 -0.00002 -0.00002 -0.00004 2.03261 R5 2.61316 0.00020 -0.00025 0.00016 -0.00009 2.61307 R6 2.03856 0.00000 0.00022 -0.00027 -0.00005 2.03851 R7 4.16096 -0.00024 0.00327 -0.00147 0.00180 4.16276 R8 2.03132 0.00001 0.00020 -0.00024 -0.00004 2.03128 R9 2.03267 0.00000 -0.00003 -0.00002 -0.00004 2.03262 R10 2.61316 0.00020 -0.00025 0.00016 -0.00009 2.61307 R11 2.03267 0.00000 -0.00003 -0.00002 -0.00004 2.03262 R12 2.03132 0.00001 0.00020 -0.00024 -0.00004 2.03128 R13 2.61228 -0.00018 0.00028 -0.00029 0.00000 2.61228 R14 2.03856 0.00000 0.00022 -0.00027 -0.00005 2.03851 R15 2.03266 0.00000 -0.00002 -0.00002 -0.00004 2.03261 R16 2.03130 0.00000 0.00021 -0.00025 -0.00004 2.03126 A1 1.80301 -0.00003 0.00052 -0.00073 -0.00022 1.80280 A2 2.07857 0.00002 0.00004 -0.00007 -0.00003 2.07854 A3 2.08856 0.00001 -0.00038 0.00069 0.00032 2.08888 A4 1.57820 -0.00002 0.00025 0.00009 0.00033 1.57854 A5 1.77551 0.00000 -0.00023 -0.00089 -0.00112 1.77438 A6 2.00015 0.00000 0.00008 0.00015 0.00022 2.00037 A7 2.13005 0.00001 -0.00042 0.00046 0.00004 2.13008 A8 2.04803 0.00000 0.00019 -0.00019 0.00001 2.04804 A9 2.04799 -0.00001 0.00023 -0.00021 0.00002 2.04801 A10 1.80410 0.00002 -0.00013 -0.00019 -0.00033 1.80377 A11 2.07814 -0.00002 0.00029 -0.00029 0.00001 2.07814 A12 2.08818 -0.00001 -0.00013 0.00049 0.00036 2.08854 A13 1.57924 0.00004 -0.00039 0.00059 0.00020 1.57944 A14 1.77563 0.00000 -0.00030 -0.00078 -0.00108 1.77456 A15 1.99982 -0.00001 0.00026 -0.00002 0.00025 2.00007 A16 1.80410 0.00002 -0.00013 -0.00019 -0.00033 1.80377 A17 1.77564 0.00000 -0.00030 -0.00078 -0.00108 1.77456 A18 1.57924 0.00004 -0.00039 0.00059 0.00020 1.57944 A19 2.08818 -0.00001 -0.00013 0.00049 0.00036 2.08854 A20 2.07814 -0.00002 0.00029 -0.00029 0.00001 2.07814 A21 1.99982 -0.00001 0.00026 -0.00002 0.00025 2.00007 A22 2.13005 0.00001 -0.00042 0.00046 0.00004 2.13008 A23 2.04799 -0.00001 0.00023 -0.00021 0.00002 2.04801 A24 2.04803 0.00000 0.00019 -0.00019 0.00001 2.04804 A25 1.80301 -0.00003 0.00052 -0.00073 -0.00022 1.80280 A26 1.77551 0.00000 -0.00024 -0.00089 -0.00112 1.77438 A27 1.57820 -0.00002 0.00025 0.00009 0.00033 1.57854 A28 2.08856 0.00001 -0.00038 0.00069 0.00032 2.08888 A29 2.07857 0.00002 0.00004 -0.00007 -0.00003 2.07854 A30 2.00015 0.00000 0.00008 0.00015 0.00022 2.00037 D1 -1.12821 0.00001 0.00001 -0.00059 -0.00058 -1.12879 D2 1.64705 0.00001 0.00008 -0.00046 -0.00038 1.64667 D3 0.58335 -0.00003 0.00062 -0.00094 -0.00032 0.58303 D4 -2.92458 -0.00004 0.00070 -0.00082 -0.00012 -2.92470 D5 -3.08351 0.00002 0.00011 0.00071 0.00082 -3.08268 D6 -0.30825 0.00002 0.00019 0.00083 0.00102 -0.30723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17552 0.00000 0.00031 -0.00008 0.00022 -2.17530 D9 2.09602 0.00001 0.00020 -0.00016 0.00004 2.09605 D10 -2.09602 -0.00001 -0.00020 0.00016 -0.00004 -2.09606 D11 2.01165 -0.00001 0.00011 0.00008 0.00019 2.01183 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17552 0.00000 -0.00031 0.00008 -0.00022 2.17530 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01165 0.00001 -0.00011 -0.00008 -0.00019 -2.01183 D16 1.12875 0.00002 -0.00033 0.00086 0.00053 1.12928 D17 -0.58455 -0.00004 0.00011 0.00037 0.00048 -0.58407 D18 3.08480 0.00003 -0.00087 -0.00001 -0.00088 3.08392 D19 -1.64651 0.00002 -0.00040 0.00073 0.00033 -1.64618 D20 2.92338 -0.00004 0.00004 0.00023 0.00028 2.92365 D21 0.30954 0.00003 -0.00094 -0.00014 -0.00108 0.30846 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17560 0.00000 -0.00033 0.00013 -0.00020 2.17540 D24 -2.09602 0.00000 -0.00019 0.00017 -0.00001 -2.09604 D25 2.09602 0.00000 0.00019 -0.00017 0.00001 2.09603 D26 -2.01156 0.00000 -0.00015 -0.00004 -0.00019 -2.01175 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17560 0.00000 0.00033 -0.00013 0.00020 -2.17540 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01156 0.00000 0.00015 0.00004 0.00019 2.01175 D31 -1.12875 -0.00002 0.00033 -0.00086 -0.00053 -1.12928 D32 1.64651 -0.00002 0.00040 -0.00073 -0.00033 1.64618 D33 -3.08480 -0.00003 0.00087 0.00001 0.00088 -3.08392 D34 -0.30954 -0.00003 0.00094 0.00014 0.00108 -0.30846 D35 0.58455 0.00004 -0.00011 -0.00037 -0.00048 0.58407 D36 -2.92338 0.00004 -0.00004 -0.00023 -0.00028 -2.92365 D37 1.12821 -0.00001 -0.00001 0.00059 0.00058 1.12879 D38 3.08351 -0.00002 -0.00011 -0.00071 -0.00082 3.08268 D39 -0.58335 0.00003 -0.00062 0.00094 0.00032 -0.58303 D40 -1.64705 -0.00001 -0.00008 0.00046 0.00038 -1.64667 D41 0.30825 -0.00002 -0.00019 -0.00083 -0.00102 0.30723 D42 2.92458 0.00004 -0.00070 0.00082 0.00012 2.92470 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-1.869786D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3824 -DE/DX = -0.0002 ! ! R2 R(1,6) 2.205 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0749 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0756 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3828 -DE/DX = 0.0002 ! ! R6 R(2,9) 1.0788 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2019 -DE/DX = -0.0002 ! ! R8 R(3,10) 1.0749 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0756 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3828 -DE/DX = 0.0002 ! ! R11 R(4,12) 1.0756 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0749 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3824 -DE/DX = -0.0002 ! ! R14 R(5,14) 1.0788 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0756 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0931 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6658 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.4243 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.729 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0428 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.3435 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.3411 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3672 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.0684 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6438 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.4838 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.7364 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.5811 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3672 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.7364 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.4838 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6438 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.0684 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.5811 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.0428 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.3411 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.3435 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3049 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.729 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.4243 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6658 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.0931 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.6414 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 94.3688 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.4235 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -167.5663 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.6719 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.6617 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.6481 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.0931 