Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5976. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d,p) geom=connectivit y ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- DA_TS_B3LYP_OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.32282 -0.70312 -0.28963 H 1.87121 -1.21311 -1.08038 C 0.44615 -1.43656 0.48988 H 0.39373 -2.51698 0.37938 H 0.12784 -1.06832 1.45858 C 1.32235 0.70361 -0.28996 H 1.8701 1.21362 -1.08115 C 0.44545 1.43705 0.4893 H 0.12739 1.0695 1.45834 H 0.39227 2.51734 0.37785 C -1.57595 0.69277 -0.22685 H -2.07518 1.23433 0.57157 H -1.47462 1.23638 -1.15942 C -1.57516 -0.69375 -0.22805 H -1.47199 -1.23533 -1.16158 H -2.07473 -1.23743 0.56869 Add virtual bond connecting atoms C11 and C8 Dist= 4.29D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.58D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.50D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.58D+00. The following ModRedundant input section has been read: B 8 11 2.2700 B B 3 14 2.2700 B Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 estimate D2E/DX2 ! ! R2 R(1,3) 1.3835 estimate D2E/DX2 ! ! R3 R(1,6) 1.4067 estimate D2E/DX2 ! ! R4 R(3,4) 1.0873 estimate D2E/DX2 ! ! R5 R(3,5) 1.0841 estimate D2E/DX2 ! ! R6 R(3,14) 2.27 estimate D2E/DX2 ! ! R7 R(5,14) 2.426 estimate D2E/DX2 ! ! R8 R(6,7) 1.0891 estimate D2E/DX2 ! ! R9 R(6,8) 1.3835 estimate D2E/DX2 ! ! R10 R(8,9) 1.0841 estimate D2E/DX2 ! ! R11 R(8,10) 1.0873 estimate D2E/DX2 ! ! R12 R(8,11) 2.27 estimate D2E/DX2 ! ! R13 R(9,11) 2.4255 estimate D2E/DX2 ! ! R14 R(9,12) 2.3801 estimate D2E/DX2 ! ! R15 R(11,12) 1.0863 estimate D2E/DX2 ! ! R16 R(11,13) 1.0842 estimate D2E/DX2 ! ! R17 R(11,14) 1.3865 estimate D2E/DX2 ! ! R18 R(14,15) 1.0842 estimate D2E/DX2 ! ! R19 R(14,16) 1.0863 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.6792 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.9224 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0087 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0036 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.6257 estimate D2E/DX2 ! ! A6 A(1,3,14) 102.2724 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.4669 estimate D2E/DX2 ! ! A8 A(4,3,14) 104.482 estimate D2E/DX2 ! ! A9 A(1,6,7) 117.9234 estimate D2E/DX2 ! ! A10 A(1,6,8) 122.0196 estimate D2E/DX2 ! ! A11 A(7,6,8) 118.6657 estimate D2E/DX2 ! ! A12 A(6,8,9) 120.6424 estimate D2E/DX2 ! ! A13 A(6,8,10) 119.9977 estimate D2E/DX2 ! ! A14 A(6,8,11) 102.2918 estimate D2E/DX2 ! ! A15 A(9,8,10) 114.4635 estimate D2E/DX2 ! ! A16 A(10,8,11) 104.4698 estimate D2E/DX2 ! ! A17 A(8,9,12) 85.1237 estimate D2E/DX2 ! ! A18 A(8,11,12) 90.7962 estimate D2E/DX2 ! ! A19 A(8,11,13) 91.3602 estimate D2E/DX2 ! ! A20 A(8,11,14) 109.1258 estimate D2E/DX2 ! ! A21 A(9,11,13) 117.007 estimate D2E/DX2 ! ! A22 A(9,11,14) 98.947 estimate D2E/DX2 ! ! A23 A(12,11,13) 115.1632 estimate D2E/DX2 ! ! A24 A(12,11,14) 119.9636 estimate D2E/DX2 ! ! A25 A(13,11,14) 120.0399 estimate D2E/DX2 ! ! A26 A(3,14,11) 109.1148 estimate D2E/DX2 ! ! A27 A(3,14,15) 91.3829 estimate D2E/DX2 ! ! A28 A(3,14,16) 90.7886 estimate D2E/DX2 ! ! A29 A(5,14,11) 98.8704 estimate D2E/DX2 ! ! A30 A(5,14,15) 117.0467 estimate D2E/DX2 ! ! A31 A(5,14,16) 74.6702 estimate D2E/DX2 ! ! A32 A(11,14,15) 120.0218 estimate D2E/DX2 ! ! A33 A(11,14,16) 119.9739 estimate D2E/DX2 ! ! A34 A(15,14,16) 115.1702 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 6.5509 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 160.3984 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -108.3554 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 172.8099 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -33.3426 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 57.9036 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0211 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 166.3699 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -166.3371 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.0116 estimate D2E/DX2 ! ! D11 D(1,3,14,11) -49.5597 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 72.9911 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -171.8073 estimate D2E/DX2 ! ! D14 D(4,3,14,11) -175.3434 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -52.7926 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 62.409 estimate D2E/DX2 ! ! D17 D(1,6,8,9) 33.3453 estimate D2E/DX2 ! ! D18 D(1,6,8,10) -172.7895 estimate D2E/DX2 ! ! D19 D(1,6,8,11) -57.8872 estimate D2E/DX2 ! ! D20 D(7,6,8,9) -160.4034 estimate D2E/DX2 ! ! D21 D(7,6,8,10) -6.5381 estimate D2E/DX2 ! ! D22 D(7,6,8,11) 108.3641 estimate D2E/DX2 ! ! D23 D(6,8,9,12) -122.1937 estimate D2E/DX2 ! ! D24 D(10,8,9,12) 82.5844 estimate D2E/DX2 ! ! D25 D(6,8,11,12) 171.6446 estimate D2E/DX2 ! ! D26 D(6,8,11,13) -73.1611 estimate D2E/DX2 ! ! D27 D(6,8,11,14) 49.4024 estimate D2E/DX2 ! ! D28 D(10,8,11,12) -62.5747 estimate D2E/DX2 ! ! D29 D(10,8,11,13) 52.6196 estimate D2E/DX2 ! ! D30 D(10,8,11,14) 175.1831 estimate D2E/DX2 ! ! D31 D(8,9,11,12) -125.8775 estimate D2E/DX2 ! ! D32 D(8,11,14,3) 0.0856 estimate D2E/DX2 ! ! D33 D(8,11,14,5) 25.2439 estimate D2E/DX2 ! ! D34 D(8,11,14,15) -103.1979 estimate D2E/DX2 ! ! D35 D(8,11,14,16) 102.6008 estimate D2E/DX2 ! ! D36 D(9,11,14,3) -25.1099 estimate D2E/DX2 ! ! D37 D(9,11,14,5) 0.0483 estimate D2E/DX2 ! ! D38 D(9,11,14,15) -128.3934 estimate D2E/DX2 ! ! D39 D(9,11,14,16) 77.4052 estimate D2E/DX2 ! ! D40 D(12,11,14,3) -102.4414 estimate D2E/DX2 ! ! D41 D(12,11,14,5) -77.2831 estimate D2E/DX2 ! ! D42 D(12,11,14,15) 154.2751 estimate D2E/DX2 ! ! D43 D(12,11,14,16) 0.0738 estimate D2E/DX2 ! ! D44 D(13,11,14,3) 103.357 estimate D2E/DX2 ! ! D45 D(13,11,14,5) 128.5152 estimate D2E/DX2 ! ! D46 D(13,11,14,15) 0.0735 estimate D2E/DX2 ! ! D47 D(13,11,14,16) -154.1279 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322819 -0.703117 -0.289632 2 1 0 1.871215 -1.213111 -1.080379 3 6 0 0.446155 -1.436561 0.489884 4 1 0 0.393729 -2.516983 0.379379 5 1 0 0.127843 -1.068322 1.458579 6 6 0 1.322347 0.703610 -0.289961 7 1 0 1.870106 1.213623 -1.081145 8 6 0 0.445450 1.437054 0.489299 9 1 0 0.127386 1.069500 1.458336 10 1 0 0.392271 2.517345 0.377849 11 6 0 -1.575950 0.692767 -0.226852 12 1 0 -2.075176 1.234333 0.571571 13 1 0 -1.474618 1.236379 -1.159418 14 6 0 -1.575159 -0.693754 -0.228050 15 1 0 -1.471993 -1.235333 -1.161583 16 1 0 -2.074730 -1.237427 0.568693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089088 0.000000 3 C 1.383519 2.132241 0.000000 4 H 2.144969 2.452334 1.087323 0.000000 5 H 2.148856 3.083280 1.084109 1.825921 0.000000 6 C 1.406728 2.144723 2.440534 3.417977 2.761155 7 H 2.144739 2.426733 3.394001 4.269688 3.833138 8 C 2.440664 3.394122 2.873615 3.955902 2.705048 9 H 2.761635 3.833579 2.705523 3.754724 2.137822 10 H 3.418015 4.269661 3.955860 5.034329 3.754319 11 C 3.217965 4.030363 3.022690 3.814400 2.974059 12 H 4.005216 4.928785 3.673889 4.494976 3.307915 13 H 3.513378 4.147390 3.681599 4.466133 3.838416 14 C 2.898647 3.587992 2.270000 2.751301 2.425950 15 H 2.975656 3.344268 2.539119 2.738268 3.074511 16 H 3.544791 4.276741 2.529965 2.786825 2.381559 6 7 8 9 10 6 C 0.000000 7 H 1.089093 0.000000 8 C 1.383522 2.132102 0.000000 9 H 2.149035 3.083311 1.084110 0.000000 10 H 2.144911 2.452010 1.087326 1.825889 0.000000 11 C 2.899004 3.588371 2.269999 2.425519 2.751117 12 H 3.545006 4.277517 2.530103 2.380084 2.787821 13 H 2.977047 3.345717 2.538740 3.073581 2.736666 14 C 3.217452 4.029355 3.022878 2.975167 3.814322 15 H 3.511063 4.144090 3.680170 3.838521 4.464071 16 H 4.005626 4.928624 3.675657 3.310995 4.496758 11 12 13 14 15 11 C 0.000000 12 H 1.086278 0.000000 13 H 1.084186 1.832210 0.000000 14 C 1.386522 2.146376 2.145452 0.000000 15 H 2.145250 3.076833 2.471714 1.084175 0.000000 16 H 2.146467 2.471762 3.076721 1.086256 1.832252 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 1.322817 -0.703120 -0.289632 2 1 0 1.871212 -1.213114 -1.080379 3 6 0 0.446152 -1.436562 0.489884 4 1 0 0.393724 -2.516984 0.379379 5 1 0 0.127841 -1.068322 1.458579 6 6 0 1.322348 0.703608 -0.289961 7 1 0 1.870108 1.213619 -1.081145 8 6 0 0.445453 1.437053 0.489299 9 1 0 0.127388 1.069500 1.458336 10 1 0 0.392276 2.517344 0.377849 11 6 0 -1.575949 0.692770 -0.226852 12 1 0 -2.075174 1.234338 0.571571 13 1 0 -1.474616 1.236382 -1.159418 14 6 0 -1.575160 -0.693750 -0.228050 15 1 0 -1.471996 -1.235330 -1.161583 16 1 0 -2.074733 -1.237423 0.568693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412694 3.4609250 2.2569836 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0115191843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559721510 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0103 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18596 -10.18594 -10.18175 -10.18116 -10.17621 Alpha occ. eigenvalues -- -10.17571 -0.80062 -0.73960 -0.71086 -0.61688 Alpha occ. eigenvalues -- -0.57534 -0.51401 -0.48422 -0.45765 -0.42111 Alpha occ. eigenvalues -- -0.40093 -0.39885 -0.36024 -0.34949 -0.33626 Alpha occ. eigenvalues -- -0.33578 -0.22198 -0.21969 Alpha virt. eigenvalues -- -0.00959 0.01822 0.09573 0.10984 0.12340 Alpha virt. eigenvalues -- 0.14372 0.14666 0.15188 0.17244 0.20350 Alpha virt. eigenvalues -- 0.20557 0.23962 0.24944 0.29095 0.32208 Alpha virt. eigenvalues -- 0.36277 0.42963 0.46052 0.49868 0.51934 Alpha virt. eigenvalues -- 0.55292 0.57553 0.57797 0.61244 0.62233 Alpha virt. eigenvalues -- 0.64236 0.65576 0.66587 0.67302 0.72472 Alpha virt. eigenvalues -- 0.74113 0.79752 0.83478 0.84217 0.84507 Alpha virt. eigenvalues -- 0.85213 0.85861 0.87510 0.92275 0.93506 Alpha virt. eigenvalues -- 0.94382 0.96522 0.99232 1.04191 1.05140 Alpha virt. eigenvalues -- 1.09691 1.12851 1.22295 1.26599 1.31129 Alpha virt. eigenvalues -- 1.35349 1.39626 1.44388 1.47237 1.51794 Alpha virt. eigenvalues -- 1.57810 1.59777 1.66567 1.77798 1.81680 Alpha virt. eigenvalues -- 1.84280 1.89631 1.89804 1.91448 1.93564 Alpha virt. eigenvalues -- 1.98005 1.98431 2.02358 2.03270 2.04958 Alpha virt. eigenvalues -- 2.10749 2.14428 2.18480 2.19217 2.22196 Alpha virt. eigenvalues -- 2.22669 2.34798 2.35192 2.37734 2.37761 Alpha virt. eigenvalues -- 2.42142 2.44151 2.44576 2.46012 2.47715 Alpha virt. eigenvalues -- 2.50309 2.53618 2.54119 2.58563 2.60535 Alpha virt. eigenvalues -- 2.60669 2.67888 2.72091 2.74440 2.76510 Alpha virt. eigenvalues -- 2.79163 2.86464 2.92851 2.93481 3.02454 Alpha virt. eigenvalues -- 3.14668 3.20245 3.24021 3.28834 3.34947 Alpha virt. eigenvalues -- 3.35519 3.45254 3.49178 3.53130 3.69906 Alpha virt. eigenvalues -- 3.77171 4.16959 4.34383 4.39474 4.45091 Alpha virt. eigenvalues -- 4.66258 4.75521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759812 0.379821 0.561614 -0.027079 -0.029715 0.538489 2 H 0.379821 0.647523 -0.057720 -0.008143 0.005560 -0.043345 3 C 0.561614 -0.057720 4.984793 0.372151 0.383616 -0.048621 4 H -0.027079 -0.008143 0.372151 0.609533 -0.044659 0.005846 5 H -0.029715 0.005560 0.383616 -0.044659 0.597414 -0.013792 6 C 0.538489 -0.043345 -0.048621 0.005846 -0.013792 4.759828 7 H -0.043347 -0.008661 0.006452 -0.000166 -0.000001 0.379823 8 C -0.048619 0.006453 -0.028392 0.000337 0.005019 0.561612 9 H -0.013777 -0.000002 0.005011 -0.000078 0.003982 -0.029710 10 H 0.005845 -0.000166 0.000337 -0.000009 -0.000078 -0.027073 11 C -0.022055 -0.000083 -0.014046 0.001009 -0.006435 -0.013684 12 H 0.000573 0.000006 0.000857 -0.000027 0.000505 0.000202 13 H 0.000377 -0.000007 0.000633 -0.000025 -0.000008 -0.002589 14 C -0.013687 0.000547 0.092491 -0.005047 -0.013196 -0.022073 15 H -0.002574 0.000450 -0.007043 -0.000948 0.000926 0.000380 16 H 0.000196 -0.000049 -0.008425 0.000439 -0.003432 0.000573 7 8 9 10 11 12 1 C -0.043347 -0.048619 -0.013777 0.005845 -0.022055 0.000573 2 H -0.008661 0.006453 -0.000002 -0.000166 -0.000083 0.000006 3 C 0.006452 -0.028392 0.005011 0.000337 -0.014046 0.000857 4 H -0.000166 0.000337 -0.000078 -0.000009 0.001009 -0.000027 5 H -0.000001 0.005019 0.003982 -0.000078 -0.006435 0.000505 6 C 0.379823 0.561612 -0.029710 -0.027073 -0.013684 0.000202 7 H 0.647532 -0.057719 0.005559 -0.008150 0.000550 -0.000049 8 C -0.057719 4.984832 0.383621 0.372154 0.092448 -0.008423 9 H 0.005559 0.383621 0.597389 -0.044664 -0.013195 -0.003438 10 H -0.008150 0.372154 -0.044664 0.609537 -0.005048 0.000441 11 C 0.000550 0.092448 -0.013195 -0.005048 4.927191 0.387265 12 H -0.000049 -0.008423 -0.003438 0.000441 0.387265 0.603708 13 H 0.000447 -0.007041 0.000921 -0.000952 0.392893 -0.043985 14 C -0.000083 -0.014040 -0.006419 0.001010 0.561965 -0.038231 15 H -0.000007 0.000627 -0.000007 -0.000025 -0.034449 0.005037 16 H 0.000006 0.000863 0.000499 -0.000027 -0.038214 -0.009137 13 14 15 16 1 C 0.000377 -0.013687 -0.002574 0.000196 2 H -0.000007 0.000547 0.000450 -0.000049 3 C 0.000633 0.092491 -0.007043 -0.008425 4 H -0.000025 -0.005047 -0.000948 0.000439 5 H -0.000008 -0.013196 0.000926 -0.003432 6 C -0.002589 -0.022073 0.000380 0.000573 7 H 0.000447 -0.000083 -0.000007 0.000006 8 C -0.007041 -0.014040 0.000627 0.000863 9 H 0.000921 -0.006419 -0.000007 0.000499 10 H -0.000952 0.001010 -0.000025 -0.000027 11 C 0.392893 0.561965 -0.034449 -0.038214 12 H -0.043985 -0.038231 0.005037 -0.009137 13 H 0.585665 -0.034433 -0.008901 0.005031 14 C -0.034433 4.927103 0.392861 0.387285 15 H -0.008901 0.392861 0.585716 -0.043973 16 H 0.005031 0.387285 -0.043973 0.603593 Mulliken charges: 1 1 C -0.045875 2 H 0.077816 3 C -0.243707 4 H 0.096867 5 H 0.114294 6 C -0.045864 7 H 0.077814 8 C -0.243732 9 H 0.114307 10 H 0.096870 11 C -0.216110 12 H 0.104697 13 H 0.111974 14 C -0.216052 15 H 0.111932 16 H 0.104771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031941 3 C -0.032546 6 C 0.031949 8 C -0.032555 11 C 0.000560 14 C 0.000651 Electronic spatial extent (au): = 614.9124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3933 Y= -0.0002 Z= 0.0176 Tot= 0.