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.0931 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.2588 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.6481 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.2588 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.6727 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -33.4922 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.7459 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -94.3381 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 167.4971 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.7352 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.6528 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.0931 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.0931 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.2541 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.6529 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.254 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.6726 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 94.3381 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.7459 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.7351 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 33.4922 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -167.4971 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.6415 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 176.6719 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -33.4235 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -94.3688 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.6617 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 167.5663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102507 1.209539 0.176997 2 6 0 1.420641 0.000067 -0.411976 3 6 0 1.100949 -1.209447 0.177159 4 6 0 -1.100937 -1.209458 0.177158 5 6 0 -1.420641 0.000052 -0.411976 6 6 0 -1.102519 1.209528 0.176997 7 1 0 1.110467 1.286926 1.249097 8 1 0 1.321161 2.127195 -0.339809 9 1 0 1.605706 -0.000052 -1.474743 10 1 0 1.110026 -1.286731 1.249267 11 1 0 1.319749 -2.127174 -0.339472 12 1 0 -1.319728 -2.127187 -0.339473 13 1 0 -1.110014 -1.286743 1.249266 14 1 0 -1.605706 -0.000067 -1.474743 15 1 0 -1.321182 2.127182 -0.339808 16 1 0 -1.110480 1.286914 1.249097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382361 0.000000 3 C 2.418987 1.382825 0.000000 4 C 3.272111 2.858038 2.201886 0.000000 5 C 2.859374 2.841281 2.858038 1.382825 0.000000 6 C 2.205026 2.859374 3.272111 2.418987 1.382361 7 H 1.074919 2.124000 2.716803 3.503041 3.289637 8 H 1.075635 2.130676 3.383627 4.155366 3.470939 9 H 2.108214 1.078760 2.108601 3.393723 3.207530 10 H 2.716834 2.124161 1.074928 2.458403 3.289349 11 H 3.383429 2.130866 1.075641 2.639854 3.469882 12 H 4.155443 3.469882 2.639854 1.075641 2.130866 13 H 3.503774 3.289349 2.458403 1.074928 2.124161 14 H 3.394968 3.207530 3.393724 2.108601 1.078760 15 H 2.642617 3.470939 4.155366 3.383627 2.130676 16 H 2.460223 3.289637 3.503040 2.716803 2.124000 6 7 8 9 10 6 C 0.000000 7 H 2.460223 0.000000 8 H 2.642617 1.809714 0.000000 9 H 3.394969 3.053011 2.427802 0.000000 10 H 3.503773 2.573657 3.771556 3.053109 0.000000 11 H 4.155443 3.771396 4.254369 2.428016 1.809536 12 H 3.383429 4.481693 5.007401 3.791003 3.022278 13 H 2.716834 3.399163 4.482270 4.055975 2.220040 14 H 2.108214 4.056261 3.792080 3.211412 4.055975 15 H 1.075635 3.023833 2.642343 3.792081 4.482269 16 H 1.074919 2.220947 3.023834 4.056261 3.399161 11 12 13 14 15 11 H 0.000000 12 H 2.639477 0.000000 13 H 3.022278 1.809536 0.000000 14 H 3.791004 2.428016 3.053109 0.000000 15 H 5.007401 4.254369 3.771556 2.427802 0.000000 16 H 4.481692 3.771396 2.573657 3.053011 1.809714 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 -1.102513 -1.209491 0.177109 2 6 0 -1.420641 -0.000017 -0.411864 3 6 0 -1.100942 1.209495 0.177271 4 6 0 1.100943 1.209495 0.177271 5 6 0 1.420641 -0.000018 -0.411864 6 6 0 1.102512 -1.209492 0.177110 7 1 0 -1.110474 -1.286878 1.249209 8 1 0 -1.321172 -2.127146 -0.339697 9 1 0 -1.605706 0.000103 -1.474631 10 1 0 -1.110019 1.286779 1.249379 11 1 0 -1.319738 2.127224 -0.339360 12 1 0 1.319739 2.127223 -0.339361 13 1 0 1.110021 1.286779 1.249379 14 1 0 1.605706 0.000101 -1.474631 15 1 0 1.321171 -2.127147 -0.339696 16 1 0 1.110473 -1.286878 1.249209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184906 3.5942637 2.3073532 ********************************************************************** 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 -- -11.22776 -11.22770 -11.22763 -11.22757 -11.21010 Alpha occ. eigenvalues -- -11.21006 -1.08438 -1.03762 -0.93778 -0.87836 Alpha occ. eigenvalues -- -0.77275 -0.72688 -0.65683 -0.62453 -0.60762 Alpha occ. eigenvalues -- -0.56390 -0.53865 -0.51947 -0.50794 -0.48159 Alpha occ. eigenvalues -- -0.47838 -0.30057 -0.29550 Alpha virt. eigenvalues -- 0.14726 0.15099 0.23872 0.26219 0.27692 Alpha virt. eigenvalues -- 0.29026 0.31355 0.32914 0.33812 0.35185 Alpha virt. eigenvalues -- 0.36862 0.39023 0.39845 0.42440 0.49782 Alpha virt. eigenvalues -- 0.53751 0.59480 0.67102 0.70178 0.75212 Alpha virt. eigenvalues -- 0.75461 0.76357 0.81336 0.81775 0.84783 Alpha virt. eigenvalues -- 0.86620 0.90161 0.91961 0.96364 0.98574 Alpha virt. eigenvalues -- 1.03356 1.05505 1.10039 1.13473 1.14677 Alpha virt. eigenvalues -- 1.16387 1.17404 1.17956 1.18618 1.20855 Alpha virt. eigenvalues -- 1.22809 1.23331 1.25833 1.31329 1.35170 Alpha virt. eigenvalues -- 1.37199 1.45900 1.46775 1.54513 1.70246 Alpha virt. eigenvalues -- 1.79559 1.80813 1.80816 1.88266 1.93853 Alpha virt. eigenvalues -- 2.03049 2.08693 2.11028 2.16774 2.19563 Alpha virt. eigenvalues -- 2.28573 2.35035 2.37219 2.38725 2.39396 Alpha virt. eigenvalues -- 2.39828 2.46896 2.52193 2.59868 2.61069 Alpha virt. eigenvalues -- 2.64450 2.67570 2.70528 2.86640 2.87560 Alpha virt. eigenvalues -- 2.92700 2.94339 3.13796 3.19193 3.23819 Alpha virt. eigenvalues -- 3.28657 4.55758 4.69909 4.73717 4.82167 Alpha virt. eigenvalues -- 4.85492 4.96838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139667 0.540870 -0.059786 -0.027463 -0.030223 0.112116 2 C 0.540870 4.886106 0.539278 -0.030383 -0.059810 -0.030223 3 C -0.059786 0.539278 5.139886 0.114101 -0.030383 -0.027463 4 C -0.027463 -0.030383 0.114101 5.139886 0.539278 -0.059786 5 C -0.030223 -0.059810 -0.030383 0.539278 4.886106 0.540870 6 C 0.112116 -0.030223 -0.027463 -0.059786 0.540870 5.139667 7 H 0.397761 -0.042089 -0.002323 0.000920 -0.000575 -0.016931 8 H 0.393622 -0.034970 0.003779 0.000237 0.000231 -0.008958 9 H -0.044411 0.403835 -0.044435 0.000391 -0.000599 0.000384 10 H -0.002318 -0.042049 0.397717 -0.017084 -0.000565 0.000923 11 H 0.003783 -0.034966 0.393603 -0.009118 0.000235 0.000239 12 H 0.000239 0.000235 -0.009118 0.393603 -0.034966 0.003783 13 H 0.000923 -0.000565 -0.017084 0.397717 -0.042049 -0.002318 14 H 0.000384 -0.000599 0.000391 -0.044435 0.403835 -0.044411 15 H -0.008958 0.000231 0.000237 0.003779 -0.034970 0.393622 16 H -0.016931 -0.000575 0.000920 -0.002323 -0.042089 0.397761 7 8 9 10 11 12 1 C 0.397761 0.393622 -0.044411 -0.002318 0.003783 0.000239 2 C -0.042089 -0.034970 0.403835 -0.042049 -0.034966 0.000235 3 C -0.002323 0.003779 -0.044435 0.397717 0.393603 -0.009118 4 C 0.000920 0.000237 0.000391 -0.017084 -0.009118 0.393603 5 C -0.000575 0.000231 -0.000599 -0.000565 0.000235 -0.034966 6 C -0.016931 -0.008958 0.000384 0.000923 0.000239 0.003783 7 H 0.506848 -0.028583 0.003536 0.002227 -0.000063 -0.000010 8 H -0.028583 0.496280 -0.003737 -0.000063 -0.000118 -0.000002 9 H 0.003536 -0.003737 0.520284 0.003534 -0.003733 -0.000004 10 H 0.002227 -0.000063 0.003534 0.506912 -0.028550 0.000430 11 H -0.000063 -0.000118 -0.003733 -0.028550 0.496373 -0.000322 12 H -0.000010 -0.000002 -0.000004 0.000430 -0.000322 0.496373 13 H -0.000135 -0.000010 -0.000018 -0.002751 0.000430 -0.028550 14 H -0.000018 -0.000003 0.000030 -0.000018 -0.000004 -0.003733 15 H 0.000423 -0.000318 -0.000003 -0.000010 -0.000002 -0.000118 16 H -0.002737 0.000423 -0.000018 -0.000135 -0.000010 -0.000063 13 14 15 16 1 C 0.000923 0.000384 -0.008958 -0.016931 2 C -0.000565 -0.000599 0.000231 -0.000575 3 C -0.017084 0.000391 0.000237 0.000920 4 C 0.397717 -0.044435 0.003779 -0.002323 5 C -0.042049 0.403835 -0.034970 -0.042089 6 C -0.002318 -0.044411 0.393622 0.397761 7 H -0.000135 -0.000018 0.000423 -0.002737 8 H -0.000010 -0.000003 -0.000318 0.000423 9 H -0.000018 0.000030 -0.000003 -0.000018 10 H -0.002751 -0.000018 -0.000010 -0.000135 11 H 0.000430 -0.000004 -0.000002 -0.000010 12 H -0.028550 -0.003733 -0.000118 -0.000063 13 H 0.506912 0.003534 -0.000063 0.002227 14 H 0.003534 0.520284 -0.003737 0.003536 15 H -0.000063 -0.003737 0.496280 -0.028583 16 H 0.002227 0.003536 -0.028583 0.506848 Mulliken charges: 1 1 C -0.399274 2 C -0.094327 3 C -0.399320 4 C -0.399320 5 C -0.094327 6 C -0.399274 7 H 0.181748 8 H 0.182190 9 H 0.164963 10 H 0.181798 11 H 0.182222 12 H 0.182222 13 H 0.181798 14 H 0.164963 15 H 0.182190 16 H 0.181748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035336 2 C 0.070636 3 C -0.035299 4 C -0.035299 5 C 0.070636 6 C -0.035336 Electronic spatial extent (au): = 600.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0009 Z= 0.1132 Tot= 0.1133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8522 YY= -35.6491 ZZ= -35.8419 XY= 0.0000 XZ= 0.0000 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4044 YY= 2.7986 ZZ= 2.6058 XY= 0.0000 XZ= 0.0000 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0126 ZZZ= 1.3168 XYY= 0.0000 XXY= 0.0080 XXZ= -2.7032 XZZ= 0.0000 YZZ= -0.0013 YYZ= -1.4477 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.3181 YYYY= -312.6912 ZZZZ= -91.9036 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0117 ZZZX= 0.0000 ZZZY= -0.0121 XXYY= -119.4907 XXZZ= -78.9820 YYZZ= -69.1452 XXYZ= -0.0030 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.267314062711D+02 E-N=-9.952811073833D+02 KE= 2.327486645007D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RHF|6-31G(d)|C6H10|OC113|07-Mar-20 16|0||# opt freq rhf/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,1.1025068051,1.2095392532,0.17699674|C,1.4206405549,0.000066562, -0.4119761913|C,1.1009489792,-1.2094469263,0.1771587511|C,-1.100936874 1,-1.2094581664,0.1771582497|C,-1.420640544,0.0000523765,-0.4119762184 |C,-1.1025189095,1.2095279984,0.1769971969|H,1.1104672554,1.2869260983 ,1.2490965063|H,1.3211605804,2.1271951851,-0.3398092218|H,1.6057062106 ,-0.0000516857,-1.4747430388|H,1.110026223,-1.2867309735,1.2492669726| H,1.3197490985,-2.1271740642,-0.3394723418|H,-1.3197276865,-2.12718721 6,-0.3394733981|H,-1.1100136099,-1.2867429129,1.2492664205|H,-1.605706 1807,-0.0000673355,-1.4747430691|H,-1.3211819731,2.1271820182,-0.33980 82209|H,-1.1104799092,1.2869141588,1.249097013||Version=EM64W-G09RevD. 01|State=1-A|HF=-232.8783953|RMSD=9.067e-009|RMSF=1.363e-004|Dipole=0. ,-0.0003534,0.0445548|Quadrupole=-4.0180599,2.0806955,1.9373644,-0.000 0308,0.,0.0017991|PG=C01 [X(C6H10)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 14:38:11 2016. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1025068051,1.2095392532,0.17699674 C,0,1.4206405549,0.000066562,-0.4119761913 C,0,1.1009489792,-1.2094469263,0.1771587511 C,0,-1.1009368741,-1.2094581664,0.1771582497 C,0,-1.420640544,0.0000523765,-0.4119762184 C,0,-1.1025189095,1.2095279984,0.1769971969 H,0,1.1104672554,1.2869260983,1.2490965063 H,0,1.3211605804,2.1271951851,-0.3398092218 H,0,1.6057062106,-0.0000516857,-1.4747430388 H,0,1.110026223,-1.2867309735,1.2492669726 H,0,1.3197490985,-2.1271740642,-0.3394723418 H,0,-1.3197276865,-2.127187216,-0.3394733981 H,0,-1.1100136099,-1.2867429129,1.2492664205 H,0,-1.6057061807,-0.0000673355,-1.4747430691 H,0,-1.3211819731,2.1271820182,-0.3398082209 H,0,-1.1104799092,1.2869141588,1.249097013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.205 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0749 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0756 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0788 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2019 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0749 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0749 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3824 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0788 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3049 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0931 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6658 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.4243 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.729 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0428 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.3435 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.3411 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3672 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.0684 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6438 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.4838 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.7364 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.5811 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3672 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.7364 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 90.4838 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6438 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.0684 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.5811 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.0428 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.3411 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.3435 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3049 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.729 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 90.4243 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6658 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.0931 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.6414 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 94.3688 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 33.4235 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -167.5663 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.6719 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -17.6617 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -124.6481 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 120.0931 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.0931 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.2588 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.6481 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.2588 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.6727 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -33.4922 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 176.7459 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -94.3381 