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5845 YY= -35.6629 ZZ= -36.7368 XY= -0.0022 XZ= -2.5222 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9231 YY= 1.9985 ZZ= 0.9246 XY= -0.0022 XZ= -2.5222 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5590 YYY= -0.0019 ZZZ= 0.2132 XYY= -1.0931 XXY= -0.0051 XXZ= -1.8441 XZZ= -1.1539 YZZ= 0.0023 YYZ= -1.1029 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.4040 YYYY= -314.2795 ZZZZ= -103.1290 XXXY= -0.0040 XXXZ= -16.3133 YYYX= -0.0093 YYYZ= -0.0214 ZZZX= -2.6330 ZZZY= 0.0049 XXYY= -122.3356 XXZZ= -82.8685 YYZZ= -72.0917 XXYZ= -0.0076 YYXZ= -4.0540 ZZXY= -0.0046 N-N= 2.240115191843D+02 E-N=-9.901841151831D+02 KE= 2.321698396631D+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 -0.000090770 -0.000018031 -0.000157191 2 1 -0.000221523 0.000209968 0.000372255 3 6 0.000202974 -0.000335176 0.000275601 4 1 0.000059493 0.000595654 -0.000041423 5 1 -0.000004537 -0.000003968 -0.000572314 6 6 -0.000093767 0.000044298 -0.000164674 7 1 -0.000206323 -0.000219990 0.000377243 8 6 0.000190198 0.000337317 0.000268727 9 1 0.000020719 -0.000009913 -0.000573502 10 1 0.000065282 -0.000596533 -0.000033598 11 6 -0.000218633 0.000013361 0.000063065 12 1 0.000213187 -0.000372328 -0.000388184 13 1 0.000030742 -0.000319768 0.000455128 14 6 -0.000188454 0.000011631 0.000029040 15 1 -0.000004212 0.000294958 0.000450525 16 1 0.000245625 0.000368519 -0.000360700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596533 RMS 0.000278236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710633 RMS 0.000199168 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01472 0.02158 0.02179 0.02312 0.02406 Eigenvalues --- 0.02473 0.02596 0.03954 0.04283 0.04572 Eigenvalues --- 0.04748 0.05245 0.05317 0.05801 0.06288 Eigenvalues --- 0.06846 0.08389 0.08708 0.10190 0.10275 Eigenvalues --- 0.10903 0.11937 0.14607 0.15427 0.15632 Eigenvalues --- 0.15709 0.17771 0.18929 0.30384 0.31490 Eigenvalues --- 0.33639 0.34918 0.34918 0.35123 0.35124 Eigenvalues --- 0.35249 0.35493 0.35495 0.41111 0.44289 Eigenvalues --- 0.46441 0.48298 Eigenvectors required to have negative eigenvalues: D28 D29 D31 D30 D25 1 -0.25689 -0.25162 -0.22848 -0.22815 -0.20715 D26 D15 D16 D14 D44 1 -0.20188 -0.19458 -0.19299 -0.19166 0.18842 RFO step: Lambda0=1.471613933D-02 Lambda=-1.33581615D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.10970261 RMS(Int)= 0.03628077 Iteration 2 RMS(Cart)= 0.03675765 RMS(Int)= 0.00562345 Iteration 3 RMS(Cart)= 0.00105035 RMS(Int)= 0.00553397 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00553397 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00553397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00048 0.00000 -0.00001 -0.00001 2.05807 R2 2.61447 -0.00043 0.00000 -0.01404 -0.01251 2.60196 R3 2.65833 -0.00041 0.00000 -0.00131 0.00007 2.65840 R4 2.05474 -0.00059 0.00000 -0.00001 -0.00001 2.05474 R5 2.04867 -0.00039 0.00000 -0.00778 -0.00390 2.04477 R6 4.28968 0.00006 0.00000 -0.04213 -0.03778 4.25190 R7 4.58438 -0.00020 0.00000 0.02234 0.01902 4.60340 R8 2.05809 -0.00048 0.00000 -0.00001 -0.00001 2.05808 R9 2.61448 -0.00044 0.00000 0.01277 0.01292 2.62740 R10 2.04867 -0.00040 0.00000 0.01235 0.02219 2.07086 R11 2.05475 -0.00059 0.00000 -0.00001 -0.00001 2.05474 R12 4.28968 0.00006 0.00000 0.00579 0.00305 4.29272 R13 4.58357 -0.00016 0.00000 0.15458 0.13910 4.72267 R14 4.49771 -0.00003 0.00000 -0.00062 0.00828 4.50599 R15 2.05277 -0.00056 0.00000 -0.00332 0.00119 2.05396 R16 2.04882 -0.00055 0.00000 -0.00001 -0.00001 2.04881 R17 2.62015 -0.00071 0.00000 0.00118 -0.00037 2.61978 R18 2.04879 -0.00054 0.00000 -0.00001 -0.00001 2.04879 R19 2.05273 -0.00056 0.00000 -0.00001 -0.00001 2.05272 A1 2.07134 0.00000 0.00000 0.00953 0.01055 2.08190 A2 2.05813 0.00002 0.00000 0.01041 0.00995 2.06808 A3 2.12945 -0.00001 0.00000 -0.02826 -0.03033 2.09912 A4 2.09446 -0.00003 0.00000 0.03571 0.03594 2.13040 A5 2.10532 -0.00005 0.00000 -0.00572 -0.00176 2.10356 A6 1.78499 0.00004 0.00000 -0.02865 -0.02839 1.75660 A7 1.99782 0.00010 0.00000 -0.03878 -0.04259 1.95524 A8 1.82355 -0.00001 0.00000 0.01133 0.01473 1.83828 A9 2.05815 0.00002 0.00000 -0.01978 -0.01945 2.03870 A10 2.12964 -0.00004 0.00000 0.03803 0.03563 2.16528 A11 2.07111 0.00002 0.00000 -0.01827 -0.01722 2.05388 A12 2.10561 -0.00009 0.00000 0.00675 0.00815 2.11376 A13 2.09435 -0.00003 0.00000 -0.06752 -0.06824 2.02612 A14 1.78533 0.00006 0.00000 0.02360 0.02420 1.80953 A15 1.99776 0.00012 0.00000 0.02889 0.02840 2.02616 A16 1.82334 -0.00003 0.00000 -0.01232 -0.01319 1.81015 A17 1.48569 0.00003 0.00000 0.04038 0.02872 1.51441 A18 1.58469 0.00004 0.00000 0.04210 0.03685 1.62154 A19 1.59454 0.00003 0.00000 0.00232 0.01435 1.60889 A20 1.90460 -0.00005 0.00000 -0.02476 -0.03695 1.86765 A21 2.04216 -0.00003 0.00000 -0.04352 -0.05017 1.99199 A22 1.72695 -0.00006 0.00000 0.09292 0.08436 1.81131 A23 2.00998 0.00006 0.00000 0.00604 0.00323 2.01321 A24 2.09376 -0.00005 0.00000 -0.04851 -0.04399 2.04976 A25 2.09509 -0.00001 0.00000 0.03540 0.03604 2.13113 A26 1.90441 -0.00003 0.00000 0.03196 0.01769 1.92211 A27 1.59493 0.00003 0.00000 0.01061 0.02142 1.61635 A28 1.58456 0.00000 0.00000 -0.06523 -0.06363 1.52093 A29 1.72561 -0.00002 0.00000 -0.06628 -0.07161 1.65400 A30 2.04285 -0.00003 0.00000 0.03575 0.03282 2.07567 A31 1.30324 0.00005 0.00000 0.02828 0.03455 1.33779 A32 2.09478 -0.00001 0.00000 -0.01531 -0.01622 2.07855 A33 2.09394 -0.00005 0.00000 0.01999 0.02254 2.11648 A34 2.01010 0.00006 0.00000 0.00413 0.00362 2.01372 D1 0.11433 -0.00003 0.00000 0.03958 0.03943 0.15377 D2 2.79948 0.00003 0.00000 0.00767 0.00748 2.80696 D3 -1.89116 -0.00002 0.00000 0.02828 0.02400 -1.86716 D4 3.01610 0.00001 0.00000 0.00068 -0.00237 3.01373 D5 -0.58194 0.00007 0.00000 -0.03123 -0.03432 -0.61626 D6 1.01061 0.00002 0.00000 -0.01062 -0.01780 0.99280 D7 0.00037 0.00000 0.00000 0.03364 0.03372 0.03409 D8 2.90370 0.00004 0.00000 0.03071 0.02590 2.92960 D9 -2.90313 -0.00004 0.00000 0.07232 0.07506 -2.82807 D10 0.00020 0.00000 0.00000 0.06939 0.06724 0.06744 D11 -0.86498 -0.00002 0.00000 -0.24014 -0.23786 -1.10284 D12 1.27393 -0.00002 0.00000 -0.24427 -0.24137 1.03257 D13 -2.99860 0.00004 0.00000 -0.24202 -0.23973 3.04485 D14 -3.06032 0.00001 0.00000 -0.27196 -0.27137 2.95150 D15 -0.92141 0.00001 0.00000 -0.27610 -0.27487 -1.19628 D16 1.08924 0.00007 0.00000 -0.27385 -0.27324 0.81601 D17 0.58199 -0.00006 0.00000 0.10721 0.10769 0.68968 D18 -3.01575 -0.00001 0.00000 0.03407 0.04301 -2.97274 D19 -1.01032 -0.00003 0.00000 0.00162 0.00993 -1.00039 D20 -2.79957 -0.00001 0.00000 0.10414 0.09959 -2.69997 D21 -0.11411 0.00003 0.00000 0.03100 0.03491 -0.07920 D22 1.89131 0.00002 0.00000 -0.00145 0.00183 1.89314 D23 -2.13268 0.00004 0.00000 0.02693 0.04380 -2.08888 D24 1.44137 0.00003 0.00000 0.11980 0.13217 1.57354 D25 2.99576 -0.00003 0.00000 -0.29394 -0.29038 2.70538 D26 -1.27690 0.00003 0.00000 -0.28646 -0.28459 -1.56149 D27 0.86223 0.00002 0.00000 -0.25316 -0.24905 0.61318 D28 -1.09213 -0.00005 0.00000 -0.36452 -0.36185 -1.45398 D29 0.91838 0.00001 0.00000 -0.35703 -0.35606 0.56232 D30 3.05752 0.00000 0.00000 -0.32373 -0.32052 2.73700 D31 -2.19698 0.00003 0.00000 -0.32419 -0.32815 -2.52513 D32 0.00149 0.00001 0.00000 0.26373 0.26110 0.26259 D33 0.44059 -0.00008 0.00000 0.21670 0.20539 0.64597 D34 -1.80114 -0.00001 0.00000 0.23637 0.23050 -1.57064 D35 1.79072 -0.00003 0.00000 0.21311 0.20379 1.99451 D36 -0.43825 0.00011 0.00000 0.22163 0.23343 -0.20482 D37 0.00084 0.00002 0.00000 0.17459 0.17771 0.17856 D38 -2.24089 0.00009 0.00000 0.19426 0.20283 -2.03806 D39 1.35098 0.00007 0.00000 0.17100 0.17612 1.52710 D40 -1.78794 0.00001 0.00000 0.25102 0.25934 -1.52860 D41 -1.34884 -0.00008 0.00000 0.20399 0.20362 -1.14522 D42 2.69261 -0.00001 0.00000 0.22365 0.22874 2.92135 D43 0.00129 -0.00003 0.00000 0.20040 0.20203 0.20332 D44 1.80392 0.00001 0.00000 0.26736 0.27074 2.07466 D45 2.24301 -0.00008 0.00000 0.22032 0.21503 2.45804 D46 0.00128 -0.00001 0.00000 0.23999 0.24014 0.24142 D47 -2.69004 -0.00003 0.00000 0.21673 0.21343 -2.47661 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.474544 0.001800 NO RMS Displacement 0.140985 0.001200 NO Predicted change in Energy= 1.485269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329630 -0.752437 -0.241275 2 1 0 1.889751 -1.298476 -0.999041 3 6 0 0.416002 -1.426879 0.537352 4 1 0 0.332126 -2.510831 0.520722 5 1 0 0.078927 -1.008132 1.476423 6 6 0 1.304572 0.652534 -0.307702 7 1 0 1.827825 1.114156 -1.143901 8 6 0 0.444501 1.452093 0.436666 9 1 0 0.211990 1.214437 1.480866 10 1 0 0.419312 2.505652 0.168995 11 6 0 -1.620530 0.700687 -0.138878 12 1 0 -2.064536 1.040257 0.793283 13 1 0 -1.688873 1.397651 -0.966540 14 6 0 -1.514152 -0.667607 -0.334738 15 1 0 -1.272111 -1.041384 -1.323239 16 1 0 -2.022738 -1.371716 0.317575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089084 0.000000 3 C 1.376897 2.132821 0.000000 4 H 2.160463 2.491121 1.087319 0.000000 5 H 2.140122 3.080797 1.082047 1.798772 0.000000 6 C 1.406764 2.151006 2.414049 3.411571 2.728208 7 H 2.132394 2.417769 3.358082 4.260119 3.798532 8 C 2.470427 3.422810 2.880873 3.965407 2.695819 9 H 2.843147 3.908907 2.812186 3.848887 2.226553 10 H 3.407660 4.242392 3.949747 5.029554 3.764559 11 C 3.290212 4.130207 3.021803 3.815991 2.901278 12 H 3.975477 4.931377 3.507895 4.292843 3.042534 13 H 3.776274 4.480704 3.830165 4.644632 3.857587 14 C 2.846581 3.525032 2.250007 2.745547 2.436014 15 H 2.832524 3.188820 2.541679 2.851849 3.108781 16 H 3.454589 4.128730 2.449244 2.623782 2.427369 6 7 8 9 10 6 C 0.000000 7 H 1.089090 0.000000 8 C 1.390360 2.127435 0.000000 9 H 2.169896 3.083891 1.095853 0.000000 10 H 2.108310 2.375682 1.087322 1.852356 0.000000 11 C 2.930366 3.615547 2.271611 2.499128 2.741102 12 H 3.565583 4.348404 2.567499 2.384466 2.950698 13 H 3.154359 3.532562 2.554063 3.104294 2.638475 14 C 3.112669 3.872755 2.987392 3.133380 3.749880 15 H 3.246532 3.779963 3.501635 3.892851 4.203467 16 H 3.944560 4.810645 3.751712 3.610463 4.584721 11 12 13 14 15 11 C 0.000000 12 H 1.086910 0.000000 13 H 1.084183 1.834619 0.000000 14 C 1.386328 2.119469 2.166792 0.000000 15 H 2.135162 3.072593 2.499963 1.084171 0.000000 16 H 2.159856 2.458792 3.070799 1.086252 1.834347 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 1.422868 -0.551930 -0.253173 2 1 0 2.049789 -1.009731 -1.017040 3 6 0 0.617549 -1.352271 0.525776 4 1 0 0.686703 -2.437147 0.502882 5 1 0 0.230384 -0.990131 1.469059 6 6 0 1.200283 0.835916 -0.310819 7 1 0 1.648676 1.371004 -1.146727 8 6 0 0.240697 1.502639 0.442690 9 1 0 0.049884 1.229024 1.486539 10 1 0 0.066198 2.543635 0.181642 11 6 0 -1.701552 0.471617 -0.127290 12 1 0 -2.183501 0.740375 0.809122 13 1 0 -1.871893 1.156525 -0.950295 14 6 0 -1.405114 -0.867071 -0.332097 15 1 0 -1.118642 -1.197774 -1.324063 16 1 0 -1.805974 -1.639181 0.318364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3457287 3.4790274 2.2720111 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2403187144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.23D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997686 -0.000026 -0.000153 -0.067985 Ang= -7.