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 167.4971 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 17.7352 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 124.6528 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -120.0931 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 120.0931 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -115.2541 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.6529 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 115.254 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.6726 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 94.3381 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -176.7459 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -17.7351 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 33.4922 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -167.4971 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.6415 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 176.6719 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -33.4235 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -94.3688 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 17.6617 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 167.5663 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 1.102507 1.209539 0.176997 2 6 0 1.420641 0.000067 -0.411976 3 6 0 1.100949 -1.209447 0.177159 4 6 0 -1.100937 -1.209458 0.177158 5 6 0 -1.420641 0.000052 -0.411976 6 6 0 -1.102519 1.209528 0.176997 7 1 0 1.110467 1.286926 1.249097 8 1 0 1.321161 2.127195 -0.339809 9 1 0 1.605706 -0.000052 -1.474743 10 1 0 1.110026 -1.286731 1.249267 11 1 0 1.319749 -2.127174 -0.339472 12 1 0 -1.319728 -2.127187 -0.339473 13 1 0 -1.110014 -1.286743 1.249266 14 1 0 -1.605706 -0.000067 -1.474743 15 1 0 -1.321182 2.127182 -0.339808 16 1 0 -1.110480 1.286914 1.249097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382361 0.000000 3 C 2.418987 1.382825 0.000000 4 C 3.272111 2.858038 2.201886 0.000000 5 C 2.859374 2.841281 2.858038 1.382825 0.000000 6 C 2.205026 2.859374 3.272111 2.418987 1.382361 7 H 1.074919 2.124000 2.716803 3.503041 3.289637 8 H 1.075635 2.130676 3.383627 4.155366 3.470939 9 H 2.108214 1.078760 2.108601 3.393723 3.207530 10 H 2.716834 2.124161 1.074928 2.458403 3.289349 11 H 3.383429 2.130866 1.075641 2.639854 3.469882 12 H 4.155443 3.469882 2.639854 1.075641 2.130866 13 H 3.503774 3.289349 2.458403 1.074928 2.124161 14 H 3.394968 3.207530 3.393724 2.108601 1.078760 15 H 2.642617 3.470939 4.155366 3.383627 2.130676 16 H 2.460223 3.289637 3.503040 2.716803 2.124000 6 7 8 9 10 6 C 0.000000 7 H 2.460223 0.000000 8 H 2.642617 1.809714 0.000000 9 H 3.394969 3.053011 2.427802 0.000000 10 H 3.503773 2.573657 3.771556 3.053109 0.000000 11 H 4.155443 3.771396 4.254369 2.428016 1.809536 12 H 3.383429 4.481693 5.007401 3.791003 3.022278 13 H 2.716834 3.399163 4.482270 4.055975 2.220040 14 H 2.108214 4.056261 3.792080 3.211412 4.055975 15 H 1.075635 3.023833 2.642343 3.792081 4.482269 16 H 1.074919 2.220947 3.023834 4.056261 3.399161 11 12 13 14 15 11 H 0.000000 12 H 2.639477 0.000000 13 H 3.022278 1.809536 0.000000 14 H 3.791004 2.428016 3.053109 0.000000 15 H 5.007401 4.254369 3.771556 2.427802 0.000000 16 H 4.481692 3.771396 2.573657 3.053011 1.809714 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 -1.102513 -1.209491 0.177109 2 6 0 -1.420641 -0.000017 -0.411864 3 6 0 -1.100942 1.209495 0.177271 4 6 0 1.100943 1.209495 0.177271 5 6 0 1.420641 -0.000018 -0.411864 6 6 0 1.102512 -1.209492 0.177110 7 1 0 -1.110474 -1.286878 1.249209 8 1 0 -1.321172 -2.127146 -0.339697 9 1 0 -1.605706 0.000103 -1.474631 10 1 0 -1.110019 1.286779 1.249379 11 1 0 -1.319738 2.127224 -0.339360 12 1 0 1.319739 2.127223 -0.339361 13 1 0 1.110021 1.286779 1.249379 14 1 0 1.605706 0.000101 -1.474631 15 1 0 1.321171 -2.127147 -0.339696 16 1 0 1.110473 -1.286878 1.249209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184906 3.5942637 2.3073532 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 226.7314062711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-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\boat qst2 621 DFT opt.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=19589765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.878395329 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0006 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=19559881. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 3.19D+01 4.48D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 3.72D+00 5.74D-01. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 3.82D-01 2.68D-01. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 2.83D-02 1.04D-01. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 1.10D-03 1.06D-02. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 1.78D-05 1.19D-03. 3 vectors produced by pass 6 Test12= 6.67D-14 3.33D-08 XBig12= 1.39D-06 4.07D-04. 3 vectors produced by pass 7 Test12= 6.67D-14 3.33D-08 XBig12= 8.85D-08 7.75D-05. 3 vectors produced by pass 8 Test12= 6.67D-14 3.33D-08 XBig12= 2.11D-09 1.01D-05. 3 vectors produced by pass 9 Test12= 6.67D-14 3.33D-08 XBig12= 1.31D-10 3.47D-06. 3 vectors produced by pass 10 Test12= 6.67D-14 3.33D-08 XBig12= 1.40D-11 7.95D-07. 1 vectors produced by pass 11 Test12= 6.67D-14 3.33D-08 XBig12= 5.06D-13 2.34D-07. InvSVY: IOpt=1 It= 1 EMax= 5.91D-16 Solved reduced A of dimension 34 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 6105 ScalPx= 1.50D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560249. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-02 8.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.79D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.14D-07 9.04D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-09 6.25D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.91D-12 3.51D-07. 33 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.87D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 68.47 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 -- -11.22776 -11.22770 -11.22763 -11.22757 -11.21010 Alpha occ. eigenvalues -- -11.21006 -1.08438 -1.03762 -0.93778 -0.87836 Alpha occ. eigenvalues -- -0.77275 -0.72688 -0.65683 -0.62453 -0.60762 Alpha occ. eigenvalues -- -0.56390 -0.53865 -0.51947 -0.50794 -0.48159 Alpha occ. eigenvalues -- -0.47838 -0.30057 -0.29550 Alpha virt. eigenvalues -- 0.14726 0.15099 0.23872 0.26219 0.27692 Alpha virt. eigenvalues -- 0.29026 0.31355 0.32914 0.33812 0.35185 Alpha virt. eigenvalues -- 0.36862 0.39023 0.39845 0.42440 0.49782 Alpha virt. eigenvalues -- 0.53751 0.59480 0.67102 0.70178 0.75212 Alpha virt. eigenvalues -- 0.75461 0.76357 0.81336 0.81775 0.84783 Alpha virt. eigenvalues -- 0.86620 0.90161 0.91961 0.96364 0.98574 Alpha virt. eigenvalues -- 1.03356 1.05505 1.10039 1.13473 1.14677 Alpha virt. eigenvalues -- 1.16387 1.17405 1.17956 1.18618 1.20855 Alpha virt. eigenvalues -- 1.22809 1.23331 1.25833 1.31329 1.35170 Alpha virt. eigenvalues -- 1.37199 1.45900 1.46775 1.54513 1.70246 Alpha virt. eigenvalues -- 1.79559 1.80813 1.80816 1.88266 1.93853 Alpha virt. eigenvalues -- 2.03049 2.08693 2.11028 2.16774 2.19563 Alpha virt. eigenvalues -- 2.28573 2.35035 2.37219 2.38725 2.39396 Alpha virt. eigenvalues -- 2.39828 2.46896 2.52193 2.59868 2.61069 Alpha virt. eigenvalues -- 2.64450 2.67570 2.70528 2.86640 2.87560 Alpha virt. eigenvalues -- 2.92700 2.94339 3.13796 3.19193 3.23819 Alpha virt. eigenvalues -- 3.28657 4.55758 4.69909 4.73717 4.82167 Alpha virt. eigenvalues -- 4.85492 4.96838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139667 0.540870 -0.059786 -0.027463 -0.030223 0.112116 2 C 0.540870 4.886106 0.539278 -0.030383 -0.059810 -0.030223 3 C -0.059786 0.539278 5.139886 0.114100 -0.030383 -0.027463 4 C -0.027463 -0.030383 0.114100 5.139886 0.539278 -0.059786 5 C -0.030223 -0.059810 -0.030383 0.539278 4.886106 0.540870 6 C 0.112116 -0.030223 -0.027463 -0.059786 0.540870 5.139667 7 H 0.397761 -0.042089 -0.002323 0.000920 -0.000575 -0.016931 8 H 0.393622 -0.034970 0.003779 0.000237 0.000231 -0.008958 9 H -0.044411 0.403835 -0.044435 0.000391 -0.000599 0.000384 10 H -0.002318 -0.042049 0.397717 -0.017084 -0.000565 0.000923 11 H 0.003783 -0.034966 0.393603 -0.009118 0.000235 0.000239 12 H 0.000239 0.000235 -0.009118 0.393603 -0.034966 0.003783 13 H 0.000923 -0.000565 -0.017084 0.397717 -0.042049 -0.002318 14 H 0.000384 -0.000599 0.000391 -0.044435 0.403835 -0.044411 15 H -0.008958 0.000231 0.000237 0.003779 -0.034970 0.393622 16 H -0.016931 -0.000575 0.000920 -0.002323 -0.042089 0.397761 7 8 9 10 11 12 1 C 0.397761 0.393622 -0.044411 -0.002318 0.003783 0.000239 2 C -0.042089 -0.034970 0.403835 -0.042049 -0.034966 0.000235 3 C -0.002323 0.003779 -0.044435 0.397717 0.393603 -0.009118 4 C 0.000920 0.000237 0.000391 -0.017084 -0.009118 0.393603 5 C -0.000575 0.000231 -0.000599 -0.000565 0.000235 -0.034966 6 C -0.016931 -0.008958 0.000384 0.000923 0.000239 0.003783 7 H 0.506848 -0.028583 0.003536 0.002227 -0.000063 -0.000010 8 H -0.028583 0.496280 -0.003737 -0.000063 -0.000118 -0.000002 9 H 0.003536 -0.003737 0.520284 0.003534 -0.003733 -0.000004 10 H 0.002227 -0.000063 0.003534 0.506912 -0.028550 0.000430 11 H -0.000063 -0.000118 -0.003733 -0.028550 0.496373 -0.000322 12 H -0.000010 -0.000002 -0.000004 0.000430 -0.000322 0.496373 13 H -0.000135 -0.000010 -0.000018 -0.002751 0.000430 -0.028550 14 H -0.000018 -0.000003 0.000030 -0.000018 -0.000004 -0.003733 15 H 0.000423 -0.000318 -0.000003 -0.000010 -0.000002 -0.000118 16 H -0.002737 0.000423 -0.000018 -0.000135 -0.000010 -0.000063 13 14 15 16 1 C 0.000923 0.000384 -0.008958 -0.016931 2 C -0.000565 -0.000599 0.000231 -0.000575 3 C -0.017084 0.000391 0.000237 0.000920 4 C 0.397717 -0.044435 0.003779 -0.002323 5 C -0.042049 0.403835 -0.034970 -0.042089 6 C -0.002318 -0.044411 0.393622 0.397761 7 H -0.000135 -0.000018 0.000423 -0.002737 8 H -0.000010 -0.000003 -0.000318 0.000423 9 H -0.000018 0.000030 -0.000003 -0.000018 10 H -0.002751 -0.000018 -0.000010 -0.000135 11 H 0.000430 -0.000004 -0.000002 -0.000010 12 H -0.028550 -0.003733 -0.000118 -0.000063 13 H 0.506912 0.003534 -0.000063 0.002227 14 H 0.003534 0.520284 -0.003737 0.003536 15 H -0.000063 -0.003737 0.496280 -0.028583 16 H 0.002227 0.003536 -0.028583 0.506849 Mulliken charges: 1 1 C -0.399274 2 C -0.094327 3 C -0.399319 4 C -0.399319 5 C -0.094327 6 C -0.399274 7 H 0.181748 8 H 0.182190 9 H 0.164963 10 H 0.181798 11 H 0.182222 12 H 0.182222 13 H 0.181798 14 H 0.164963 15 H 0.182190 16 H 0.181748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035336 2 C 0.070636 3 C -0.035299 4 C -0.035299 5 C 0.070636 6 C -0.035336 APT charges: 1 1 C 0.098803 2 C -0.131924 3 C 0.099669 4 C 0.099669 5 C -0.131924 6 C 0.098803 7 H -0.017390 8 H -0.017071 9 H 0.003192 10 H -0.017716 11 H -0.017564 12 H -0.017564 13 H -0.017716 14 H 0.003192 15 H -0.017071 16 H -0.017390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064342 2 C -0.128732 3 C 0.064390 4 C 0.064390 5 C -0.128732 6 C 0.064342 Electronic spatial extent (au): = 600.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0009 Z= 0.1132 Tot= 0.1133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8522 YY= -35.6491 ZZ= -35.8419 XY= 0.0000 XZ= 0.0000 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4044 YY= 2.7986 ZZ= 2.6058 XY= 0.0000 XZ= 0.0000 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0126 ZZZ= 1.3168 XYY= 0.0000 XXY= 0.0080 XXZ= -2.7032 XZZ= 0.0000 YZZ= -0.0013 YYZ= -1.4477 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.3181 YYYY= -312.6912 ZZZZ= -91.9036 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0117 ZZZX= 0.0000 ZZZY= -0.0121 XXYY= -119.4907 XXZZ= -78.9820 YYZZ= -69.1452 XXYZ= -0.0030 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.267314062711D+02 E-N=-9.952811062732D+02 KE= 2.327486640993D+02 Exact polarizability: 73.844 0.000 78.662 0.000 -0.032 52.897 Approx polarizability: 71.028 0.000 77.852 0.000 -0.044 50.631 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 --- -852.0164 -4.7784 -3.7192 -0.0002 0.0005 0.0007 Low frequencies --- 6.0443 146.1184 320.1521 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.6042972 1.5084112 0.3695891 Diagonal vibrational hyperpolarizability: 0.0000011 0.4529978 -0.8314957 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 -- -852.0164 146.1159 320.1521 Red. masses -- 8.2895 2.2464 5.9253 Frc consts -- 3.5455 0.0283 0.3578 IR Inten -- 0.8262 0.0000 0.0601 Raman Activ -- 27.8529 0.5098 77.7144 Depolar (P) -- 0.7492 0.7500 0.1995 Depolar (U) -- 0.8566 0.8571 0.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.06 0.03 0.01 0.04 0.16 0.31 0.01 -0.01 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.18 0.00 0.01 3 6 -0.39 -0.06 -0.03 -0.01 0.04 -0.16 0.31 -0.01 -0.01 4 6 0.39 -0.06 -0.03 -0.01 -0.04 0.16 -0.31 -0.01 -0.01 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.18 0.00 0.01 6 6 -0.39 -0.06 0.03 0.01 -0.04 -0.16 -0.31 0.01 -0.01 7 1 -0.27 -0.06 0.03 0.11 0.22 0.17 0.12 -0.01 -0.01 8 1 0.02 0.01 0.04 -0.04 -0.04 0.33 0.29 0.02 -0.01 9 1 0.00 0.06 0.00 0.00 -0.19 0.00 0.28 0.00 0.00 10 1 0.27 -0.06 -0.03 -0.11 0.22 -0.17 0.12 0.01 -0.01 11 1 -0.02 0.01 -0.04 0.04 -0.04 -0.33 0.29 -0.02 -0.01 12 1 0.02 0.01 -0.04 0.04 0.04 0.33 -0.29 -0.02 -0.01 13 1 -0.27 -0.06 -0.03 -0.11 -0.22 0.17 -0.12 0.01 -0.01 14 1 0.00 0.06 0.00 0.00 0.19 0.00 -0.28 0.00 0.00 15 1 -0.02 0.01 0.04 -0.04 0.04 -0.33 -0.29 0.02 -0.01 16 1 0.27 -0.06 0.03 0.11 -0.22 -0.17 -0.12 -0.01 -0.01 4 5 6 A A A Frequencies -- 368.4196 416.2645 435.8540 Red. masses -- 4.5095 2.1447 1.7714 Frc consts -- 0.3606 0.2190 0.1983 IR Inten -- 0.0009 5.2889 8.0541 Raman Activ -- 22.6189 17.8156 0.4805 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.08 -0.02 0.08 0.00 0.09 0.05 2 6 0.00 0.14 0.00 0.16 0.00 0.03 0.01 0.00 -0.12 3 6 -0.21 0.16 0.05 -0.08 0.02 0.08 0.00 -0.09 0.05 4 6 -0.21 -0.16 -0.05 -0.08 -0.02 -0.08 0.00 0.09 -0.05 5 6 0.00 -0.14 0.00 0.16 0.00 -0.03 0.01 0.00 0.12 6 6 0.21 -0.16 0.05 -0.08 0.02 -0.08 0.00 -0.09 -0.05 7 1 0.22 0.16 -0.05 -0.27 -0.05 0.08 0.02 0.37 0.07 8 1 0.24 0.15 -0.04 -0.03 0.01 0.00 -0.02 -0.04 0.29 9 1 -0.01 0.17 0.00 0.53 0.00 -0.04 0.02 0.00 -0.12 10 1 -0.21 0.16 0.05 -0.27 0.05 0.08 0.02 -0.37 0.07 11 1 -0.23 0.15 0.04 -0.03 -0.01 0.00 -0.02 0.04 0.29 12 1 -0.23 -0.15 -0.04 -0.03 0.01 0.00 -0.02 -0.04 -0.29 13 1 -0.21 -0.16 -0.05 -0.27 -0.05 -0.08 0.02 0.37 -0.07 14 1 -0.01 -0.17 0.00 0.53 0.00 0.04 0.02 0.00 0.12 15 1 0.24 -0.15 0.04 -0.03 -0.01 0.00 -0.02 0.04 -0.29 16 1 0.22 -0.16 0.05 -0.27 0.05 -0.08 0.02 -0.37 -0.07 7 8 9 A A A Frequencies -- 438.0109 472.0873 817.3707 Red. masses -- 2.0857 1.8236 1.4131 Frc consts -- 0.2358 0.2394 0.5562 IR Inten -- 0.1060 0.0082 0.1196 Raman Activ -- 1.7466 8.8792 4.3534 Depolar (P) -- 0.0586 0.1392 0.7300 Depolar (U) -- 0.1108 0.2444 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.04 -0.09 -0.02 0.00 -0.03 -0.01 2 6 