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555930170 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125437 0.007572645 -0.003591761 2 1 -0.000069947 0.000808439 0.000501481 3 6 -0.007093787 -0.005531186 0.008047929 4 1 0.001789747 -0.000162242 -0.003697662 5 1 -0.000891971 0.002999007 0.000635904 6 6 0.003164075 -0.000408713 -0.001057435 7 1 0.000042441 0.000465157 0.000136943 8 6 0.003411884 -0.002477014 -0.001052549 9 1 -0.001615664 0.000854300 -0.008610920 10 1 -0.001946276 0.000708347 0.004983769 11 6 0.003057351 -0.001102084 0.009430957 12 1 -0.002668251 0.002258829 -0.002030234 13 1 0.004229888 -0.001403204 -0.000351630 14 6 0.001826041 -0.005102665 -0.002636546 15 1 -0.003750088 -0.001206529 -0.000747673 16 1 0.000389118 0.001726911 0.000039428 ------------------------------------------------------------------- Cartesian Forces: Max 0.009430957 RMS 0.003453126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007311323 RMS 0.001662216 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00278 0.02175 0.02184 0.02334 0.02417 Eigenvalues --- 0.02494 0.02622 0.04150 0.04339 0.04641 Eigenvalues --- 0.04699 0.05135 0.05392 0.05698 0.06138 Eigenvalues --- 0.06926 0.08219 0.08552 0.10125 0.10224 Eigenvalues --- 0.10969 0.12021 0.14394 0.15030 0.15487 Eigenvalues --- 0.15664 0.17758 0.19066 0.30171 0.31813 Eigenvalues --- 0.34066 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35249 0.35493 0.35494 0.41019 0.44170 Eigenvalues --- 0.46484 0.48275 Eigenvectors required to have negative eigenvalues: D28 D31 D29 D30 D25 1 0.22591 0.22549 0.22122 0.21266 0.20543 D32 D26 D44 D36 D27 1 -0.20426 0.20074 -0.19821 -0.19364 0.19217 RFO step: Lambda0=5.493929657D-03 Lambda=-1.99103551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.11128306 RMS(Int)= 0.02923467 Iteration 2 RMS(Cart)= 0.03160144 RMS(Int)= 0.00563902 Iteration 3 RMS(Cart)= 0.00074599 RMS(Int)= 0.00560346 Iteration 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.00560346 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00560346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00079 0.00000 -0.00302 -0.00302 2.05505 R2 2.60196 0.00731 0.00000 0.02511 0.02809 2.63005 R3 2.65840 -0.00263 0.00000 -0.00778 -0.00354 2.65486 R4 2.05474 0.00008 0.00000 0.00209 0.00209 2.05683 R5 2.04477 0.00080 0.00000 0.00720 0.00911 2.05388 R6 4.25190 -0.00207 0.00000 -0.13116 -0.12854 4.12336 R7 4.60340 0.00003 0.00000 -0.02847 -0.03109 4.57231 R8 2.05808 0.00011 0.00000 0.00193 0.00193 2.06001 R9 2.62740 -0.00156 0.00000 0.00237 0.00408 2.63148 R10 2.07086 -0.00482 0.00000 -0.01096 -0.00320 2.06766 R11 2.05474 -0.00050 0.00000 -0.00111 -0.00111 2.05363 R12 4.29272 0.00123 0.00000 0.01452 0.01013 4.30286 R13 4.72267 -0.00330 0.00000 0.00562 -0.00598 4.71669 R14 4.50599 -0.00020 0.00000 -0.00330 0.00485 4.51084 R15 2.05396 -0.00040 0.00000 -0.00072 0.00169 2.05566 R16 2.04881 -0.00090 0.00000 -0.00336 -0.00336 2.04545 R17 2.61978 0.00143 0.00000 0.00621 0.00220 2.62198 R18 2.04879 0.00026 0.00000 0.00288 0.00288 2.05167 R19 2.05272 -0.00128 0.00000 -0.00547 -0.00547 2.04725 A1 2.08190 -0.00076 0.00000 0.00335 0.00485 2.08675 A2 2.06808 -0.00139 0.00000 -0.01113 -0.01132 2.05676 A3 2.09912 0.00242 0.00000 0.00865 0.00660 2.10573 A4 2.13040 -0.00053 0.00000 0.00184 0.00352 2.13392 A5 2.10356 -0.00123 0.00000 0.00701 0.01191 2.11547 A6 1.75660 -0.00036 0.00000 -0.04334 -0.04675 1.70985 A7 1.95524 0.00178 0.00000 -0.01158 -0.01726 1.93797 A8 1.83828 -0.00036 0.00000 0.01029 0.01482 1.85310 A9 2.03870 0.00170 0.00000 0.00296 0.00315 2.04185 A10 2.16528 -0.00275 0.00000 -0.00266 -0.00529 2.15999 A11 2.05388 0.00098 0.00000 -0.00694 -0.00615 2.04774 A12 2.11376 -0.00005 0.00000 -0.01326 -0.00891 2.10485 A13 2.02612 0.00109 0.00000 -0.00537 -0.00539 2.02072 A14 1.80953 0.00047 0.00000 0.02778 0.02355 1.83308 A15 2.02616 -0.00095 0.00000 0.00009 -0.00104 2.02512 A16 1.81015 0.00045 0.00000 0.00920 0.01224 1.82240 A17 1.51441 0.00182 0.00000 0.06882 0.05885 1.57325 A18 1.62154 0.00031 0.00000 0.06184 0.05849 1.68003 A19 1.60889 -0.00229 0.00000 -0.01121 0.00069 1.60958 A20 1.86765 0.00268 0.00000 -0.02123 -0.03631 1.83134 A21 1.99199 -0.00240 0.00000 -0.07744 -0.07592 1.91606 A22 1.81131 0.00206 0.00000 0.09720 0.08441 1.89572 A23 2.01321 0.00040 0.00000 0.00189 -0.00112 2.01209 A24 2.04976 -0.00020 0.00000 -0.01183 -0.00792 2.04185 A25 2.13113 -0.00053 0.00000 -0.00113 0.00062 2.13175 A26 1.92211 -0.00332 0.00000 -0.02542 -0.04465 1.87746 A27 1.61635 0.00235 0.00000 0.05087 0.06168 1.67803 A28 1.52093 0.00105 0.00000 -0.04919 -0.04364 1.47728 A29 1.65400 -0.00327 0.00000 -0.11396 -0.12330 1.53071 A30 2.07567 0.00257 0.00000 0.05621 0.05452 2.13018 A31 1.33779 0.00095 0.00000 0.04990 0.05796 1.39575 A32 2.07855 0.00029 0.00000 0.00314 0.00237 2.08093 A33 2.11648 0.00015 0.00000 0.01147 0.01344 2.12992 A34 2.01372 -0.00042 0.00000 -0.00488 -0.00479 2.00893 D1 0.15377 -0.00021 0.00000 0.00654 0.00602 0.15979 D2 2.80696 0.00030 0.00000 -0.00316 -0.00304 2.80392 D3 -1.86716 0.00081 0.00000 0.02645 0.02160 -1.84556 D4 3.01373 0.00066 0.00000 0.00824 0.00473 3.01846 D5 -0.61626 0.00118 0.00000 -0.00146 -0.00433 -0.62059 D6 0.99280 0.00169 0.00000 0.02816 0.02031 1.01312 D7 0.03409 0.00081 0.00000 0.05262 0.05231 0.08640 D8 2.92960 0.00072 0.00000 0.01995 0.01478 2.94438 D9 -2.82807 -0.00016 0.00000 0.04866 0.05106 -2.77701 D10 0.06744 -0.00025 0.00000 0.01599 0.01354 0.08098 D11 -1.10284 0.00096 0.00000 -0.26038 -0.25371 -1.35655 D12 1.03257 0.00141 0.00000 -0.24065 -0.23688 0.79569 D13 3.04485 0.00095 0.00000 -0.24857 -0.24661 2.79825 D14 2.95150 0.00190 0.00000 -0.24577 -0.24147 2.71003 D15 -1.19628 0.00236 0.00000 -0.22605 -0.22464 -1.42092 D16 0.81601 0.00189 0.00000 -0.23397 -0.23436 0.58165 D17 0.68968 -0.00014 0.00000 0.09475 0.09490 0.78457 D18 -2.97274 -0.00024 0.00000 0.05686 0.06437 -2.90837 D19 -1.00039 0.00112 0.00000 0.08310 0.09178 -0.90861 D20 -2.69997 -0.00015 0.00000 0.06310 0.05846 -2.64151 D21 -0.07920 -0.00025 0.00000 0.02522 0.02793 -0.05126 D22 1.89314 0.00111 0.00000 0.05146 0.05535 1.94849 D23 -2.08888 -0.00035 0.00000 0.07511 0.08914 -1.99975 D24 1.57354 -0.00082 0.00000 0.11453 0.12097 1.69451 D25 2.70538 0.00132 0.00000 -0.27298 -0.27178 2.43360 D26 -1.56149 0.00158 0.00000 -0.26782 -0.26809 -1.82959 D27 0.61318 0.00079 0.00000 -0.27896 -0.27597 0.33721 D28 -1.45398 0.00294 0.00000 -0.26283 -0.26154 -1.71552 D29 0.56232 0.00320 0.00000 -0.25766 -0.25785 0.30448 D30 2.73700 0.00241 0.00000 -0.26880 -0.26572 2.47128 D31 -2.52513 0.00146 0.00000 -0.28464 -0.28378 -2.80891 D32 0.26259 0.00113 0.00000 0.30513 0.29914 0.56173 D33 0.64597 0.00116 0.00000 0.24231 0.23124 0.87721 D34 -1.57064 0.00025 0.00000 0.25648 0.25078 -1.31986 D35 1.99451 0.00028 0.00000 0.23136 0.22070 2.21522 D36 -0.20482 0.00175 0.00000 0.28839 0.29717 0.09235 D37 0.17856 0.00177 0.00000 0.22557 0.22927 0.40783 D38 -2.03806 0.00087 0.00000 0.23974 0.24881 -1.78925 D39 1.52710 0.00090 0.00000 0.21462 0.21873 1.74583 D40 -1.52860 -0.00077 0.00000 0.24839 0.25404 -1.27456 D41 -1.14522 -0.00075 0.00000 0.18556 0.18614 -0.95908 D42 2.92135 -0.00165 0.00000 0.19974 0.20568 3.12703 D43 0.20332 -0.00162 0.00000 0.17461 0.17560 0.37892 D44 2.07466 -0.00009 0.00000 0.27504 0.27445 2.34911 D45 2.45804 -0.00006 0.00000 0.21222 0.20655 2.66459 D46 0.24142 -0.00097 0.00000 0.22639 0.22609 0.46751 D47 -2.47661 -0.00094 0.00000 0.20127 0.19601 -2.28059 Item Value Threshold Converged? Maximum Force 0.007311 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.515507 0.001800 NO RMS Displacement 0.138587 0.001200 NO Predicted change in Energy= 7.091958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297563 -0.773786 -0.198096 2 1 0 1.867070 -1.361162 -0.914533 3 6 0 0.338003 -1.398201 0.593331 4 1 0 0.230605 -2.480666 0.630854 5 1 0 -0.021944 -0.938398 1.510011 6 6 0 1.312663 0.624214 -0.336251 7 1 0 1.829460 1.029824 -1.206163 8 6 0 0.460347 1.479580 0.357306 9 1 0 0.283179 1.341486 1.428160 10 1 0 0.421618 2.503644 -0.004341 11 6 0 -1.631517 0.664633 -0.022921 12 1 0 -2.003333 0.816003 0.988099 13 1 0 -1.859154 1.458265 -0.722873 14 6 0 -1.435390 -0.646607 -0.431973 15 1 0 -1.078229 -0.840053 -1.438823 16 1 0 -1.939246 -1.478772 0.044781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087488 0.000000 3 C 1.391764 2.147806 0.000000 4 H 2.176924 2.513868 1.088427 0.000000 5 H 2.164677 3.102502 1.086868 1.793122 0.000000 6 C 1.404891 2.140910 2.429866 3.427306 2.762538 7 H 2.133570 2.408999 3.370153 4.272530 3.831344 8 C 2.467197 3.415591 2.890035 3.976326 2.721756 9 H 2.854481 3.911679 2.864582 3.904781 2.301668 10 H 3.397994 4.225459 3.948239 5.028251 3.786511 11 C 3.267912 4.139919 2.917886 3.713197 2.740495 12 H 3.851026 4.831157 3.246597 3.998266 2.697447 13 H 3.901577 4.676606 3.836572 4.659919 3.755676 14 C 2.745889 3.413165 2.181986 2.696093 2.419560 15 H 2.681079 3.036646 2.539073 2.947579 3.133853 16 H 3.321585 3.927105 2.343771 2.460798 2.472842 6 7 8 9 10 6 C 0.000000 7 H 1.090112 0.000000 8 C 1.392521 2.126308 0.000000 9 H 2.165055 3.070468 1.094161 0.000000 10 H 2.106272 2.366123 1.086735 1.849821 0.000000 11 C 2.961082 3.675839 2.276973 2.495963 2.756387 12 H 3.575824 4.421630 2.628299 2.387033 3.116642 13 H 3.302353 3.744730 2.558774 3.038119 2.609793 14 C 3.029182 3.750872 2.955918 3.219641 3.681769 15 H 3.012658 3.464856 3.312703 3.851252 3.935427 16 H 3.891356 4.696921 3.821985 3.847957 4.629873 11 12 13 14 15 11 C 0.000000 12 H 1.087806 0.000000 13 H 1.082405 1.833225 0.000000 14 C 1.387494 2.116221 2.166721 0.000000 15 H 2.138923 3.080308 2.530750 1.085695 0.000000 16 H 2.166441 2.481925 3.036757 1.083358 1.830408 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 1.377715 -0.623892 -0.197642 2 1 0 2.012804 -1.135238 -0.917237 3 6 0 0.481196 -1.359696 0.571677 4 1 0 0.487643 -2.447959 0.589473 5 1 0 0.065903 -0.956887 1.491763 6 6 0 1.247363 0.770276 -0.311755 7 1 0 1.727331 1.243555 -1.168483 8 6 0 0.303138 1.518879 0.386206 9 1 0 0.130834 1.343528 1.452391 10 1 0 0.160722 2.539656 0.041640 11 6 0 -1.687758 0.496301 -0.032452 12 1 0 -2.083415 0.589467 0.976556 13 1 0 -1.990487 1.274315 -0.721401 14 6 0 -1.351036 -0.779515 -0.461463 15 1 0 -0.965578 -0.916131 -1.467193 16 1 0 -1.769465 -1.668424 -0.004929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3522986 3.5657796 2.3295743 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3008641097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.36D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.001784 0.008718 0.020321 Ang= -2.