0.15 0.00 -0.11 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.05 -0.04 0.05 -0.04 0.09 -0.02 -0.01 0.03 -0.01 4 6 0.05 -0.04 0.05 0.04 0.09 -0.02 0.01 0.03 -0.01 5 6 -0.15 0.00 -0.11 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.06 0.04 0.05 0.04 -0.09 -0.02 0.00 -0.03 -0.01 7 1 -0.19 0.18 0.06 -0.12 -0.33 -0.04 0.24 0.08 -0.01 8 1 0.06 -0.02 0.12 0.00 0.03 -0.25 -0.37 -0.03 0.13 9 1 0.49 0.00 -0.17 0.29 0.00 0.05 -0.22 0.00 0.06 10 1 -0.19 -0.18 0.06 -0.12 0.33 -0.04 0.20 -0.07 -0.01 11 1 0.05 0.02 0.12 0.00 -0.03 -0.25 -0.39 0.02 0.13 12 1 -0.05 0.02 0.12 0.00 -0.03 -0.25 0.39 0.02 0.13 13 1 0.19 -0.18 0.06 0.12 0.33 -0.04 -0.20 -0.07 -0.01 14 1 -0.49 0.00 -0.17 -0.29 0.00 0.05 0.22 0.00 0.06 15 1 -0.06 -0.02 0.12 0.00 0.03 -0.25 0.37 -0.03 0.13 16 1 0.19 0.18 0.06 0.12 -0.33 -0.04 -0.24 0.08 -0.01 10 11 12 A A A Frequencies -- 818.8647 834.9848 851.9788 Red. masses -- 1.2201 1.4042 1.0857 Frc consts -- 0.4820 0.5768 0.4643 IR Inten -- 23.3055 32.4318 5.9234 Raman Activ -- 1.5767 5.7424 0.3699 Depolar (P) -- 0.7498 0.7500 0.7498 Depolar (U) -- 0.8570 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.02 -0.03 -0.02 0.01 -0.02 -0.04 2 6 0.01 0.06 0.00 0.12 0.00 -0.01 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.02 0.03 -0.02 -0.01 -0.02 0.04 4 6 -0.04 -0.03 -0.03 -0.02 -0.03 0.02 0.01 -0.02 0.04 5 6 -0.01 0.06 0.00 0.12 0.00 0.01 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.02 0.03 0.02 -0.01 -0.02 -0.04 7 1 -0.35 -0.09 0.03 0.14 0.03 -0.02 0.23 0.17 -0.02 8 1 -0.34 0.05 -0.01 -0.39 0.01 0.06 -0.35 -0.06 0.19 9 1 -0.01 0.07 0.00 -0.36 0.00 0.08 0.00 0.08 0.00 10 1 0.37 -0.09 -0.03 0.13 -0.03 -0.02 -0.23 0.18 0.02 11 1 0.30 0.06 0.02 -0.38 -0.01 0.06 0.35 -0.06 -0.19 12 1 -0.30 0.06 0.02 -0.38 0.01 -0.06 -0.35 -0.06 -0.19 13 1 -0.37 -0.09 -0.03 0.13 0.03 0.02 0.23 0.18 0.02 14 1 0.01 0.07 0.00 -0.36 0.00 -0.08 0.00 0.08 0.00 15 1 0.34 0.05 -0.01 -0.39 -0.01 -0.06 0.35 -0.06 0.19 16 1 0.35 -0.09 0.03 0.14 -0.03 0.02 -0.23 0.17 -0.02 13 14 15 A A A Frequencies -- 949.4155 1039.5575 1066.1384 Red. masses -- 1.2088 1.0449 1.0822 Frc consts -- 0.6420 0.6653 0.7247 IR Inten -- 0.0002 0.0003 0.0233 Raman Activ -- 0.6056 2.4947 0.0195 Depolar (P) -- 0.7500 0.7500 0.7418 Depolar (U) -- 0.8571 0.8571 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.06 0.01 -0.01 0.03 0.01 -0.02 0.03 4 6 0.00 -0.03 0.06 0.01 0.01 -0.03 -0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.06 -0.01 0.01 0.03 0.01 -0.02 -0.03 7 1 -0.28 -0.19 0.05 -0.24 0.26 0.00 -0.22 0.27 -0.01 8 1 0.27 0.10 -0.18 0.23 -0.16 0.15 0.18 -0.17 0.16 9 1 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 0.27 0.00 10 1 0.28 -0.19 -0.05 0.24 0.26 0.00 0.22 0.27 0.01 11 1 -0.27 0.10 0.19 -0.23 -0.16 -0.15 -0.18 -0.17 -0.16 12 1 -0.27 -0.10 -0.19 -0.23 0.16 0.15 0.18 -0.17 -0.16 13 1 0.28 0.19 0.05 0.24 -0.26 0.00 -0.22 0.27 0.01 14 1 0.00 0.14 0.00 0.00 -0.21 0.00 0.00 0.27 0.00 15 1 0.27 -0.10 0.18 0.23 0.16 -0.15 -0.18 -0.17 0.16 16 1 -0.28 0.19 -0.05 -0.24 -0.26 0.00 0.22 0.27 -0.01 16 17 18 A A A Frequencies -- 1096.5614 1113.2073 1121.7304 Red. masses -- 1.4124 1.6225 1.4438 Frc consts -- 1.0006 1.1846 1.0704 IR Inten -- 1.9526 5.8755 0.0314 Raman Activ -- 10.9264 0.1003 26.9158 Depolar (P) -- 0.6713 0.7500 0.1766 Depolar (U) -- 0.8034 0.8571 0.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.01 0.05 0.11 0.00 -0.02 -0.10 -0.01 2 6 0.09 0.00 0.00 -0.01 0.00 0.03 -0.02 0.00 -0.02 3 6 -0.05 -0.05 0.01 0.04 -0.11 0.00 -0.02 0.10 -0.01 4 6 0.05 -0.05 0.01 0.04 0.11 0.00 0.02 0.10 -0.01 5 6 -0.09 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 -0.02 6 6 0.05 0.05 0.01 0.05 -0.11 0.00 0.02 -0.10 -0.01 7 1 0.23 -0.05 -0.01 -0.23 -0.05 -0.01 0.23 0.07 0.01 8 1 0.32 0.06 -0.14 -0.26 0.28 -0.18 0.24 -0.27 0.20 9 1 -0.35 0.00 0.08 0.01 0.00 0.04 0.13 0.00 -0.05 10 1 0.23 0.05 -0.01 -0.23 0.05 -0.01 0.23 -0.07 0.01 11 1 0.31 -0.06 -0.14 -0.25 -0.28 -0.18 0.24 0.27 0.20 12 1 -0.31 -0.06 -0.14 -0.25 0.28 0.18 -0.24 0.27 0.20 13 1 -0.23 0.05 -0.01 -0.23 -0.05 0.01 -0.23 -0.07 0.01 14 1 0.35 0.00 0.08 0.01 0.00 -0.04 -0.13 0.00 -0.05 15 1 -0.32 0.06 -0.14 -0.26 -0.28 0.18 -0.24 -0.27 0.20 16 1 -0.23 -0.05 -0.01 -0.23 0.05 0.01 -0.23 0.07 0.01 19 20 21 A A A Frequencies -- 1138.2072 1142.0034 1172.7191 Red. masses -- 1.3648 1.2386 1.2257 Frc consts -- 1.0418 0.9517 0.9932 IR Inten -- 46.5680 0.3628 0.1175 Raman Activ -- 0.8243 6.6375 7.1420 Depolar (P) -- 0.7500 0.7500 0.3843 Depolar (U) -- 0.8571 0.8571 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.02 0.05 -0.01 2 6 0.08 0.00 -0.03 -0.01 0.02 0.00 -0.04 0.00 0.04 3 6 -0.04 -0.04 0.03 0.07 0.01 0.00 -0.02 -0.05 -0.01 4 6 -0.04 0.04 -0.03 0.07 -0.01 0.00 0.02 -0.05 -0.01 5 6 0.08 0.00 0.03 -0.01 -0.02 0.00 0.04 0.00 0.04 6 6 -0.05 -0.04 -0.03 -0.07 -0.01 0.00 0.02 0.05 -0.01 7 1 0.01 -0.07 0.02 0.36 -0.01 -0.01 0.34 -0.01 -0.03 8 1 0.33 0.07 -0.16 0.31 -0.06 -0.03 -0.08 0.09 -0.05 9 1 -0.47 0.00 0.08 0.04 0.01 -0.01 0.46 0.00 -0.04 10 1 -0.04 0.07 0.02 -0.35 -0.02 0.00 0.34 0.01 -0.03 11 1 0.28 -0.08 -0.15 -0.36 -0.06 0.04 -0.08 -0.10 -0.05 12 1 0.28 0.08 0.15 -0.36 0.06 -0.04 0.08 -0.10 -0.05 13 1 -0.04 -0.07 -0.02 -0.35 0.02 0.00 -0.34 0.01 -0.03 14 1 -0.47 0.00 -0.08 0.04 -0.01 0.01 -0.46 0.00 -0.04 15 1 0.33 -0.07 0.16 0.31 0.06 0.03 0.08 0.09 -0.05 16 1 0.01 0.07 -0.02 0.36 0.01 0.01 -0.34 -0.01 -0.03 22 23 24 A A A Frequencies -- 1174.4835 1367.0423 1387.2939 Red. masses -- 1.2135 1.4234 2.1274 Frc consts -- 0.9862 1.5673 2.4123 IR Inten -- 8.2489 4.6196 1.5536 Raman Activ -- 3.9900 7.5917 0.7998 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 -0.02 -0.04 0.05 -0.03 0.03 -0.09 2 6 0.00 0.00 0.00 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.05 0.05 0.00 0.02 -0.04 -0.05 -0.03 -0.03 -0.09 4 6 0.05 -0.05 0.00 -0.02 -0.04 -0.05 -0.03 0.03 0.09 5 6 0.00 0.00 0.00 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.05 0.05 0.00 0.02 -0.04 0.05 -0.03 -0.03 0.09 7 1 -0.41 0.07 0.02 0.21 -0.21 0.04 -0.03 0.42 -0.07 8 1 0.02 -0.11 0.11 0.10 -0.08 0.06 0.13 -0.04 -0.01 9 1 -0.29 0.00 0.04 0.00 0.51 0.00 0.06 0.01 0.18 10 1 -0.42 -0.08 0.02 -0.22 -0.21 -0.04 -0.03 -0.43 -0.07 11 1 0.01 0.11 0.11 -0.10 -0.08 -0.06 0.14 0.04 -0.01 12 1 0.01 -0.11 -0.11 0.10 -0.08 -0.06 0.14 -0.04 0.01 13 1 -0.42 0.08 -0.02 0.22 -0.21 -0.04 -0.03 0.43 0.07 14 1 -0.29 0.00 -0.04 0.00 0.51 0.00 0.06 -0.01 -0.18 15 1 0.02 0.11 -0.11 -0.10 -0.08 0.06 0.13 0.04 0.01 16 1 -0.41 -0.07 -0.02 -0.21 -0.21 0.04 -0.03 -0.42 0.07 25 26 27 A A A Frequencies -- 1394.6730 1397.5846 1552.1525 Red. masses -- 1.9785 1.2893 1.3265 Frc consts -- 2.2674 1.4838 1.8829 IR Inten -- 0.5146 0.0003 7.8569 Raman Activ -- 11.6491 14.7523 0.0053 Depolar (P) -- 0.0698 0.7500 0.5873 Depolar (U) -- 0.1304 0.8571 0.7400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.04 0.00 0.16 0.00 0.06 0.00 0.00 0.11 0.00 3 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.04 0.00 0.16 0.00 -0.06 0.00 0.00 0.11 0.00 6 6 0.02 0.02 -0.09 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 -0.16 0.42 -0.06 0.03 -0.21 0.05 -0.01 -0.16 -0.03 8 1 0.09 -0.05 0.02 -0.02 -0.04 0.05 0.08 -0.19 0.25 9 1 0.03 -0.01 0.17 0.00 0.63 0.00 0.00 -0.47 0.00 10 1 -0.16 -0.41 -0.06 -0.03 -0.20 -0.05 0.01 -0.16 0.03 11 1 0.10 0.05 0.02 0.02 -0.04 -0.05 -0.08 -0.19 -0.25 12 1 -0.10 0.05 0.02 0.02 0.04 0.05 0.08 -0.19 -0.25 13 1 0.16 -0.41 -0.06 -0.03 0.20 0.05 -0.01 -0.16 0.03 14 1 -0.03 -0.01 0.17 0.00 -0.63 0.00 0.00 -0.47 0.00 15 