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550479462 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0104 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 0.001192298 0.009547931 0.000400779 2 1 -0.000152929 -0.001111742 0.000497785 3 6 -0.009663536 0.001441368 0.002379988 4 1 0.003407442 0.000009297 -0.004652522 5 1 0.001982553 0.002555094 -0.001586944 6 6 0.001875449 -0.006007500 -0.003521896 7 1 0.000932228 -0.000667862 0.000844415 8 6 -0.002813644 -0.001740029 0.000739133 9 1 -0.002853198 0.000002510 -0.007006218 10 1 -0.001299027 0.001886453 0.005549376 11 6 0.008213990 0.003261780 0.009332132 12 1 -0.005051697 0.002191642 -0.002048810 13 1 0.005628099 0.000866064 -0.001998019 14 6 0.007601218 -0.012094952 0.002574229 15 1 -0.006296566 -0.000729132 -0.002065211 16 1 -0.002702681 0.000589078 0.000561783 ------------------------------------------------------------------- Cartesian Forces: Max 0.012094952 RMS 0.004329288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006079140 RMS 0.001904851 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00180 0.02184 0.02221 0.02351 0.02428 Eigenvalues --- 0.02543 0.02656 0.04178 0.04270 0.04608 Eigenvalues --- 0.04850 0.05114 0.05479 0.05741 0.06080 Eigenvalues --- 0.07217 0.08047 0.08498 0.09752 0.10013 Eigenvalues --- 0.10768 0.11982 0.14010 0.14642 0.15336 Eigenvalues --- 0.15606 0.17388 0.19259 0.30217 0.32198 Eigenvalues --- 0.34236 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35249 0.35493 0.35494 0.40940 0.43928 Eigenvalues --- 0.46600 0.48234 Eigenvectors required to have negative eigenvalues: D31 D36 D25 D26 D28 1 -0.22485 0.21354 -0.21323 -0.20774 -0.20772 D32 D27 D29 D30 D44 1 0.20625 -0.20469 -0.20223 -0.19918 0.19231 RFO step: Lambda0=5.836869007D-03 Lambda=-2.97705898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.08736225 RMS(Int)= 0.00598814 Iteration 2 RMS(Cart)= 0.00527563 RMS(Int)= 0.00226333 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00226330 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00226330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00019 0.00000 0.00026 0.00026 2.05531 R2 2.63005 0.00202 0.00000 0.01216 0.01288 2.64294 R3 2.65486 -0.00608 0.00000 -0.01768 -0.01601 2.63885 R4 2.05683 -0.00051 0.00000 -0.00077 -0.00077 2.05606 R5 2.05388 -0.00081 0.00000 -0.00055 -0.00013 2.05375 R6 4.12336 -0.00415 0.00000 -0.17973 -0.17828 3.94507 R7 4.57231 -0.00106 0.00000 -0.04446 -0.04561 4.52670 R8 2.06001 -0.00048 0.00000 -0.00083 -0.00083 2.05918 R9 2.63148 0.00270 0.00000 0.01176 0.01289 2.64438 R10 2.06766 -0.00450 0.00000 -0.01077 -0.00716 2.06050 R11 2.05363 -0.00002 0.00000 0.00010 0.00010 2.05373 R12 4.30286 -0.00148 0.00000 -0.05819 -0.06009 4.24277 R13 4.71669 -0.00378 0.00000 -0.09357 -0.09820 4.61849 R14 4.51084 -0.00073 0.00000 -0.03087 -0.02759 4.48325 R15 2.05566 -0.00007 0.00000 0.00081 0.00153 2.05718 R16 2.04545 0.00074 0.00000 0.00225 0.00225 2.04770 R17 2.62198 0.00565 0.00000 0.01565 0.01381 2.63579 R18 2.05167 -0.00003 0.00000 0.00120 0.00120 2.05287 R19 2.04725 0.00105 0.00000 0.00281 0.00281 2.05006 A1 2.08675 -0.00210 0.00000 -0.00976 -0.00839 2.07835 A2 2.05676 0.00054 0.00000 0.00201 0.00277 2.05953 A3 2.10573 0.00171 0.00000 0.00562 0.00325 2.10898 A4 2.13392 -0.00185 0.00000 -0.02401 -0.02291 2.11101 A5 2.11547 -0.00154 0.00000 -0.00510 -0.00528 2.11019 A6 1.70985 0.00169 0.00000 -0.00947 -0.01042 1.69943 A7 1.93797 0.00230 0.00000 0.00154 -0.00142 1.93655 A8 1.85310 -0.00086 0.00000 0.01346 0.01439 1.86750 A9 2.04185 0.00027 0.00000 -0.00355 -0.00300 2.03885 A10 2.15999 -0.00212 0.00000 -0.00559 -0.00727 2.15272 A11 2.04774 0.00200 0.00000 0.00687 0.00749 2.05523 A12 2.10485 -0.00049 0.00000 -0.00809 -0.00604 2.09881 A13 2.02072 0.00167 0.00000 0.01016 0.00972 2.03044 A14 1.83308 0.00015 0.00000 0.01443 0.01234 1.84542 A15 2.02512 -0.00151 0.00000 -0.01455 -0.01470 2.01042 A16 1.82240 0.00046 0.00000 0.02505 0.02605 1.84844 A17 1.57325 0.00108 0.00000 0.04314 0.03847 1.61172 A18 1.68003 0.00049 0.00000 0.05709 0.05581 1.73584 A19 1.60958 -0.00206 0.00000 -0.01176 -0.00702 1.60256 A20 1.83134 0.00235 0.00000 -0.01691 -0.02285 1.80849 A21 1.91606 -0.00191 0.00000 -0.06136 -0.06084 1.85522 A22 1.89572 0.00173 0.00000 0.06027 0.05532 1.95104 A23 2.01209 0.00023 0.00000 -0.00028 -0.00135 2.01073 A24 2.04185 -0.00018 0.00000 -0.01102 -0.00990 2.03194 A25 2.13175 -0.00043 0.00000 -0.00023 0.00061 2.13236 A26 1.87746 -0.00429 0.00000 -0.04743 -0.05474 1.82271 A27 1.67803 0.00269 0.00000 0.05796 0.06209 1.74012 A28 1.47728 0.00316 0.00000 0.00356 0.00601 1.48329 A29 1.53071 -0.00396 0.00000 -0.08877 -0.09232 1.43839 A30 2.13018 0.00257 0.00000 0.04741 0.04608 2.17627 A31 1.39575 0.00294 0.00000 0.06278 0.06518 1.46094 A32 2.08093 -0.00027 0.00000 -0.00418 -0.00448 2.07644 A33 2.12992 -0.00016 0.00000 0.00440 0.00594 2.13586 A34 2.00893 -0.00001 0.00000 -0.00423 -0.00491 2.00402 D1 0.15979 0.00055 0.00000 0.00794 0.00781 0.16760 D2 2.80392 -0.00150 0.00000 -0.05871 -0.05888 2.74504 D3 -1.84556 0.00118 0.00000 0.00887 0.00746 -1.83811 D4 3.01846 0.00122 0.00000 -0.00041 -0.00125 3.01721 D5 -0.62059 -0.00082 0.00000 -0.06706 -0.06795 -0.68853 D6 1.01312 0.00185 0.00000 0.00052 -0.00161 1.01151 D7 0.08640 -0.00001 0.00000 0.00868 0.00851 0.09491 D8 2.94438 0.00097 0.00000 0.00044 -0.00139 2.94300 D9 -2.77701 -0.00025 0.00000 0.01877 0.01924 -2.75777 D10 0.08098 0.00073 0.00000 0.01052 0.00935 0.09032 D11 -1.35655 0.00141 0.00000 -0.13791 -0.13401 -1.49056 D12 0.79569 0.00088 0.00000 -0.13243 -0.13138 0.66430 D13 2.79825 0.00096 0.00000 -0.13954 -0.13792 2.66032 D14 2.71003 0.00302 0.00000 -0.11204 -0.10919 2.60084 D15 -1.42092 0.00250 0.00000 -0.10657 -0.10657 -1.52749 D16 0.58165 0.00257 0.00000 -0.11368 -0.11311 0.46853 D17 0.78457 -0.00001 0.00000 0.07106 0.07067 0.85524 D18 -2.90837 -0.00107 0.00000 0.04307 0.04569 -2.86267 D19 -0.90861 0.00045 0.00000 0.08843 0.09159 -0.81702 D20 -2.64151 0.00071 0.00000 0.06122 0.05909 -2.58242 D21 -0.05126 -0.00035 0.00000 0.03323 0.03411 -0.01715 D22 1.94849 0.00117 0.00000 0.07859 0.08001 2.02850 D23 -1.99975 -0.00052 0.00000 0.06844 0.07373 -1.92602 D24 1.69451 -0.00041 0.00000 0.08910 0.09115 1.78566 D25 2.43360 0.00080 0.00000 -0.17904 -0.17890 2.25470 D26 -1.82959 0.00079 0.00000 -0.17549 -0.17555 -2.00514 D27 0.33721 0.00015 0.00000 -0.18369 -0.18212 0.15509 D28 -1.71552 0.00299 0.00000 -0.14861 -0.14832 -1.86384 D29 0.30448 0.00298 0.00000 -0.14507 -0.14497 0.15951 D30 2.47128 0.00234 0.00000 -0.15326 -0.15154 2.31974 D31 -2.80891 0.00128 0.00000 -0.18071 -0.17873 -2.98764 D32 0.56173 -0.00064 0.00000 0.18384 0.18084 0.74258 D33 0.87721 -0.00056 0.00000 0.14260 0.13884 1.01605 D34 -1.31986 -0.00093 0.00000 0.14594 0.14324 -1.17662 D35 2.21522 0.00040 0.00000 0.15885 0.15452 2.36974 D36 0.09235 -0.00031 0.00000 0.18482 0.18829 0.28063 D37 0.40783 -0.00023 0.00000 0.14358 0.14628 0.55411 D38 -1.78925 -0.00060 0.00000 0.14691 0.15068 -1.63857 D39 1.74583 0.00073 0.00000 0.15982 0.16197 1.90779 D40 -1.27456 -0.00256 0.00000 0.13027 0.13205 -1.14251 D41 -0.95908 -0.00248 0.00000 0.08903 0.09004 -0.86904 D42 3.12703 -0.00285 0.00000 0.09236 0.09444 -3.06171 D43 0.37892 -0.00152 0.00000 0.10527 0.10572 0.48465 D44 2.34911 -0.00174 0.00000 0.15718 0.15647 2.50558 D45 2.66459 -0.00166 0.00000 0.11594 0.11447 2.77906 D46 0.46751 -0.00203 0.00000 0.11927 0.11887 0.58638 D47 -2.28059 -0.00071 0.00000 0.13218 0.13015 -2.15044 Item Value Threshold Converged? Maximum Force 0.006079 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.326814 0.001800 NO RMS Displacement 0.087778 0.001200 NO Predicted change in Energy= 3.385114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266554 -0.777141 -0.169542 2 1 0 1.843242 -1.401965 -0.847741 3 6 0 0.261304 -1.363569 0.606091 4 1 0 0.152820 -2.444972 0.656899 5 1 0 -0.078874 -0.895155 1.525873 6 6 0 1.314284 0.606454 -0.352235 7 1 0 1.857725 0.968699 -1.224495 8 6 0 0.450479 1.497819 0.293889 9 1 0 0.295336 1.429146 1.370979 10 1 0 0.397853 2.502199 -0.117890 11 6 0 -1.606588 0.628798 0.061304 12 1 0 -1.932952 0.661439 1.099332 13 1 0 -1.927830 1.463888 -0.549930 14 6 0 -1.369760 -0.636663 -0.475340 15 1 0 -0.970915 -0.714765 -1.482781 16 1 0 -1.880982 -1.524210 -0.117847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087625 0.000000 3 C 1.398582 2.148868 0.000000 4 H 2.169116 2.491853 1.088018 0.000000 5 H 2.167611 3.096035 1.086799 1.791851 0.000000 6 C 1.396421 2.135198 2.430668 3.417389 2.779030 7 H 2.123762 2.400458 3.367355 4.254349 3.845632 8 C 2.460933 3.413482 2.884579 3.970639 2.743050 9 H 2.860800 3.915856 2.895767 3.941955 2.359322 10 H 3.392843 4.226622 3.935347 5.013465 3.804108 11 C 3.207008 4.105081 2.784841 3.591422 2.607931 12 H 3.730468 4.723174 3.026334 3.767755 2.458155 13 H 3.920586 4.745819 3.758085 4.589632 3.645913 14 C 2.657705 3.323816 2.087643 2.621106 2.395425 15 H 2.595141 2.965637 2.510518 2.972311 3.143292 16 H 3.235393 3.797044 2.266998 2.363131 2.518953 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.399345 2.136773 0.000000 9 H 2.164380 3.064238 1.090371 0.000000 10 H 2.118634 2.389021 1.086789 1.838120 0.000000 11 C 2.950086 3.710832 2.245177 2.443997 2.749459 12 H 3.557331 4.456883 2.651228 2.372432 3.209778 13 H 3.359402 3.876942 2.523795 2.938294 2.583322 14 C 2.960504 3.681722 2.908779 3.232492 3.620038 15 H 2.871566 3.301812 3.173712 3.787307 3.753040 16 H 3.847648 4.627871 3.838997 3.959202 4.626560 11 12 13 14 15 11 C 0.000000 12 H 1.088614 0.000000 13 H 1.083596 1.834125 0.000000 14 C 1.394799 2.117037 2.174700 0.000000 15 H 2.143232 3.080058 2.555861 1.086331 0.000000 16 H 2.177804 2.502257 3.019540 1.084846 1.829336 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 1.298315 -0.737423 -0.140930 2 1 0 1.914617 -1.333047 -0.810506 3 6 0 0.280474 -1.364881 0.584556 4 1 0 0.197165 -2.449442 0.608421 5 1 0 -0.104424 -0.925218 1.500897 6 6 0 1.318197 0.650616 -0.292398 7 1 0 1.883763 1.045016 -1.136181 8 6 0 0.409588 1.506428 0.340202 9 1 0 0.217200 1.410278 1.409150 10 1 0 0.346965 2.518093 -0.051874 11 6 0 -1.615414 0.593437 0.013651 12 1 0 -1.979959 0.595284 1.039411 13 1 0 -1.934938 1.433832 -0.591179 14 6 0 -1.327838 -0.653795 -0.540585 15 1 0 -0.890861 -0.700007 -1.534079 16 1 0 -1.829455 -1.561078 -0.221041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4028638 3.7003362 2.4062196 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2054590876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.43D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999064 0.000150 0.012183 0.041497 Ang= 4.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548264333 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0104 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 0.008549616 0.013254054 -0.003569745 2 1 0.000243995 -0.000719307 0.000551949 3 6 -0.017845338 0.002343455 -0.001985293 4 1 0.003247248 -0.000671105 -0.003562444 5 1 0.002072469 0.001947588 -0.000617707 6 6 0.003384351 -0.009755417 -0.004993984 7 1 0.001379890 0.000218022 0.001180260 8 6 -0.012768534 -0.003452389 0.003028148 9 1 -0.001141743 -0.000127664 -0.003576280 10 1 -0.000557460 0.001892946 0.004361427 11 6 0.013503840 0.012790831 0.005705805 12 1 -0.005110987 0.002590110 -0.001826161 13 1 0.003184900 0.000108816 -0.002048789 14 6 0.014636525 -0.021683818 0.011438265 15 1 -0.006440056 -0.000794053 -0.002481020 16 1 -0.006338714 0.002057931 -0.001604433 ------------------------------------------------------------------- Cartesian Forces: Max 0.021683818 RMS 0.006949257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010451534 RMS 0.002623234 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00197 0.02184 0.02268 0.02365 0.02425 Eigenvalues --- 0.02640 0.02681 0.04069 0.04252 0.04616 Eigenvalues --- 0.04982 0.05165 0.05541 0.05789 0.06105 Eigenvalues --- 0.07393 0.08052 0.08565 0.09561 0.09793 Eigenvalues --- 0.10495 0.11902 0.13619 0.14516 0.15208 Eigenvalues --- 0.15576 0.17072 0.19392 0.30261 0.32141 Eigenvalues --- 0.34201 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35249 0.35493 0.35494 0.40886 0.43717 Eigenvalues --- 0.46661 0.48108 Eigenvectors required to have negative eigenvalues: R6 D39 D31 D47 D35 1 -0.28698 0.20579 -0.20060 0.19933 0.19641 D25 D26 D36 D27 D28 1 -0.19179 -0.18885 0.18655 -0.18089 -0.18021 RFO step: Lambda0=6.532544948D-05 Lambda=-6.46075737D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03723893 RMS(Int)= 0.00103373 Iteration 2 RMS(Cart)= 0.00108209 RMS(Int)= 0.00039913 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00039913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00019 0.00000 0.00050 0.00050 2.05581 R2 2.64294 0.00909 0.00000 0.01145 0.01208 2.65502 R3 2.63885 -0.00766 0.00000 -0.01334 -0.01293 2.62593 R4 2.05606 0.00018 0.00000 0.00014 0.00014 2.05620 R5 2.05375 0.00068 0.00000 0.00003 0.00030 2.05406 R6 3.94507 -0.00787 0.00000 -0.09372 -0.09373 3.85134 R7 4.52670 -0.00234 0.00000 -0.03689 -0.03714 4.48956 R8 2.05918 -0.00019 0.00000 -0.00059 -0.00059 2.05859 R9 2.64438 0.00682 0.00000 0.00501 0.00481 2.64919 R10 2.06050 -0.00296 0.00000 -0.01100 -0.01084 2.04966 R11 2.05373 0.00012 0.00000 0.00019 0.00019 2.05392 R12 4.24277 -0.00521 0.00000 -0.07666 -0.07690 4.16587 R13 4.61849 -0.00365 0.00000 -0.05858 -0.05915 4.55933 R14 4.48325 -0.00137 0.00000 -0.04332 -0.04297 4.44028 R15 2.05718 0.00017 0.00000 -0.00050 -0.00032 2.05686 R16 2.04770 0.00030 0.00000 0.00054 0.00054 2.04824 R17 2.63579 0.01045 0.00000 0.01780 0.01770 2.65349 R18 2.05287 0.00001 0.00000 -0.00045 -0.00045 2.05242 R19 2.05006 0.00077 0.00000 0.00163 0.00163 2.05169 A1 2.07835 -0.00050 0.00000 -0.00238 -0.00263 2.07573 A2 2.05953 0.00110 0.00000 0.00304 0.00263 2.06215 A3 2.10898 -0.00058 0.00000 0.00138 0.00196 2.11093 A4 2.11101 -0.00108 0.00000 -0.02032 -0.02067 2.09034 A5 2.11019 -0.00172 0.00000 -0.01159 -0.01167 2.09852 A6 1.69943 0.00238 0.00000 0.02249 0.02219 1.72162 A7 1.93655 0.00086 0.00000 0.00851 0.00777 1.94432 A8 1.86750 -0.00121 0.00000 -0.00347 -0.00282 1.86468 A9 2.03885 0.00008 0.00000 0.00563 0.00568 2.04454 A10 2.15272 -0.00061 0.00000 -0.00821 -0.00846 2.14426 A11 2.05523 0.00071 0.00000 0.00602 0.00607 2.06130 A12 2.09881 -0.00029 0.00000 -0.00471 -0.00462 2.09420 A13 2.03044 0.00024 0.00000 0.00819 0.00834 2.03878 A14 1.84542 0.00056 0.00000 0.00200 0.00141 1.84683 A15 2.01042 -0.00119 0.00000 -0.01427 -0.01445 1.99596 A16 1.84844 0.00037 0.00000 0.00735 0.00768 1.85613 A17 1.61172 -0.00064 0.00000 -0.01084 -0.01179 1.59993 A18 1.73584 0.00053 0.00000 0.00348 0.00276 1.73860 A19 1.60256 -0.00145 0.00000 -0.01426 -0.01345 1.58911 A20 1.80849 0.00256 0.00000 0.03129 0.03082 1.83930 A21 1.85522 -0.00086 0.00000 0.01458 0.01493 1.87015 A22 1.95104 0.00150 0.00000 0.00249 0.00167 1.95271 A23 2.01073 0.00025 0.00000 -0.00276 -0.00301 2.00772 A24 2.03194 -0.00102 0.00000 -0.00010 0.00006 2.03201 A25 2.13236 -0.00004 0.00000 -0.00783 -0.00788 2.12448 A26 1.82271 -0.00324 0.00000 0.01216 0.01110 1.83381 A27 1.74012 0.00166 0.00000 -0.00858 -0.00819 1.73193 A28 1.48329 0.00489 0.00000 0.04311 0.04406 1.52735 A29 1.43839 -0.00292 0.00000 0.02423 0.02413 1.46251 A30 2.17627 0.00208 0.00000 0.00557 0.00526 2.18153 A31 1.46094 0.00367 0.00000 0.00973 0.01024 1.47118 A32 2.07644 -0.00077 0.00000 -0.00279 -0.00278 2.07367 A33 2.13586 -0.00061 0.00000 -0.01495 -0.01581 2.12005 A34 2.00402 0.00026 0.00000 -0.00039 -0.00077 2.00325 D1 0.16760 0.00117 0.00000 0.00105 0.00075 0.16835 D2 2.74504 -0.00258 0.00000 -0.04472 -0.04459 2.70045 D3 -1.83811 0.00141 0.00000 -0.00231 -0.00271 -1.84081 D4 3.01721 0.00144 0.00000 0.00952 0.00897 3.02618 D5 -0.68853 -0.00231 0.00000 -0.03625 -0.03637 -0.72491 D6 1.01151 0.00168 0.00000 0.00617 0.00551 1.01702 D7 0.09491 0.00009 0.00000 -0.01691 -0.01702 0.07789 D8 2.94300 0.00095 0.00000 -0.00221 -0.00259 2.94040 D9 -2.75777 0.00009 0.00000 -0.02442 -0.02432 -2.78209 D10 0.09032 0.00094 0.00000 -0.00971 -0.00990 0.08043 D11 -1.49056 0.00291 0.00000 0.06321 0.06319 -1.42737 D12 0.66430 0.00156 0.00000 0.06109 0.06080 0.72510 D13 2.66032 0.00251 0.00000 0.06724 0.06674 2.72706 D14 2.60084 0.00346 0.00000 0.07659 0.07685 2.67769 D15 -1.52749 0.00210 0.00000 0.07447 0.07446 -1.45303 D16 0.46853 0.00306 0.00000 0.08061 0.08040 0.54894 D17 0.85524 0.00182 0.00000 0.01044 0.01040 0.86564 D18 -2.86267 -0.00083 0.00000 -0.01367 -0.01338 -2.87605 D19 -0.81702 0.00017 0.00000 0.00162 0.00215 -0.81487 D20 -2.58242 0.00258 0.00000 0.02518 0.02487 -2.55755 D21 -0.01715 -0.00006 0.00000 0.00107 0.00109 -0.01606 D22 2.02850 0.00094 0.00000 0.01636 0.01662 2.04512 D23 -1.92602 -0.00205 0.00000 -0.03949 -0.03877 -1.96479 D24 1.78566 0.00012 0.00000 -0.02260 -0.02257 1.76309 D25 2.25470 0.00173 0.00000 0.07023 0.07016 2.32486 D26 -2.00514 0.00176 0.00000 0.06496 0.06472 -1.94042 D27 0.15509 0.00178 0.00000 0.05856 0.05825 0.21334 D28 -1.86384 0.00251 0.00000 0.08478 0.08486 -1.77897 D29 0.15951 0.00254 0.00000 0.07950 0.07942 0.23893 D30 2.31974 0.00256 0.00000 0.07310 0.07295 2.39269 D31 -2.98764 0.00162 0.00000 0.07460 0.07440 -2.91324 D32 0.74258 -0.00201 0.00000 -0.05581 -0.05654 0.68604 D33 1.01605 -0.00096 0.00000 -0.03212 -0.03282 0.98323 D34 -1.17662 -0.00150 0.00000 -0.05216 -0.05264 -1.22926 D35 2.36974 0.00168 0.00000 0.00029 -0.00060 2.36914 D36 0.28063 -0.00235 0.00000 -0.07227 -0.07214 0.20849 D37 0.55411 -0.00130 0.00000 -0.04858 -0.04843 0.50568 D38 -1.63857 -0.00184 0.00000 -0.06862 -0.06824 -1.70680 D39 1.90779 0.00134 0.00000 -0.01618 -0.01620 1.89159 D40 -1.14251 -0.00376 0.00000 -0.07872 -0.07873 -1.22125 D41 -0.86904 -0.00271 0.00000 -0.05503 -0.05502 -0.92406 D42 -3.06171 -0.00324 0.00000 -0.07507 -0.07483 -3.13654 D43 0.48465 -0.00007 0.00000 -0.02263 -0.02279 0.46186 D44 2.50558 -0.00206 0.00000 -0.05481 -0.05511 2.45047 D45 2.77906 -0.00101 0.00000 -0.03112 -0.03140 2.74766 D46 0.58638 -0.00154 0.00000 -0.05116 -0.05121 0.53517 D47 -2.15044 0.00163 0.00000 0.00128 0.00083 -2.14961 Item Value Threshold Converged? Maximum Force 0.010452 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.143030 0.001800 NO RMS Displacement 0.037145 0.001200 NO Predicted change in Energy=-3.557091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260659 -0.761650 -0.186771 2 1 0 1.840803 -1.381191 -0.867289 3 6 0 0.249602 -1.360716 0.583195 4 1 0 0.162508 -2.444960 0.610994 5 1 0 -0.058766 -0.913764 1.524801 6 6 0 1.312194 0.617330 -0.350141 7 1 0 1.875511 0.996150 -1.202125 8 6 0 0.436044 1.494099 0.304790 9 1 0 0.282005 1.407615 1.374940 10 1 0 0.386007 2.511400 -0.074578 11 6 0 -1.577846 0.635596 0.046017 12 1 0 -1.942798 0.716789 1.068234 13 1 0 -1.862952 1.450831 -0.608889 14 6 0 -1.368746 -0.664534 -0.441449 15 1 0 -1.000390 -0.790453 -1.455381 16 1 0 -1.922138 -1.512537 -0.049779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087889 0.000000 3 C 1.404977 2.153194 0.000000 4 H 2.162382 2.476611 1.088092 0.000000 5 H 2.166449 3.090137 1.086959 1.796822 0.000000 6 C 1.389580 2.130952 2.431642 3.409278 2.781940 7 H 2.121049 2.401055 3.374279 4.250061 3.850367 8 C 2.451535 3.407991 2.874410 3.960400 2.744279 9 H 2.846474 3.903188 2.879508 3.929405 2.351039 10 H 3.389758 4.230494 3.929956 5.008539 3.806256 11 C 3.172317 4.072924 2.759236 3.582995 2.625818 12 H 3.744724 4.739558 3.059070 3.825969 2.533127 13 H 3.850999 4.669573 3.713319 4.557168 3.660468 14 C 2.643494 3.316043 2.038042 2.573381 2.375774 15 H 2.592787 2.960946 2.458347 2.891302 3.127834 16 H 3.273040 3.852960 2.267192 2.377347 2.511969 6 7 8 9 10 6 C 0.000000 7 H 1.089361 0.000000 8 C 1.401890 2.142618 0.000000 9 H 2.159106 3.057749 1.084633 0.000000 10 H 2.126324 2.405404 1.086888 1.824900 0.000000 11 C 2.917122 3.689652 2.204482 2.412694 2.718437 12 H 3.551992 4.451074 2.616476 2.349693 3.154359 13 H 3.292905 3.812449 2.474280 2.922034 2.543248 14 C 2.973037 3.723131 2.910985 3.212171 3.646959 15 H 2.924287 3.395129 3.221912 3.806147 3.838091 16 H 3.884257 4.695056 3.837525 3.926239 4.638989 11 12 13 14 15 11 C 0.000000 12 H 1.088444 0.000000 13 H 1.083879 1.832466 0.000000 14 C 1.404166 2.125260 2.178771 0.000000 15 H 2.149713 3.086833 2.546353 1.086094 0.000000 16 H 2.177657 2.494048 3.016232 1.085706 1.829410 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 1.237246 -0.816649 -0.143879 2 1 0 1.815119 -1.456727 -0.807103 3 6 0 0.166337 -1.373433 0.575222 4 1 0 0.025557 -2.452329 0.585681 5 1 0 -0.159859 -0.921809 1.508556 6 6 0 1.362647 0.559782 -0.287566 7 1 0 1.979554 0.919433 -1.110235 8 6 0 0.502978 1.471559 0.340865 9 1 0 0.299385 1.381495 1.402404 10 1 0 0.518666 2.494022 -0.027442 11 6 0 -1.537363 0.715695 -0.013279 12 1 0 -1.941236 0.803952 0.993601 13 1 0 -1.754311 1.550779 -0.669300 14 6 0 -1.371066 -0.587934 -0.507828 15 1 0 -0.966324 -0.721113 -1.506852 16 1 0 -1.981218 -1.411826 -0.150516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4214525 3.7625647 2.4205195 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8589018160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.38D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 0.003591 0.001596 0.035861 Ang= 4.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554695368 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0104 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 0.010787251 0.013093111 -0.004359463 2 1 0.000342387 -0.000557925 0.000674467 3 6 -0.022245623 0.003433787 -0.004732145 4 1 0.002325153 -0.000449619 -0.002309635 5 1 0.002041588 0.001060543 0.000256175 6 6 0.005188048 -0.012213768 -0.006816010 7 1 0.001359854 0.000410240 0.001177619 8 6 -0.019951334 -0.003587778 0.001760065 9 1 -0.000024769 -0.000213959 0.000835879 10 1 -0.000524394 0.001371741 0.003110705 11 6 0.017194974 0.017356352 0.004572544 12 1 -0.003940854 0.002307418 -0.001832041 13 1 -0.000112486 -0.001284781 -0.001745809 14 6 0.021247599 -0.023127708 0.014334569 15 1 -0.006631615 -0.000230745 -0.002297718 16 1 -0.007055777 0.002633092 -0.002629201 ------------------------------------------------------------------- Cartesian Forces: Max 0.023127708 RMS 0.008486640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011210708 RMS 0.002964978 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01288 0.01012 0.02187 0.02347 0.02374 Eigenvalues --- 0.02467 0.02700 0.02960 0.04206 0.04597 Eigenvalues --- 0.04835 0.05119 0.05629 0.05805 0.06050 Eigenvalues --- 0.07390 0.08017 0.08552 0.09650 0.09806 Eigenvalues --- 0.10533 0.11923 0.13679 0.14605 0.15259 Eigenvalues --- 0.15603 0.16902 0.19253 0.29969 0.31768 Eigenvalues --- 0.34120 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35246 0.35493 0.35494 0.40596 0.43631 Eigenvalues --- 0.46346 0.46944 Eigenvectors required to have negative eigenvalues: R6 R12 R13 D5 D2 1 -0.50742 -0.40268 -0.24379 -0.20907 -0.19882 R14 R7 D42 D20 D47 1 -0.17457 -0.16890 -0.14946 0.14809 0.14410 RFO step: Lambda0=1.663678999D-02 Lambda=-1.67205336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03072694 RMS(Int)= 0.00072963 Iteration 2 RMS(Cart)= 0.00065724 RMS(Int)= 0.00033317 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00033317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00008 0.00000 -0.00014 -0.00014 2.05568 R2 2.65502 0.01053 0.00000 -0.01032 -0.01005 2.64497 R3 2.62593 -0.00819 0.00000 0.00797 0.00795 2.63387 R4 2.05620 0.00020 0.00000 -0.00021 -0.00021 2.05599 R5 2.05406 0.00148 0.00000 -0.00055 -0.00004 2.05401 R6 3.85134 -0.01105 0.00000 0.18310 0.18319 4.03453 R7 4.48956 -0.00289 0.00000 0.06243 0.06202 4.55158 R8 2.05859 -0.00008 0.00000 0.00016 0.00016 2.05875 R9 2.64919 0.01027 0.00000 -0.00544 -0.00575 2.64344 R10 2.04966 0.00036 0.00000 0.00232 0.00191 2.05156 R11 2.05392 0.00022 0.00000 -0.00024 -0.00024 2.05368 R12 4.16587 -0.00901 0.00000 0.14944 0.14943 4.31529 R13 4.55933 -0.00343 0.00000 0.11463 0.11483 4.67416 R14 4.44028 -0.00164 0.00000 0.10015 0.10012 4.54040 R15 2.05686 0.00053 0.00000 -0.00082 -0.00078 2.05608 R16 2.04824 0.00012 0.00000 -0.00014 -0.00014 2.04810 R17 2.65349 0.01121 0.00000 -0.01140 -0.01116 2.64233 R18 2.05242 -0.00008 0.00000 0.00020 0.00020 2.05262 R19 2.05169 0.00059 0.00000 -0.00075 -0.00075 2.05093 A1 2.07573 0.00006 0.00000 0.00120 0.00118 2.07690 A2 2.06215 0.00123 0.00000 -0.00110 -0.00119 2.06097 A3 2.11093 -0.00140 0.00000 0.00002 0.00011 2.11104 A4 2.09034 -0.00089 0.00000 0.02475 0.02419 2.11453 A5 2.09852 -0.00188 0.00000 0.01251 0.01145 2.10997 A6 1.72162 0.00176 0.00000 -0.01515 -0.01555 1.70607 A7 1.94432 0.00027 0.00000 0.00307 0.00174 1.94606 A8 1.86468 -0.00091 0.00000 -0.00119 -0.00078 1.86390 A9 2.04454 0.00008 0.00000 -0.00635 -0.00616 2.03838 A10 2.14426 -0.00032 0.00000 0.00732 0.00679 2.15105 A11 2.06130 0.00038 0.00000 -0.00548 -0.00530 2.05600 A12 2.09420 -0.00059 0.00000 0.00778 0.00763 2.10183 A13 2.03878 -0.00015 0.00000 -0.00436 -0.00437 2.03441 A14 1.84683 0.00036 0.00000 -0.00676 -0.00699 1.83985 A15 1.99596 -0.00086 0.00000 0.01361 0.01333 2.00930 A16 1.85613 0.00001 0.00000 -0.00992 -0.00979 1.84634 A17 1.59993 -0.00264 0.00000 0.01418 0.01400 1.61393 A18 1.73860 0.00102 0.00000 -0.01028 -0.01059 1.72801 A19 1.58911 -0.00034 0.00000 0.00018 0.00020 1.58931 A20 1.83930 0.00160 0.00000 -0.02012 -0.01983 1.81948 A21 1.87015 0.00067 0.00000 -0.01460 -0.01442 1.85573 A22 1.95271 0.00065 0.00000 -0.01231 -0.01219 1.94052 A23 2.00772 0.00023 0.00000 0.00881 0.00868 2.01641 A24 2.03201 -0.00126 0.00000 -0.00022 -0.00032 2.03169 A25 2.12448 -0.00011 0.00000 0.00752 0.00716 2.13165 A26 1.83381 -0.00195 0.00000 -0.01397 -0.01403 1.81978 A27 1.73193 0.00161 0.00000 -0.00411 -0.00396 1.72797 A28 1.52735 0.00445 0.00000 -0.04250 -0.04193 1.48542 A29 1.46251 -0.00212 0.00000 -0.01945 -0.01862 1.44389 A30 2.18153 0.00214 0.00000 -0.01561 -0.01624 2.16529 A31 1.47118 0.00336 0.00000 -0.01813 -0.01799 1.45319 A32 2.07367 -0.00055 0.00000 0.00145 0.00109 2.07476 A33 2.12005 -0.00151 0.00000 0.01939 0.01830 2.13835 A34 2.00325 0.00040 0.00000 0.00590 0.00517 2.00842 D1 0.16835 0.00120 0.00000 0.00875 0.00844 0.17679 D2 2.70045 -0.00330 0.00000 0.08381 0.08395 2.78439 D3 -1.84081 0.00148 0.00000 0.01008 0.01005 -1.83076 D4 3.02618 