1 -0.09 -0.05 0.02 -0.02 0.04 -0.05 -0.08 -0.19 0.25 16 1 0.16 0.42 -0.06 0.03 0.21 -0.05 0.01 -0.16 -0.03 28 29 30 A A A Frequencies -- 1572.8798 1666.5248 1680.5721 Red. masses -- 1.1943 1.3332 1.2907 Frc consts -- 1.7408 2.1816 2.1479 IR Inten -- 0.0001 0.3756 5.9229 Raman Activ -- 14.4811 3.0831 7.8208 Depolar (P) -- 0.7500 0.7500 0.7226 Depolar (U) -- 0.8571 0.8571 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 3 6 -0.01 0.01 0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 4 6 -0.01 -0.01 -0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 6 6 0.01 -0.01 0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 7 1 -0.05 -0.27 -0.03 0.05 0.31 0.07 -0.07 -0.31 -0.07 8 1 0.03 -0.20 0.31 -0.03 0.15 -0.33 0.02 -0.15 0.33 9 1 0.00 -0.27 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 10 1 0.05 -0.27 0.03 0.05 -0.31 0.07 -0.07 0.32 -0.07 11 1 -0.03 -0.19 -0.31 -0.03 -0.15 -0.34 0.02 0.16 0.34 12 1 -0.03 0.19 0.31 -0.03 0.15 0.34 -0.02 0.16 0.34 13 1 0.05 0.27 -0.03 0.05 0.31 -0.07 0.07 0.32 -0.07 14 1 0.00 0.27 0.00 0.00 0.00 0.05 0.00 0.00 0.05 15 1 0.03 0.20 -0.31 -0.03 -0.15 0.33 -0.02 -0.15 0.33 16 1 -0.05 0.27 0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.07 31 32 33 A A A Frequencies -- 1689.8309 1776.9190 3314.2592 Red. masses -- 1.6068 3.2160 1.0774 Frc consts -- 2.7034 5.9827 6.9729 IR Inten -- 2.2411 0.0001 4.3007 Raman Activ -- 19.8552 52.7832 26.3215 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.03 -0.02 0.13 -0.04 0.00 0.01 0.00 2 6 0.00 -0.11 0.00 0.00 -0.25 0.00 -0.01 0.00 -0.05 3 6 -0.02 0.08 0.02 0.02 0.13 0.04 0.00 -0.01 0.00 4 6 0.02 0.08 0.02 0.02 -0.13 -0.04 0.00 0.01 0.00 5 6 0.00 -0.11 0.00 0.00 0.25 0.00 -0.01 0.00 0.05 6 6 -0.02 0.08 -0.03 -0.02 -0.13 0.04 0.00 -0.01 0.00 7 1 -0.10 -0.34 -0.06 -0.02 -0.29 -0.09 0.00 -0.01 0.13 8 1 -0.06 -0.07 0.28 0.00 0.01 0.21 -0.04 -0.17 -0.10 9 1 0.00 0.25 0.00 0.00 0.36 0.00 0.11 0.00 0.61 10 1 0.10 -0.33 0.05 0.02 -0.29 0.08 0.00 0.01 0.13 11 1 0.06 -0.06 -0.26 0.00 0.01 -0.20 -0.04 0.18 -0.10 12 1 -0.06 -0.06 -0.26 0.00 -0.01 0.20 -0.04 -0.18 0.10 13 1 -0.10 -0.33 0.05 0.02 0.29 -0.08 0.00 -0.01 -0.13 14 1 0.00 0.25 0.00 0.00 -0.36 0.00 0.11 0.00 -0.61 15 1 0.06 -0.07 0.28 0.00 -0.01 -0.21 -0.04 0.17 0.10 16 1 0.10 -0.34 -0.06 -0.02 0.29 0.09 0.00 0.01 -0.13 34 35 36 A A A Frequencies -- 3318.7076 3322.0601 3328.7288 Red. masses -- 1.0820 1.0596 1.0712 Frc consts -- 7.0214 6.8900 6.9934 IR Inten -- 40.0501 0.0153 36.1523 Raman Activ -- 79.0518 30.4412 1.8768 Depolar (P) -- 0.7023 0.7500 0.7500 Depolar (U) -- 0.8251 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.02 -0.02 2 6 -0.01 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 0.03 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.02 0.02 5 6 0.01 0.00 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.03 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.02 0.02 7 1 0.00 0.00 0.07 0.00 0.02 -0.37 0.01 -0.02 0.36 8 1 -0.03 -0.15 -0.09 0.06 0.27 0.16 -0.05 -0.23 -0.13 9 1 0.11 0.00 0.64 0.00 0.00 -0.01 -0.05 0.00 -0.31 10 1 0.00 0.00 0.07 0.00 0.02 0.38 0.01 0.02 0.35 11 1 -0.03 0.15 -0.09 -0.06 0.28 -0.16 -0.05 0.22 -0.13 12 1 0.03 0.15 -0.09 -0.06 -0.28 0.16 -0.05 -0.22 0.13 13 1 0.00 0.00 0.07 0.00 -0.02 -0.38 0.01 -0.02 -0.35 14 1 -0.11 0.00 0.64 0.00 0.00 0.01 -0.05 0.00 0.31 15 1 0.03 -0.15 -0.09 0.06 -0.27 -0.16 -0.05 0.23 0.13 16 1 0.00 0.00 0.07 0.00 -0.02 0.37 0.01 0.02 -0.36 37 38 39 A A A Frequencies -- 3333.2452 3341.9526 3400.6851 Red. masses -- 1.0559 1.0663 1.1178 Frc consts -- 6.9123 7.0164 7.6162 IR Inten -- 45.5080 0.2972 0.0025 Raman Activ -- 0.9604 401.7887 28.4240 Depolar (P) -- 0.7006 0.0705 0.7500 Depolar (U) -- 0.8239 0.1318 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 4 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.04 7 1 0.00 -0.02 0.35 0.01 -0.02 0.34 0.00 -0.02 0.31 8 1 -0.07 -0.30 -0.17 -0.06 -0.28 -0.16 0.07 0.31 0.17 9 1 0.00 0.00 0.00 -0.04 0.00 -0.23 0.00 0.00 -0.01 10 1 0.00 -0.02 -0.36 0.01 0.02 0.34 0.00 -0.03 -0.34 11 1 0.07 -0.30 0.18 -0.06 0.27 -0.16 -0.08 0.34 -0.19 12 1 -0.07 -0.30 0.18 0.06 0.27 -0.16 -0.08 -0.34 0.19 13 1 0.00 -0.02 -0.36 -0.01 0.02 0.34 0.00 0.03 0.34 14 1 0.00 0.00 0.00 0.04 0.00 -0.23 0.00 0.00 0.01 15 1 0.07 -0.30 -0.17 0.06 -0.28 -0.16 0.07 -0.31 -0.17 16 1 0.00 -0.02 0.35 -0.01 -0.02 0.34 0.00 0.02 -0.31 40 41 42 A A A Frequencies -- 3403.1693 3414.6069 3419.9187 Red. masses -- 1.1168 1.1157 1.1151 Frc consts -- 7.6205 7.6643 7.6839 IR Inten -- 1.2074 15.2342 54.6877 Raman Activ -- 39.4219 97.6777 105.8484 Depolar (P) -- 0.7500 0.7499 0.6509 Depolar (U) -- 0.8571 0.8571 0.7885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 7 1 0.00 0.03 -0.33 0.00 -0.03 0.34 0.00 0.03 -0.36 8 1 -0.07 -0.33 -0.19 0.07 0.29 0.16 -0.07 -0.29 -0.16 9 1 -0.02 0.00 -0.12 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.02 -0.31 0.00 -0.03 -0.36 0.00 -0.03 -0.35 11 1 -0.07 0.30 -0.17 -0.07 0.31 -0.17 -0.06 0.28 -0.16 12 1 -0.07 -0.30 0.17 0.07 0.31 -0.17 0.06 0.28 -0.16 13 1 0.00 0.02 0.31 0.00 -0.03 -0.36 0.00 -0.03 -0.35 14 1 -0.02 0.00 0.12 0.00 0.00 0.00 0.02 0.00 -0.10 15 1 -0.07 0.33 0.19 -0.07 0.29 0.16 0.07 -0.29 -0.16 16 1 0.00 -0.03 0.33 0.00 -0.03 0.34 0.00 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.41240 502.11708 782.16947 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00008 Z 0.00000 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21685 0.17250 0.11074 Rotational constants (GHZ): 4.51849 3.59426 2.30735 1 imaginary frequencies ignored. Zero-point vibrational energy 394868.9 (Joules/Mol) 94.37594 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.23 460.63 530.07 598.91 627.10 (Kelvin) 630.20 679.23 1176.01 1178.16 1201.36 1225.81 1366.00 1495.69 1533.93 1577.71 1601.66 1613.92 1637.62 1643.09 1687.28 1689.82 1966.87 1996.00 2006.62 2010.81 2233.20 2263.02 2397.75 2417.97 2431.29 2556.59 4768.47 4774.87 4779.70 4789.29 4795.79 4808.32 4892.82 4896.40 4912.85 4920.49 Zero-point correction= 0.150398 (Hartree/Particle) Thermal correction to Energy= 0.156291 Thermal correction to Enthalpy= 0.157235 Thermal correction to Gibbs Free Energy= 0.121314 Sum of electronic and zero-point Energies= -232.727998 Sum of electronic and thermal Energies= -232.722104 Sum of electronic and thermal Enthalpies= -232.721160 Sum of electronic and thermal Free Energies= -232.757081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.074 22.520 75.