0.00096 0.00000 0.00905 0.00864 3.03482 D5 -0.72491 -0.00354 0.00000 0.08411 0.08414 -0.64077 D6 1.01702 0.00123 0.00000 0.01038 0.01024 1.02726 D7 0.07789 -0.00002 0.00000 0.02718 0.02711 0.10500 D8 2.94040 0.00060 0.00000 0.00760 0.00749 2.94789 D9 -2.78209 0.00041 0.00000 0.02652 0.02655 -2.75554 D10 0.08043 0.00102 0.00000 0.00693 0.00693 0.08735 D11 -1.42737 0.00156 0.00000 -0.03366 -0.03401 -1.46138 D12 0.72510 0.00091 0.00000 -0.03902 -0.03956 0.68554 D13 2.72706 0.00206 0.00000 -0.03990 -0.04049 2.68657 D14 2.67769 0.00208 0.00000 -0.05365 -0.05334 2.62435 D15 -1.45303 0.00143 0.00000 -0.05901 -0.05889 -1.51191 D16 0.54894 0.00258 0.00000 -0.05989 -0.05982 0.48911 D17 0.86564 0.00265 0.00000 -0.04395 -0.04401 0.82163 D18 -2.87605 -0.00044 0.00000 -0.00970 -0.00977 -2.88582 D19 -0.81487 -0.00025 0.00000 -0.02974 -0.02960 -0.84447 D20 -2.55755 0.00323 0.00000 -0.06382 -0.06392 -2.62147 D21 -0.01606 0.00014 0.00000 -0.02957 -0.02968 -0.04574 D22 2.04512 0.00033 0.00000 -0.04961 -0.04950 1.99561 D23 -1.96479 -0.00249 0.00000 0.02818 0.02829 -1.93650 D24 1.76309 0.00029 0.00000 0.00050 0.00021 1.76330 D25 2.32486 0.00172 0.00000 -0.02480 -0.02494 2.29992 D26 -1.94042 0.00199 0.00000 -0.01683 -0.01712 -1.95754 D27 0.21334 0.00209 0.00000 -0.01291 -0.01342 0.19992 D28 -1.77897 0.00175 0.00000 -0.03914 -0.03909 -1.81806 D29 0.23893 0.00203 0.00000 -0.03117 -0.03126 0.20766 D30 2.39269 0.00212 0.00000 -0.02725 -0.02757 2.36512 D31 -2.91324 0.00153 0.00000 -0.02932 -0.02946 -2.94270 D32 0.68604 -0.00131 0.00000 0.00581 0.00588 0.69192 D33 0.98323 -0.00063 0.00000 -0.00999 -0.01005 0.97318 D34 -1.22926 -0.00171 0.00000 0.01972 0.01974 -1.20952 D35 2.36914 0.00235 0.00000 -0.04851 -0.04864 2.32050 D36 0.20849 -0.00231 0.00000 0.02396 0.02372 0.23221 D37 0.50568 -0.00164 0.00000 0.00815 0.00779 0.51347 D38 -1.70680 -0.00271 0.00000 0.03786 0.03757 -1.66923 D39 1.89159 0.00135 0.00000 -0.03037 -0.03081 1.86079 D40 -1.22125 -0.00295 0.00000 0.03089 0.03091 -1.19034 D41 -0.92406 -0.00228 0.00000 0.01508 0.01498 -0.90908 D42 -3.13654 -0.00335 0.00000 0.04479 0.04476 -3.09178 D43 0.46186 0.00071 0.00000 -0.02344 -0.02361 0.43824 D44 2.45047 -0.00068 0.00000 -0.00470 -0.00467 2.44580 D45 2.74766 0.00000 0.00000 -0.02050 -0.02060 2.72706 D46 0.53517 -0.00107 0.00000 0.00921 0.00918 0.54436 D47 -2.14961 0.00299 0.00000 -0.05902 -0.05919 -2.20881 Item Value Threshold Converged? Maximum Force 0.011211 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.105840 0.001800 NO RMS Displacement 0.030793 0.001200 NO Predicted change in Energy= 6.796182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280443 -0.770571 -0.177599 2 1 0 1.851808 -1.391118 -0.864482 3 6 0 0.287736 -1.366028 0.609167 4 1 0 0.188967 -2.447972 0.667002 5 1 0 -0.069590 -0.884343 1.515661 6 6 0 1.325560 0.611803 -0.349780 7 1 0 1.853452 0.980203 -1.228699 8 6 0 0.469256 1.495791 0.315110 9 1 0 0.302583 1.400640 1.383653 10 1 0 0.423958 2.510878 -0.070367 11 6 0 -1.626927 0.632659 0.040076 12 1 0 -1.970621 0.688191 1.070900 13 1 0 -1.909222 1.466566 -0.592023 14 6 0 -1.406687 -0.648953 -0.473831 15 1 0 -1.018398 -0.749737 -1.483240 16 1 0 -1.910623 -1.528006 -0.084980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087817 0.000000 3 C 1.399657 2.149092 0.000000 4 H 2.172175 2.495481 1.087981 0.000000 5 H 2.168563 3.100593 1.086937 1.797779 0.000000 6 C 1.393786 2.133905 2.430735 3.418759 2.768532 7 H 2.120933 2.399129 3.366603 4.256357 3.834858 8 C 2.457069 3.411325 2.882608 3.969340 2.719691 9 H 2.847434 3.904885 2.873065 3.916416 2.318855 10 H 3.393077 4.230242 3.938365 5.018877 3.779762 11 C 3.235620 4.124985 2.825694 3.630537 2.627537 12 H 3.775733 4.762373 3.087586 3.829161 2.506910 13 H 3.917971 4.731378 3.780617 4.616400 3.654224 14 C 2.706143 3.364700 2.134982 2.661593 2.408591 15 H 2.643823 3.005381 2.542433 2.994207 3.148295 16 H 3.281035 3.844769 2.311030 2.412487 2.523045 6 7 8 9 10 6 C 0.000000 7 H 1.089443 0.000000 8 C 1.398846 2.136627 0.000000 9 H 2.161836 3.066976 1.085641 0.000000 10 H 2.120717 2.393356 1.086759 1.833448 0.000000 11 C 2.978187 3.720700 2.283555 2.473460 2.783169 12 H 3.590121 4.471796 2.678886 2.402676 3.218491 13 H 3.354566 3.847028 2.545762 2.966433 2.608916 14 C 3.011655 3.721892 2.956605 3.251566 3.674041 15 H 2.938139 3.362291 3.238761 3.819449 3.835129 16 H 3.888674 4.665562 3.868753 3.953749 4.665090 11 12 13 14 15 11 C 0.000000 12 H 1.088029 0.000000 13 H 1.083808 1.837103 0.000000 14 C 1.398262 2.119474 2.177598 0.000000 15 H 2.145184 3.081882 2.549477 1.086201 0.000000 16 H 2.182796 2.500238 3.037195 1.085307 1.832184 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 1.292715 -0.759693 -0.159584 2 1 0 1.883071 -1.367188 -0.842060 3 6 0 0.281753 -1.370636 0.591245 4 1 0 0.184342 -2.453621 0.628113 5 1 0 -0.099893 -0.905272 1.496350 6 6 0 1.338637 0.625513 -0.307006 7 1 0 1.887883 1.010004 -1.165716 8 6 0 0.463316 1.496171 0.350670 9 1 0 0.269610 1.382429 1.412817 10 1 0 0.425263 2.517592 -0.018515 11 6 0 -1.622900 0.633344 0.007371 12 1 0 -1.992995 0.670525 1.029847 13 1 0 -1.891095 1.477311 -0.617472 14 6 0 -1.386264 -0.638829 -0.522454 15 1 0 -0.972020 -0.721525 -1.523152 16 1 0 -1.897702 -1.525478 -0.161656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845265 3.6021588 2.3638766 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9864925183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.44D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.002301 -0.007060 -0.025297 Ang= -3.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548533835 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0105 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 0.002772781 0.004081108 0.000577597 2 1 0.000035179 -0.000770584 0.000600463 3 6 -0.011149551 0.002755699 -0.002272955 4 1 0.002854353 -0.000376472 -0.003581342 5 1 0.002163301 0.001351963 -0.001250820 6 6 -0.000817615 -0.001778157 -0.003940659 7 1 0.001480220 0.000575277 0.001133733 8 6 -0.006000224 -0.003135487 -0.001766964 9 1 -0.002540475 -0.001026419 -0.000976006 10 1 -0.000893577 0.001506940 0.003791524 11 6 0.010469199 0.002893523 0.003156007 12 1 -0.004726761 0.003010524 -0.001562810 13 1 0.004281746 0.000030576 -0.001540400 14 6 0.012144910 -0.010292274 0.010229494 15 1 -0.006165565 -0.000960561 -0.002228063 16 1 -0.003907921 0.002134344 -0.000368801 ------------------------------------------------------------------- Cartesian Forces: Max 0.012144910 RMS 0.004316512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006171501 RMS 0.001582377 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02952 0.00491 0.02186 0.02354 0.02360 Eigenvalues --- 0.02509 0.02639 0.03017 0.04170 0.04567 Eigenvalues --- 0.04787 0.05132 0.05482 0.05764 0.05986 Eigenvalues --- 0.07310 0.08065 0.08588 0.09603 0.09752 Eigenvalues --- 0.10474 0.11888 0.13635 0.14473 0.15222 Eigenvalues --- 0.15576 0.16851 0.19239 0.30293 0.32238 Eigenvalues --- 0.34214 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35246 0.35493 0.35494 0.40639 0.43653 Eigenvalues --- 0.46209 0.46905 Eigenvectors required to have negative eigenvalues: R6 R12 D5 R13 D47 1 0.53772 0.43542 0.23317 0.22600 -0.22311 D2 R14 D20 D17 R7 1 0.20898 0.18416 -0.18223 -0.17805 0.17459 RFO step: Lambda0=3.346308245D-03 Lambda=-7.34020098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07633703 RMS(Int)= 0.00433049 Iteration 2 RMS(Cart)= 0.00395692 RMS(Int)= 0.00153198 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00153196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05568 0.00008 0.00000 0.00042 0.00042 2.05609 R2 2.64497 0.00208 0.00000 -0.02225 -0.02258 2.62238 R3 2.63387 -0.00143 0.00000 0.01530 0.01529 2.64916 R4 2.05599 -0.00007 0.00000 -0.00217 -0.00217 2.05382 R5 2.05401 -0.00009 0.00000 -0.00721 -0.00765 2.04637 R6 4.03453 -0.00617 0.00000 0.13679 0.13878 4.17331 R7 4.55158 -0.00186 0.00000 0.05616 0.05569 4.60727 R8 2.05875 -0.00001 0.00000 0.00011 0.00011 2.05886 R9 2.64344 0.00162 0.00000 -0.01706 -0.01663 2.62681 R10 2.05156 -0.00038 0.00000 -0.00095 0.00215 2.05372 R11 2.05368 0.00010 0.00000 0.00021 0.00021 2.05388 R12 4.31529 -0.00439 0.00000 0.10493 0.10401 4.41930 R13 4.67416 -0.00300 0.00000 0.04596 0.04171 4.71587 R14 4.54040 -0.00149 0.00000 0.07870 0.08125 4.62165 R15 2.05608 0.00050 0.00000 -0.00099 -0.00014 2.05594 R16 2.04810 -0.00019 0.00000 -0.00312 -0.00312 2.04498 R17 2.64233 0.00244 0.00000 -0.01511 -0.01560 2.62673 R18 2.05262 -0.00004 0.00000 -0.00140 -0.00140 2.05122 R19 2.05093 -0.00005 0.00000 -0.00339 -0.00339 2.04754 A1 2.07690 -0.00074 0.00000 -0.01045 -0.00933 2.06758 A2 2.06097 0.00089 0.00000 0.01295 0.01384 2.07481 A3 2.11104 -0.00014 0.00000 0.00131 -0.00099 2.11006 A4 2.11453 -0.00117 0.00000 -0.00822 -0.00776 2.10677 A5 2.10997 -0.00142 0.00000 -0.01413 -0.01459 2.09538 A6 1.70607 0.00113 0.00000 0.00387 0.00457 1.71065 A7 1.94606 0.00122 0.00000 0.04070 0.04007 1.98613 A8 1.86390 -0.00038 0.00000 -0.00839 -0.00818 1.85572 A9 2.03838 0.00060 0.00000 0.01254 0.01271 2.05109 A10 2.15105 -0.00080 0.00000 -0.00566 -0.00699 2.14406 A11 2.05600 0.00037 0.00000 0.00138 0.00177 2.05777 A12 2.10183 -0.00014 0.00000 0.00827 0.00804 2.10986 A13 2.03441 0.00057 0.00000 0.02561 0.02470 2.05911 A14 1.83985 -0.00039 0.00000 -0.03276 -0.03298 1.80687 A15 2.00930 -0.00088 0.00000 -0.00153 -0.00139 2.00790 A16 1.84634 0.00052 0.00000 -0.00291 -0.00195 1.84439 A17 1.61393 -0.00061 0.00000 0.01143 0.00733 1.62126 A18 1.72801 0.00064 0.00000 -0.00175 -0.00374 1.72427 A19 1.58931 -0.00180 0.00000 -0.06417 -0.06138 1.52793 A20 1.81948 0.00219 0.00000 0.03509 0.03205 1.85153 A21 1.85573 -0.00096 0.00000 -0.00261 -0.00453 1.85120 A22 1.94052 0.00145 0.00000 -0.02837 -0.03147 1.90905 A23 2.01641 0.00002 0.00000 0.00901 0.00783 2.02424 A24 2.03169 -0.00040 0.00000 0.01948 0.01993 2.05161 A25 2.13165 -0.00013 0.00000 -0.01480 -0.01390 2.11775 A26 1.81978 -0.00162 0.00000 0.00879 0.00575 1.82553 A27 1.72797 0.00125 0.00000 -0.01702 -0.01517 1.71281 A28 1.48542 0.00309 0.00000 0.01054 0.01131 1.49673 A29 1.44389 -0.00155 0.00000 0.02943 0.02735 1.47124 A30 2.16529 0.00142 0.00000 -0.01388 -0.01323 2.15206 A31 1.45319 0.00237 0.00000 -0.02095 -0.01990 1.43329 A32 2.07476 -0.00027 0.00000 0.00462 0.00426 2.07902 A33 2.13835 -0.00094 0.00000 -0.01588 -0.01511 2.12324 A34 2.00842 0.00028 0.00000 0.01013 0.01005 2.01847 D1 0.17679 0.00055 0.00000 0.00692 0.00719 0.18398 D2 2.78439 -0.00210 0.00000 0.05908 0.05887 2.84327 D3 -1.83076 0.00071 0.00000 0.01809 0.01736 -1.81340 D4 3.03482 0.00073 0.00000 0.02434 0.02395 3.05877 D5 -0.64077 -0.00192 0.00000 0.07650 0.07564 -0.56513 D6 1.02726 0.00089 0.00000 0.03551 0.03413 1.06139 D7 0.10500 -0.00037 0.00000 -0.01892 -0.01873 0.08626 D8 2.94789 0.00038 0.00000 0.01340 0.01232 2.96020 D9 -2.75554 -0.00029 0.00000 -0.03251 -0.03190 -2.78745 D10 0.08735 0.00046 0.00000 -0.00019 -0.00085 0.08650 D11 -1.46138 0.00152 0.00000 0.07448 0.07629 -1.38509 D12 0.68554 0.00115 0.00000 0.07572 0.07678 0.76233 D13 2.68657 0.00182 0.00000 0.08777 0.08868 2.77525 D14 2.62435 0.00244 0.00000 0.08506 0.08593 2.71028 D15 -1.51191 0.00207 0.00000 0.08629 0.08642 -1.42549 D16 0.48911 0.00274 0.00000 0.09834 0.09831 0.58743 D17 0.82163 0.00065 0.00000 -0.12661 -0.12684 0.69479 D18 -2.88582 -0.00046 0.00000 -0.06637 -0.06363 -2.94945 D19 -0.84447 0.00024 0.00000 -0.07855 -0.07584 -0.92031 D20 -2.62147 0.00144 0.00000 -0.09221 -0.09394 -2.71541 D21 -0.04574 0.00033 0.00000 -0.03197 -0.03073 -0.07647 D22 1.99561 0.00103 0.00000 -0.04415 -0.04294 1.95267 D23 -1.93650 -0.00073 0.00000 -0.02055 -0.01636 -1.95286 D24 1.76330 -0.00007 0.00000 -0.08821 -0.08573 1.67757 D25 2.29992 0.00182 0.00000 0.16671 0.16784 2.46776 D26 -1.95754 0.00157 0.00000 0.16380 0.16522 -1.79231 D27 0.19992 0.00128 0.00000 0.13462 0.13646 0.33639 D28 -1.81806 0.00255 0.00000 0.17770 0.17832 -1.63974 D29 0.20766 0.00230 0.00000 0.17479 0.17570 0.38337 D30 2.36512 0.00201 0.00000 0.14561 0.14694 2.51207 D31 -2.94270 0.00184 0.00000 0.17287 0.17244 -2.77026 D32 0.69192 -0.00096 0.00000 -0.12495 -0.12638 0.56553 D33 0.97318 -0.00061 0.00000 -0.10993 -0.11159 0.86159 D34 -1.20952 -0.00129 0.00000 -0.11202 -0.11351 -1.32304 D35 2.32050 0.00148 0.00000 -0.11096 -0.11341 2.20709 D36 0.23221 -0.00170 0.00000 -0.13733 -0.13458 0.09763 D37 0.51347 -0.00135 0.00000 -0.12231 -0.11979 0.39368 D38 -1.66923 -0.00203 0.00000 -0.12440 -0.12171 -1.79095 D39 1.86079 0.00073 0.00000 -0.12335 -0.12161 1.73918 D40 -1.19034 -0.00287 0.00000 -0.15234 -0.15109 -1.34142 D41 -0.90908 -0.00252 0.00000 -0.13732 -0.13629 -1.04537 D42 -3.09178 -0.00320 0.00000 -0.13941 -0.13822 3.05319 D43 0.43824 -0.00043 0.00000 -0.13836 -0.13811 0.30013 D44 2.44580 -0.00173 0.00000 -0.18592 -0.18579 2.26001 D45 2.72706 -0.00138 0.00000 -0.17090 -0.17099 2.55607 D46 0.54436 -0.00206 0.00000 -0.17299 -0.17292 0.37144 D47 -2.20881 0.00070 0.00000 -0.17193 -0.17281 -2.38162 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.259390 0.001800 NO RMS Displacement 0.076393 0.001200 NO Predicted change in Energy=-3.864461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289780 -0.760902 -0.204477 2 1 0 1.835175 -1.378421 -0.915138 3 6 0 0.344106 -1.367878 0.609775 4 1 0 0.270603 -2.450916 0.662977 5 1 0 -0.011464 -0.861615 1.498550 6 6 0 1.324199 0.632712 -0.352489 7 1 0 1.833229 1.033488 -1.228432 8 6 0 0.498970 1.488048 0.368364 9 1 0 0.284820 1.303675 1.417764 10 1 0 0.458249 2.531476 0.066897 11 6 0 -1.643916 0.634748 -0.017571 12 1 0 -2.063640 0.784049 0.974995 13 1 0 -1.789217 1.444633 -0.720448 14 6 0 -1.465139 -0.674213 -0.449745 15 1 0 -1.126667 -0.853575 -1.465366 16 1 0 -1.967394 -1.505304 0.030912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088037 0.000000 3 C 1.387705 2.132782 0.000000 4 H 2.155770 2.467504 1.086832 0.000000 5 H 2.145618 3.082702 1.082891 1.817587 0.000000 6 C 1.401875 2.149960 2.426705 3.413209 2.728251 7 H 2.136272 2.432173 3.370913 4.261490 3.798781 8 C 2.451797 3.413132 2.870292 3.956563 2.656836 9 H 2.811421 3.878102 2.791695 3.829734 2.186959 10 H 3.406588 4.260001 3.938618 5.021429 3.712590 11 C 3.254128 4.118561 2.890727 3.694570 2.683770 12 H 3.876010 4.842483 3.249833 4.001381 2.682116 13 H 3.822412 4.598234 3.772370 4.618660 3.661029 14 C 2.767174 3.406548 2.208421 2.721695 2.438062 15 H 2.727205 3.057895 2.594974 3.005612 3.166787 16 H 3.349437 3.920540 2.386839 2.510442 2.528628 6 7 8 9 10 6 C 0.000000 7 H 1.089499 0.000000 8 C 1.390048 2.129937 0.000000 9 H 2.159699 3.077812 1.086782 0.000000 10 H 2.128628 2.410895 1.086868 1.833689 0.000000 11 C 2.986952 3.703473 2.338595 2.495531 2.832633 12 H 3.641781 4.483625 2.725909 2.445674 3.199698 13 H 3.238513 3.680924 2.534402 2.982189 2.617679 14 C 3.081869 3.794974 3.033546 3.234500 3.773961 15 H 3.074782 3.518256 3.389463 3.867618 4.039599 16 H 3.943690 4.740901 3.893196 3.858263 4.709631 11 12 13 14 15 11 C 0.000000 12 H 1.087955 0.000000 13 H 1.082156 1.840164 0.000000 14 C 1.390005 2.124763 2.160512 0.000000 15 H 2.139804 3.084655 2.505122 1.085458 0.000000 16 H 2.164904 2.478244 3.049330 1.083514 1.835870 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 1.270280 -0.795360 -0.203139 2 1 0 1.800309 -1.424575 -0.915166 3 6 0 0.300161 -1.377895 0.600134 4 1 0 0.191554 -2.458387 0.644229 5 1 0 -0.044913 -0.867363 1.490602 6 6 0 1.350435 0.597532 -0.339818 7 1 0 1.877935 0.988506 -1.209238 8 6 0 0.548292 1.473358 0.382491 9 1 0 0.321303 1.287835 1.428985 10 1 0 0.543129 2.519862 0.089091 11 6 0 -1.618261 0.692459 -0.024044 12 1 0 -2.039616 0.847483 0.966952 13 1 0 -1.732759 1.512027 -0.721368 14 6 0 -1.478728 -0.618184 -0.465473 15 1 0 -1.139392 -0.800460 -1.480286 16 1 0 -2.010628 -1.436390 0.005297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576369 3.4929878 2.3160138 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7791789990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.002855 -0.010268 0.015633 Ang= 2.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552531989 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331473 -0.000455441 0.000892849 2 1 0.000575980 0.000753879 -0.000139158 3 6 -0.000703278 -0.000592435 -0.001179098 4 1 0.000812706 -0.000250569 -0.001772334 5 1 -0.000859143 -0.000295323 0.000265221 6 6 -0.002338550 0.003738983 -0.000904956 7 1 0.000897638 -0.000166594 0.000789783 8 6 0.002748126 -0.002132493 -0.001449465 9 1 -0.002620146 -0.000940184 -0.002584687 10 1 -0.000944622 0.000333280 0.002255931 11 6 0.000590057 -0.004230094 -0.000350372 12 1 -0.001792760 0.002770093 -0.001564747 13 1 0.003789211 0.000816376 -0.000478936 14 6 0.004219715 0.002111839 0.005949978 15 1 -0.003889064 -0.001493527 -0.000827985 16 1 -0.000817344 0.000032208 0.001097976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949978 RMS 0.001989640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002591033 RMS 0.000906540 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02820 0.00362 0.02071 0.02234 0.02352 Eigenvalues --- 0.02505 0.02617 0.02743 0.03897 0.04491 Eigenvalues --- 0.04503 0.04750 0.05263 0.05717 0.06060 Eigenvalues --- 0.07206 0.08052 0.08671 0.09554 0.09696 Eigenvalues --- 0.10479 0.11697 0.13635 0.14403 0.15329 Eigenvalues --- 0.15618 0.16504 0.18732 0.30266 0.32343 Eigenvalues --- 0.34119 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35245 0.35493 0.35494 0.40652 0.43693 Eigenvalues --- 0.46218 0.46870 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D47 R13 1 -0.54864 -0.44718 -0.23864 0.22090 -0.21449 D2 D17 D20 R14 R7 1 -0.21384 0.18510 0.18178 -0.17397 -0.15962 RFO step: Lambda0=2.292680784D-05 Lambda=-4.69255363D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07387518 RMS(Int)= 0.00397634 Iteration 2 RMS(Cart)= 0.00387095 RMS(Int)= 0.00146757 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00146756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05609 -0.00005 0.00000 -0.00010 -0.00010 2.05600 R2 2.62238 0.00113 0.00000 0.00040 0.00158 2.62396 R3 2.64916 0.00118 0.00000 0.00524 0.00620 2.65536 R4 2.05382 0.00011 0.00000 -0.00028 -0.00028 2.05353 R5 2.04637 0.00094 0.00000 0.00266 0.00343 2.04980 R6 4.17331 -0.00030 0.00000 0.02442 0.02513 4.19844 R7 4.60727 -0.00105 0.00000 -0.02778 -0.02857 4.57870 R8 2.05886 -0.00027 0.00000 -0.00130 -0.00130 2.05756 R9 2.62681 -0.00259 0.00000 -0.00959 -0.00973 2.61708 R10 2.05372 -0.00124 0.00000 -0.00348 -0.00156 2.05216 R11 2.05388 -0.00027 0.00000 -0.00090 -0.00090 2.05298 R12 4.41930 0.00043 0.00000 -0.01761 -0.01838 4.40093 R13 4.71587 -0.00185 0.00000 -0.04702 -0.05061 4.66526 R14 4.62165 -0.00102 0.00000 -0.02893 -0.02673 4.59493 R15 2.05594 -0.00044 0.00000 -0.00291 -0.00207 2.05387 R16 2.04498 0.00041 0.00000 0.00071 0.00071 2.04569 R17 2.62673 -0.00208 0.00000 -0.00538 -0.00609 2.62064 R18 2.05122 -0.00019 0.00000 -0.00205 -0.00205 2.04917 R19 2.04754 0.00084 0.00000 0.00284 0.00284 2.05038 A1 2.06758 0.00103 0.00000 0.00477 0.00482 2.07240 A2 2.07481 -0.00106 0.00000 -0.00906 -0.00945 2.06535 A3 2.11006 0.00005 0.00000 0.00643 0.00655 2.11661 A4 2.10677 -0.00005 0.00000 -0.00607 -0.00600 2.10077 A5 2.09538 0.00072 0.00000 0.00140 0.00249 2.09787 A6 1.71065 0.00069 0.00000 0.02371 0.02278 1.73343 A7 1.98613 -0.00067 0.00000 0.00947 0.00846 1.99459 A8 1.85572 -0.00005 0.00000 -0.00852 -0.00715 1.84857 A9 2.05109 -0.00027 0.00000 0.00366 0.00384 2.05493 A10 2.14406 0.00005 0.00000 -0.00144 -0.00256 2.14149 A11 2.05777 0.00029 0.00000 0.00460 0.00490 2.06267 A12 2.10986 0.00032 0.00000 -0.00055 0.00010 2.10996 A13 2.05911 0.00011 0.00000 0.01698 0.01730 2.07641 A14 1.80687 0.00041 0.00000 -0.00696 -0.00765 1.79922 A15 2.00790 -0.00034 0.00000 -0.00503 -0.00552 2.00239 A16 1.84439 0.00028 0.00000 -0.00385 -0.00316 1.84122 A17 1.62126 0.00092 0.00000 -0.00884 -0.01258 1.60868 A18 1.72427 0.00003 0.00000 -0.01527 -0.01739 1.70688 A19 1.52793 -0.00117 0.00000 -0.02777 -0.02451 1.50342 A20 1.85153 0.00080 0.00000 0.03116 0.02809 1.87962 A21 1.85120 -0.00101 0.00000 0.02231 0.02222 1.87342 A22 1.90905 0.00038 0.00000 -0.03047 -0.03356 1.87550 A23 2.02424 -0.00046 0.00000 -0.00531 -0.00630 2.01794 A24 2.05161 0.00021 0.00000 0.01827 0.01987 2.07148 A25 2.11775 0.00036 0.00000 -0.00967 -0.00965 2.10810 A26 1.82553 0.00033 0.00000 0.03454 0.02982 1.85535 A27 1.71281 -0.00007 0.00000 -0.02511 -0.02256 1.69025 A28 1.49673 0.00085 0.00000 0.03342 0.03545 1.53218 A29 1.47124 0.00080 0.00000 0.06556 0.06375 1.53499 A30 2.15206 0.00060 0.00000 -0.00268 -0.00429 2.14776 A31 1.43329 -0.00020 0.00000 -0.02776 -0.02583 1.40746 A32 2.07902 -0.00029 0.00000 0.00379 0.00383 2.08284 A33 2.12324 0.00025 0.00000 -0.01629 -0.01690 2.10634 A34 2.01847 -0.00038 0.00000 -0.00450 -0.00475 2.01371 D1 0.18398 -0.00009 0.00000 -0.01270 -0.01295 0.17103 D2 2.84327 -0.00028 0.00000 0.00128 0.00125 2.84452 D3 -1.81340 -0.00050 0.00000 -0.01656 -0.01782 -1.83122 D4 3.05877 -0.00019 0.00000 -0.00501 -0.00606 3.05271 D5 -0.56513 -0.00038 0.00000 0.00897 0.00815 -0.55698 D6 1.06139 -0.00060 0.00000 -0.00888 -0.01093 1.05046 D7 0.08626 -0.00033 0.00000 -0.02898 -0.02913 0.05713 D8 2.96020 0.00001 0.00000 0.00130 -0.00006 2.96014 D9 -2.78745 -0.00054 0.00000 -0.03878 -0.03812 -2.82557 D10 0.08650 -0.00020 0.00000 -0.00850 -0.00906 0.07744 D11 -1.38509 0.00194 0.00000 0.12567 0.12675 -1.25834 D12 0.76233 0.00172 0.00000 0.13141 0.13161 0.89393 D13 2.77525 0.00143 0.00000 0.13133 0.13103 2.90628 D14 2.71028 0.00170 0.00000 0.12477 0.12569 2.83596 D15 -1.42549 0.00148 0.00000 0.13050 0.13055 -1.29495 D16 0.58743 0.00119 0.00000 0.13042 0.12997 0.71740 D17 0.69479 -0.00013 0.00000 -0.05749 -0.05755 0.63724 D18 -2.94945 -0.00005 0.00000 -0.03369 -0.03183 -2.98128 D19 -0.92031 0.00065 0.00000 -0.03446 -0.03213 -0.95244 D20 -2.71541 0.00012 0.00000 -0.02724 -0.02852 -2.74394 D21 -0.07647 0.00020 0.00000 -0.00344 -0.00280 -0.07927 D22 1.95267 0.00090 0.00000 -0.00421 -0.00311 1.94957 D23 -1.95286 -0.00048 0.00000 -0.05020 -0.04659 -1.99944 D24 1.67757 -0.00068 0.00000 -0.07926 -0.07741 1.60016 D25 2.46776 0.00141 0.00000 0.15522 0.15487 2.62263 D26 -1.79231 0.00076 0.00000 0.14524 0.14503 -1.64728 D27 0.33639 0.00088 0.00000 0.13043 0.13039 0.46678 D28 -1.63974 0.00188 0.00000 0.16929 0.16928 -1.47046 D29 0.38337 0.00123 0.00000 0.15930 0.15944 0.54281 D30 2.51207 0.00134 0.00000 0.14449 0.14480 2.65687 D31 -2.77026 0.00128 0.00000 0.16436 0.16364 -2.60662 D32 0.56553 -0.00101 0.00000 -0.13079 -0.13272 0.43281 D33 0.86159 0.00009 0.00000 -0.08685 -0.08960 0.77199 D34 -1.32304 -0.00102 0.00000 -0.12479 -0.12680 -1.44983 D35 2.20709 0.00031 0.00000 -0.07322 -0.07634 2.13075 D36 0.09763 -0.00101 0.00000 -0.14261 -0.14038 -0.04275 D37 0.39368 0.00009 0.00000 -0.09867 -0.09726 0.29642 D38 -1.79095 -0.00102 0.00000 -0.13661 -0.13446 -1.92540 D39 1.73918 0.00031 0.00000 -0.08504 -0.08400 1.65518 D40 -1.34142 -0.00167 0.00000 -0.14130 -0.14018 -1.48160 D41 -1.04537 -0.00057 0.00000 -0.09736 -0.09706 -1.14242 D42 3.05319 -0.00168 0.00000 -0.13529 -0.13425 2.91893 D43 0.30013 -0.00035 0.00000 -0.08372 -0.08380 0.21633 D44 2.26001 -0.00180 0.00000 -0.14816 -0.14838 2.11163 D45 2.55607 -0.00069 0.00000 -0.10422 -0.10526 2.45081 D46 0.37144 -0.00181 0.00000 -0.14216 -0.14245 0.22899 D47 -2.38162 -0.00047 0.00000 -0.09058 -0.09200 -2.47362 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.269258 0.001800 NO RMS Displacement 0.073683 0.001200 NO Predicted change in Energy=-3.537567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302199 -0.744759 -0.228065 2 1 0 1.853143 -1.331796 -0.959887 3 6 0 0.375758 -1.387264 0.582453 4 1 0 0.318757 -2.472336 0.598238 5 1 0 0.017978 -0.908579 1.487682 6 6 0 1.322806 0.655436 -0.344197 7 1 0 1.846680 1.085630 -1.196254 8 6 0 0.494417 1.480033 0.398606 9 1 0 0.244819 1.238776 1.427585 10 1 0 0.451081 2.538235 0.156584 11 6 0 -1.630873 0.648255 -0.064994 12 1 0 -2.101227 0.911140 0.878896 13 1 0 -1.678291 1.404415 -0.838198 14 6 0 -1.496701 -0.692940 -0.391119 15 1 0 -1.225610 -0.968849 -1.404159 16 1 0 -2.023241 -1.455394 0.173397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087986 0.000000 3 C 1.388540 2.136482 0.000000 4 H 2.152778 2.466359 1.086683 0.000000 5 H 2.149384 3.088291 1.084705 1.823983 0.000000 6 C 1.405154 2.146956 2.434790 3.417492 2.739434 7 H 2.141069 2.428963 3.382694 4.267771 3.811107 8 C 2.448455 3.405587 2.875634 3.961304 2.668061 9 H 2.791710 3.859349 2.761789 3.803371 2.160140 10 H 3.413270 4.264906 3.949251 5.031738 3.720206 11 C 3.251153 4.106069 2.930716 3.738853 2.748317 12 H 3.943434 4.903971 3.392049 4.169293 2.858851 13 H 3.724853 4.469081 3.745776 4.591378 3.692830 14 C 2.804124 3.457324 2.221718 2.727813 2.422942 15 H 2.797004 3.131746 2.585746 2.941962 