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.553 Vibrational 96.297 16.558 9.920 Vibration 1 0.617 1.907 2.722 Vibration 2 0.706 1.635 1.309 Vibration 3 0.741 1.537 1.086 Vibration 4 0.779 1.435 0.905 Vibration 5 0.796 1.392 0.840 Vibration 6 0.798 1.387 0.833 Vibration 7 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.158309D-55 -55.800493 -128.485384 Total V=0 0.238491D+14 13.377471 30.802766 Vib (Bot) 0.382032D-68 -68.417901 -157.538038 Vib (Bot) 1 0.138926D+01 0.142785 0.328774 Vib (Bot) 2 0.587113D+00 -0.231278 -0.532538 Vib (Bot) 3 0.494695D+00 -0.305663 -0.703815 Vib (Bot) 4 0.423023D+00 -0.373636 -0.860329 Vib (Bot) 5 0.397932D+00 -0.400191 -0.921475 Vib (Bot) 6 0.395297D+00 -0.403076 -0.928117 Vib (Bot) 7 0.356666D+00 -0.447739 -1.030956 Vib (V=0) 0.575525D+01 0.760064 1.750112 Vib (V=0) 1 0.197650D+01 0.295897 0.681328 Vib (V=0) 2 0.127117D+01 0.104203 0.239937 Vib (V=0) 3 0.120337D+01 0.080398 0.185122 Vib (V=0) 4 0.115494D+01 0.062560 0.144050 Vib (V=0) 5 0.113902D+01 0.056532 0.130170 Vib (V=0) 6 0.113739D+01 0.055908 0.128732 Vib (V=0) 7 0.111417D+01 0.046953 0.108114 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.141778D+06 5.151610 11.862021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328664 -0.000154483 -0.000071564 2 6 0.000008642 0.000317801 -0.000000626 3 6 -0.000412870 -0.000160356 0.000057142 4 6 0.000412868 -0.000160342 0.000057145 5 6 -0.000008645 0.000317787 -0.000000626 6 6 -0.000328659 -0.000154476 -0.000071566 7 1 -0.000051691 0.000004186 0.000003646 8 1 -0.000019503 0.000004104 -0.000000625 9 1 -0.000011727 -0.000002362 -0.000006913 10 1 0.000063149 -0.000005804 0.000008396 11 1 0.000031318 -0.000003094 0.000010544 12 1 -0.000031309 -0.000003097 0.000010548 13 1 -0.000063153 -0.000005799 0.000008398 14 1 0.000011727 -0.000002357 -0.000006913 15 1 0.000019494 0.000004102 -0.000000629 16 1 0.000051694 0.000004192 0.000003645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412870 RMS 0.000136320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242141 RMS 0.000053911 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 --- -0.08253 0.00266 0.00853 0.01314 0.01558 Eigenvalues --- 0.01701 0.02776 0.02882 0.03497 0.03721 Eigenvalues --- 0.04489 0.04536 0.04965 0.05564 0.06088 Eigenvalues --- 0.06187 0.06281 0.06358 0.06411 0.06789 Eigenvalues --- 0.07530 0.07918 0.08663 0.12226 0.12283 Eigenvalues --- 0.13810 0.15143 0.20522 0.38134 0.38840 Eigenvalues --- 0.39086 0.39517 0.39704 0.39934 0.40155 Eigenvalues --- 0.40172 0.40202 0.40591 0.40617 0.49416 Eigenvalues --- 0.49559 0.58509 Eigenvalue 1 is -8.25D-02 should be greater than 0.000000 Eigenvector: R7 R2 R10 R5 R1 1 -0.56701 0.56501 0.14961 0.14961 -0.14912 R13 D36 D20 D4 D42 1 -0.14912 0.11180 -0.11180 -0.11131 0.11131 Angle between quadratic step and forces= 31.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055905 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 -0.00018 0.00000 -0.00106 -0.00106 2.61123 R2 4.16689 0.00018 0.00000 0.00168 0.00168 4.16857 R3 2.03130 0.00000 0.00000 0.00002 0.00002 2.03132 R4 2.03266 0.00000 0.00000 0.00002 0.00002 2.03267 R5 2.61316 0.00020 0.00000 0.00117 0.00117 2.61433 R6 2.03856 0.00000 0.00000 0.00002 0.00002 2.03858 R7 4.16096 -0.00024 0.00000 -0.00415 -0.00415 4.15681 R8 2.03132 0.00001 0.00000 0.00004 0.00004 2.03136 R9 2.03267 0.00000 0.00000 0.00001 0.00001 2.03268 R10 2.61316 0.00020 0.00000 0.00117 0.00117 2.61433 R11 2.03267 0.00000 0.00000 0.00001 0.00001 2.03268 R12 2.03132 0.00001 0.00000 0.00004 0.00004 2.03136 R13 2.61228 -0.00018 0.00000 -0.00106 -0.00106 2.61123 R14 2.03856 0.00000 0.00000 0.00002 0.00002 2.03858 R15 2.03266 0.00000 0.00000 0.00002 0.00002 2.03267 R16 2.03130 0.00000 0.00000 0.00002 0.00002 2.03132 A1 1.80301 -0.00003 0.00000 -0.00037 -0.00037 1.80264 A2 2.07857 0.00002 0.00000 0.00019 0.00019 2.07876 A3 2.08856 0.00001 0.00000 0.00014 0.00014 2.08870 A4 1.57820 -0.00002 0.00000 -0.00019 -0.00019 1.57802 A5 1.77551 0.00000 0.00000 0.00024 0.00024 1.77574 A6 2.00015 0.00000 0.00000 -0.00017 -0.00017 1.99998 A7 2.13005 0.00001 0.00000 -0.00008 -0.00008 2.12997 A8 2.04803 0.00000 0.00000 0.00009 0.00009 2.04812 A9 2.04799 -0.00001 0.00000 -0.00019 -0.00019 2.04780 A10 1.80410 0.00002 0.00000 0.00058 0.00058 1.80467 A11 2.07814 -0.00002 0.00000 -0.00032 -0.00032 2.07782 A12 2.08818 -0.00001 0.00000 -0.00024 -0.00024 2.08794 A13 1.57924 0.00004 0.00000 0.00076 0.00076 1.58000 A14 1.77563 0.00000 0.00000 -0.00005 -0.00005 1.77559 A15 1.99982 -0.00001 0.00000 -0.00010 -0.00010 1.99972 A16 1.80410 0.00002 0.00000 0.00058 0.00058 1.80467 A17 1.77564 0.00000 0.00000 -0.00005 -0.00005 1.77559 A18 1.57924 0.00004 0.00000 0.00076 0.00076 1.58000 A19 2.08818 -0.00001 0.00000 -0.00024 -0.00024 2.08794 A20 2.07814 -0.00002 0.00000 -0.00032 -0.00032 2.07782 A21 1.99982 -0.00001 0.00000 -0.00010 -0.00010 1.99972 A22 2.13005 0.00001 0.00000 -0.00008 -0.00008 2.12997 A23 2.04799 -0.00001 0.00000 -0.00019 -0.00019 2.04780 A24 2.04803 0.00000 0.00000 0.00009 0.00009 2.04812 A25 1.80301 -0.00003 0.00000 -0.00037 -0.00037 1.80264 A26 1.77551 0.00000 0.00000 0.00024 0.00024 1.77574 A27 1.57820 -0.00002 0.00000 -0.00019 -0.00019 1.57802 A28 2.08856 0.00001 0.00000 0.00014 0.00014 2.08870 A29 2.07857 0.00002 0.00000 0.00019 0.00019 2.07876 A30 2.00015 0.00000 0.00000 -0.00017 -0.00017 1.99998 D1 -1.12821 0.00001 0.00000 0.00041 0.00041 -1.12780 D2 1.64705 0.00001 0.00000 -0.00017 -0.00017 1.64688 D3 0.58335 -0.00003 0.00000 0.00003 0.00003 0.58338 D4 -2.92458 -0.00004 0.00000 -0.00055 -0.00055 -2.92513 D5 -3.08351 0.00002 0.00000 0.00031 0.00031 -3.08320 D6 -0.30825 0.00002 0.00000 -0.00027 -0.00027 -0.30852 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17552 0.00000 0.00000 -0.00010 -0.00010 -2.17562 D9 2.09602 0.00001 0.00000 0.00009 0.00009 2.09611 D10 -2.09602 -0.00001 0.00000 -0.00009 -0.00009 -2.09611 D11 2.01165 -0.00001 0.00000 -0.00019 -0.00019 2.01145 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17552 0.00000 0.00000 0.00010 0.00010 2.17562 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01165 0.00001 0.00000 0.00019 0.00019 -2.01145 D16 1.12875 0.00002 0.00000 0.00006 0.00006 1.12881 D17 -0.58455 -0.00004 0.00000 -0.00108 -0.00108 -0.58563 D18 3.08480 0.00003 0.00000 0.00030 0.00030 3.08510 D19 -1.64651 0.00002 0.00000 0.00059 0.00059 -1.64592 D20 2.92338 -0.00004 0.00000 -0.00056 -0.00056 2.92281 D21 0.30954 0.00003 0.00000 0.00082 0.00082 0.31036 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17560 0.00000 0.00000 -0.00004 -0.00004 2.17556 D24 -2.09602 0.00000 0.00000 0.00003 0.00003 -2.09599 D25 2.09602 0.00000 0.00000 -0.00003 -0.00003 2.09599 D26 -2.01156 0.00000 0.00000 -0.00007 -0.00007 -2.01164 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17560 0.00000 0.00000 0.00005 0.00005 -2.17556 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01156 0.00000 0.00000 0.00008 0.00008 2.01164 D31 -1.12875 -0.00002 0.00000 -0.00006 -0.00006 -1.12881 D32 1.64651 -0.00002 0.00000 -0.00059 -0.00059 1.64592 D33 -3.08480 -0.00003 0.00000 -0.00030 -0.00030 -3.08510 D34 -0.30954 -0.00003 0.00000 -0.00082 -0.00082 -0.31036 D35 0.58455 0.00004 0.00000 0.00108 0.00108 0.58563 D36 -2.92338 0.00004 0.00000 0.00056 0.00056 -2.92281 D37 1.12821 -0.00001 0.00000 -0.00041 -0.00041 1.12780 D38 3.08351 -0.00002 0.00000 -0.00031 -0.00031 3.08320 D39 -0.58335 0.00003 0.00000 -0.00003 -0.00003 -0.58338 D40 -1.64705 -0.00001 0.00000 0.00017 0.00017 -1.64688 D41 0.30825 -0.00002 0.00000 0.00027 0.00027 0.30852 D42 2.92458 0.00004 0.00000 0.00055 0.00055 2.92513 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002167 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-3.501131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RHF|6-31G(d)|C6H10|OC113|07-Mar-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Fre q||Title Card Required||0,1|C,1.1025068051,1.2095392532,0.17699674|C,1 .4206405549,0.000066562,-0.4119761913|C,1.1009489792,-1.2094469263,0.1 771587511|C,-1.1009368741,-1.2094581664,0.1771582497|C,-1.420640544,0. 0000523765,-0.4119762184|C,-1.1025189095,1.2095279984,0.1769971969|H,1 .1104672554,1.2869260983,1.2490965063|H,1.3211605804,2.1271951851,-0.3 398092218|H,1.6057062106,-0.0000516857,-1.4747430388|H,1.110026223,-1. 2867309735,1.2492669726|H,1.3197490985,-2.1271740642,-0.3394723418|H,- 1.3197276865,-2.127187216,-0.3394733981|H,-1.1100136099,-1.2867429129, 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 14:38:26 2016.