3.148475 16 H 3.424138 4.040540 2.434577 2.588362 2.488559 6 7 8 9 10 6 C 0.000000 7 H 1.088813 0.000000 8 C 1.384899 2.127850 0.000000 9 H 2.154427 3.077977 1.085957 0.000000 10 H 2.134390 2.426505 1.086390 1.829367 0.000000 11 C 2.966855 3.682991 2.328870 2.468751 2.820577 12 H 3.644907 4.463481 2.700312 2.431530 3.111824 13 H 3.132346 3.557421 2.501212 2.976502 2.609475 14 C 3.125690 3.871660 3.051233 3.173658 3.812390 15 H 3.202538 3.701767 3.493634 3.880020 4.188897 16 H 3.989929 4.827943 3.873764 3.738400 4.698044 11 12 13 14 15 11 C 0.000000 12 H 1.086862 0.000000 13 H 1.082531 1.835922 0.000000 14 C 1.386781 2.133415 2.152151 0.000000 15 H 2.138371 3.084381 2.481455 1.084374 0.000000 16 H 2.153165 2.470687 3.053002 1.085015 1.833473 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 1.271085 -0.796561 -0.226035 2 1 0 1.799177 -1.404092 -0.957977 3 6 0 0.312706 -1.400977 0.576608 4 1 0 0.207357 -2.482494 0.586718 5 1 0 -0.028152 -0.911117 1.482388 6 6 0 1.354637 0.601860 -0.335109 7 1 0 1.901618 1.012314 -1.182370 8 6 0 0.559901 1.459023 0.407596 9 1 0 0.294406 1.224258 1.434095 10 1 0 0.565005 2.519239 0.170615 11 6 0 -1.597857 0.724975 -0.070826 12 1 0 -2.060989 1.004085 0.871976 13 1 0 -1.607491 1.486150 -0.840496 14 6 0 -1.521835 -0.619306 -0.402925 15 1 0 -1.257983 -0.902222 -1.415944 16 1 0 -2.084765 -1.360206 0.155140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3459808 3.4756794 2.2882925 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3774167118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000398 -0.002155 0.004729 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556244622 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604710 -0.000331310 0.001669344 2 1 0.000173225 0.000032222 0.000100426 3 6 0.001221984 0.001370218 -0.001452983 4 1 0.000229728 -0.000051350 -0.001102017 5 1 0.000257479 -0.001140480 -0.000622630 6 6 -0.000722733 0.001380549 -0.000072117 7 1 0.000489013 -0.000230380 0.000174494 8 6 0.001515185 -0.001046993 0.000964186 9 1 -0.001566474 -0.000696295 -0.002040217 10 1 -0.000717217 0.000177309 0.000977753 11 6 -0.000879677 -0.001175892 -0.002174981 12 1 -0.000014891 0.001537106 -0.000527521 13 1 0.001794002 0.000145066 -0.000060924 14 6 0.001097515 0.000942091 0.003586491 15 1 -0.001808104 -0.001036338 -0.000297178 16 1 0.000535673 0.000124478 0.000877875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586491 RMS 0.001145016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881150 RMS 0.000538324 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02821 0.00318 0.02044 0.02221 0.02345 Eigenvalues --- 0.02486 0.02583 0.02745 0.03849 0.04453 Eigenvalues --- 0.04501 0.04728 0.05313 0.05776 0.06050 Eigenvalues --- 0.07072 0.08056 0.08708 0.09646 0.09800 Eigenvalues --- 0.10628 0.11671 0.13811 0.14737 0.15432 Eigenvalues --- 0.15668 0.16672 0.18573 0.30198 0.32109 Eigenvalues --- 0.33969 0.34917 0.34918 0.35123 0.35124 Eigenvalues --- 0.35245 0.35493 0.35494 0.40661 0.43856 Eigenvalues --- 0.46215 0.46796 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D47 R13 1 -0.55077 -0.45044 -0.24012 0.21629 -0.21460 D2 D17 D20 R14 R7 1 -0.21441 0.18577 0.18222 -0.17467 -0.16004 RFO step: Lambda0=2.775302218D-07 Lambda=-2.65226480D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06891166 RMS(Int)= 0.00341265 Iteration 2 RMS(Cart)= 0.00335689 RMS(Int)= 0.00132184 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00132183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 0.00000 0.00000 -0.00001 -0.00001 2.05598 R2 2.62396 -0.00188 0.00000 -0.00791 -0.00682 2.61714 R3 2.65536 0.00012 0.00000 0.00189 0.00281 2.65817 R4 2.05353 0.00002 0.00000 -0.00026 -0.00026 2.05327 R5 2.04980 -0.00055 0.00000 -0.00270 -0.00167 2.04813 R6 4.19844 -0.00007 0.00000 0.00822 0.00861 4.20705 R7 4.57870 -0.00050 0.00000 -0.01059 -0.01129 4.56740 R8 2.05756 0.00001 0.00000 -0.00031 -0.00031 2.05725 R9 2.61708 -0.00101 0.00000 -0.00533 -0.00542 2.61166 R10 2.05216 -0.00139 0.00000 -0.00436 -0.00283 2.04933 R11 2.05298 -0.00001 0.00000 -0.00011 -0.00011 2.05287 R12 4.40093 0.00057 0.00000 -0.02727 -0.02801 4.37292 R13 4.66526 -0.00087 0.00000 -0.04983 -0.05279 4.61247 R14 4.59493 -0.00079 0.00000 -0.06209 -0.06017 4.53476 R15 2.05387 -0.00012 0.00000 -0.00147 -0.00075 2.05312 R16 2.04569 0.00006 0.00000 0.00008 0.00008 2.04577 R17 2.62064 -0.00059 0.00000 -0.00223 -0.00301 2.61763 R18 2.04917 0.00009 0.00000 -0.00078 -0.00078 2.04839 R19 2.05038 0.00011 0.00000 0.00093 0.00093 2.05131 A1 2.07240 -0.00004 0.00000 -0.00026 -0.00020 2.07220 A2 2.06535 -0.00037 0.00000 -0.00578 -0.00606 2.05929 A3 2.11661 0.00043 0.00000 0.00818 0.00820 2.12481 A4 2.10077 -0.00006 0.00000 -0.00556 -0.00540 2.09537 A5 2.09787 0.00064 0.00000 0.00400 0.00517 2.10304 A6 1.73343 0.00053 0.00000 0.02343 0.02231 1.75574 A7 1.99459 -0.00063 0.00000 0.00037 -0.00071 1.99389 A8 1.84857 -0.00028 0.00000 -0.01250 -0.01117 1.83739 A9 2.05493 -0.00025 0.00000 -0.00089 -0.00054 2.05439 A10 2.14149 -0.00011 0.00000 -0.00230 -0.00337 2.13813 A11 2.06267 0.00036 0.00000 0.00510 0.00557 2.06824 A12 2.10996 0.00000 0.00000 -0.00109 -0.00021 2.10976 A13 2.07641 0.00015 0.00000 0.01174 0.01214 2.08855 A14 1.79922 0.00017 0.00000 -0.00371 -0.00437 1.79484 A15 2.00239 -0.00004 0.00000 -0.00026 -0.00120 2.00118 A16 1.84122 0.00001 0.00000 -0.00865 -0.00806 1.83317 A17 1.60868 0.00060 0.00000 -0.01654 -0.01929 1.58940 A18 1.70688 -0.00038 0.00000 -0.03620 -0.03725 1.66963 A19 1.50342 -0.00003 0.00000 -0.00164 0.00124 1.50466 A20 1.87962 -0.00005 0.00000 0.01973 0.01653 1.89615 A21 1.87342 -0.00014 0.00000 0.03496 0.03517 1.90859 A22 1.87550 -0.00030 0.00000 -0.03946 -0.04194 1.83356 A23 2.01794 -0.00030 0.00000 -0.00536 -0.00608 2.01186 A24 2.07148 0.00024 0.00000 0.01255 0.01412 2.08560 A25 2.10810 0.00024 0.00000 -0.00068 -0.00108 2.10701 A26 1.85535 0.00031 0.00000 0.03132 0.02674 1.88210 A27 1.69025 -0.00022 0.00000 -0.02647 -0.02372 1.66653 A28 1.53218 0.00018 0.00000 0.02492 0.02633 1.55851 A29 1.53499 0.00092 0.00000 0.07148 0.06964 1.60463 A30 2.14776 -0.00018 0.00000 -0.01536 -0.01719 2.13057 A31 1.40746 -0.00039 0.00000 -0.03460 -0.03262 1.37485 A32 2.08284 -0.00014 0.00000 0.00380 0.00381 2.08665 A33 2.10634 0.00031 0.00000 -0.01100 -0.01107 2.09527 A34 2.01371 -0.00030 0.00000 -0.00634 -0.00646 2.00725 D1 0.17103 -0.00020 0.00000 -0.01849 -0.01874 0.15229 D2 2.84452 -0.00049 0.00000 -0.02133 -0.02122 2.82331 D3 -1.83122 -0.00020 0.00000 -0.01733 -0.01844 -1.84966 D4 3.05271 -0.00014 0.00000 -0.00993 -0.01091 3.04180 D5 -0.55698 -0.00043 0.00000 -0.01276 -0.01338 -0.57036 D6 1.05046 -0.00014 0.00000 -0.00876 -0.01060 1.03986 D7 0.05713 -0.00026 0.00000 -0.02364 -0.02374 0.03340 D8 2.96014 -0.00023 0.00000 -0.01361 -0.01475 2.94539 D9 -2.82557 -0.00036 0.00000 -0.03295 -0.03234 -2.85791 D10 0.07744 -0.00033 0.00000 -0.02293 -0.02335 0.05409 D11 -1.25834 0.00111 0.00000 0.12845 0.12933 -1.12901 D12 0.89393 0.00097 0.00000 0.13178 0.13197 1.02591 D13 2.90628 0.00069 0.00000 0.12788 0.12776 3.03404 D14 2.83596 0.00104 0.00000 0.12878 0.12956 2.96553 D15 -1.29495 0.00090 0.00000 0.13211 0.13221 -1.16274 D16 0.71740 0.00062 0.00000 0.12821 0.12800 0.84539 D17 0.63724 -0.00011 0.00000 -0.03495 -0.03489 0.60235 D18 -2.98128 0.00013 0.00000 -0.01035 -0.00881 -2.99009 D19 -0.95244 0.00034 0.00000 -0.01772 -0.01577 -0.96821 D20 -2.74394 -0.00016 0.00000 -0.02566 -0.02664 -2.77058 D21 -0.07927 0.00008 0.00000 -0.00106 -0.00056 -0.07983 D22 1.94957 0.00029 0.00000 -0.00844 -0.00752 1.94205 D23 -1.99944 -0.00024 0.00000 -0.04515 -0.04203 -2.04147 D24 1.60016 -0.00052 0.00000 -0.07188 -0.07032 1.52983 D25 2.62263 0.00060 0.00000 0.13048 0.12989 2.75253 D26 -1.64728 0.00030 0.00000 0.12523 0.12457 -1.52271 D27 0.46678 0.00054 0.00000 0.12621 0.12584 0.59261 D28 -1.47046 0.00086 0.00000 0.13786 0.13770 -1.33276 D29 0.54281 0.00056 0.00000 0.13260 0.13238 0.67519 D30 2.65687 0.00079 0.00000 0.13359 0.13365 2.79051 D31 -2.60662 0.00075 0.00000 0.14292 0.14257 -2.46404 D32 0.43281 -0.00103 0.00000 -0.13572 -0.13711 0.29571 D33 0.77199 -0.00055 0.00000 -0.09458 -0.09725 0.67474 D34 -1.44983 -0.00090 0.00000 -0.12602 -0.12774 -1.57757 D35 2.13075 -0.00050 0.00000 -0.08947 -0.09216 2.03859 D36 -0.04275 -0.00073 0.00000 -0.13739 -0.13517 -0.17793 D37 0.29642 -0.00024 0.00000 -0.09625 -0.09532 0.20111 D38 -1.92540 -0.00060 0.00000 -0.12769 -0.12581 -2.05121 D39 1.65518 -0.00019 0.00000 -0.09114 -0.09023 1.56495 D40 -1.48160 -0.00064 0.00000 -0.11057 -0.10918 -1.59078 D41 -1.14242 -0.00016 0.00000 -0.06943 -0.06932 -1.21175 D42 2.91893 -0.00051 0.00000 -0.10087 -0.09981 2.81912 D43 0.21633 -0.00011 0.00000 -0.06432 -0.06423 0.15210 D44 2.11163 -0.00101 0.00000 -0.12548 -0.12550 1.98614 D45 2.45081 -0.00053 0.00000 -0.08434 -0.08564 2.36517 D46 0.22899 -0.00088 0.00000 -0.11578 -0.11613 0.11285 D47 -2.47362 -0.00048 0.00000 -0.07923 -0.08055 -2.55417 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.257974 0.001800 NO RMS Displacement 0.068679 0.001200 NO Predicted change in Energy=-1.897488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308347 -0.728518 -0.247336 2 1 0 1.861318 -1.288805 -0.998335 3 6 0 0.399281 -1.402821 0.550751 4 1 0 0.349355 -2.487824 0.521507 5 1 0 0.054204 -0.966385 1.480866 6 6 0 1.324154 0.675777 -0.327037 7 1 0 1.863853 1.129656 -1.156421 8 6 0 0.482879 1.471955 0.426866 9 1 0 0.197310 1.183992 1.432639 10 1 0 0.432464 2.538993 0.229353 11 6 0 -1.615434 0.661280 -0.116007 12 1 0 -2.106959 1.026525 0.781434 13 1 0 -1.590787 1.356932 -0.945118 14 6 0 -1.520100 -0.703307 -0.334094 15 1 0 -1.314475 -1.072159 -1.332411 16 1 0 -2.053713 -1.395288 0.309911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087979 0.000000 3 C 1.384929 2.133124 0.000000 4 H 2.146146 2.456339 1.086544 0.000000 5 H 2.148520 3.084810 1.083822 1.822706 0.000000 6 C 1.406643 2.144474 2.438539 3.417401 2.752813 7 H 2.141923 2.423624 3.387159 4.265596 3.824069 8 C 2.445000 3.398984 2.878659 3.963160 2.690759 9 H 2.777483 3.846204 2.740460 3.786226 2.155673 10 H 3.416288 4.266249 3.955034 5.035985 3.741262 11 C 3.239951 4.082786 2.960432 3.766122 2.826126 12 H 3.975281 4.927023 3.498025 4.295543 3.021841 13 H 3.638815 4.349688 3.716750 4.549427 3.740213 14 C 2.829890 3.495428 2.226274 2.722392 2.416966 15 H 2.859138 3.200657 2.567605 2.865214 3.130335 16 H 3.472543 4.129203 2.464801 2.648234 2.449165 6 7 8 9 10 6 C 0.000000 7 H 1.088650 0.000000 8 C 1.382032 2.128628 0.000000 9 H 2.150469 3.079537 1.084459 0.000000 10 H 2.139218 2.440384 1.086334 1.827354 0.000000 11 C 2.947189 3.661595 2.314049 2.440814 2.799815 12 H 3.622743 4.419646 2.651676 2.399691 3.006829 13 H 3.056612 3.468551 2.489108 2.980088 2.621106 14 C 3.160965 3.935367 3.053318 3.103665 3.826550 15 H 3.320906 3.870495 3.577437 3.875720 4.304802 16 H 4.013103 4.885979 3.830021 3.602819 4.654689 11 12 13 14 15 11 C 0.000000 12 H 1.086463 0.000000 13 H 1.082573 1.832098 0.000000 14 C 1.385189 2.140356 2.150100 0.000000 15 H 2.138931 3.082344 2.475242 1.083960 0.000000 16 H 2.145452 2.467863 3.060083 1.085506 1.829783 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 1.272377 -0.789179 -0.245357 2 1 0 1.799670 -1.374468 -0.995756 3 6 0 0.328045 -1.419410 0.547785 4 1 0 0.224495 -2.500532 0.515668 5 1 0 0.001584 -0.968542 1.477737 6 6 0 1.358085 0.612784 -0.321513 7 1 0 1.922695 1.041250 -1.147825 8 6 0 0.554529 1.447962 0.431341 9 1 0 0.251307 1.172199 1.435364 10 1 0 0.557812 2.516639 0.236299 11 6 0 -1.579369 0.743588 -0.121071 12 1 0 -2.055505 1.130691 0.775505 13 1 0 -1.517188 1.439069 -0.948358 14 6 0 -1.551000 -0.623541 -0.342203 15 1 0 -1.360216 -0.999837 -1.340688 16 1 0 -2.120649 -1.289691 0.298162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3435571 3.4759890 2.2722829 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2952214143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000787 -0.001205 0.001382 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558292106 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234631 0.001074059 0.000084057 2 1 0.000047960 -0.000175679 -0.000019263 3 6 0.000055086 0.000005767 -0.000167127 4 1 -0.000027534 -0.000110197 -0.000721832 5 1 0.000103516 -0.000298180 -0.000203627 6 6 0.000347118 -0.000325013 -0.000299181 7 1 0.000107672 -0.000024366 0.000061388 8 6 0.000037831 -0.000234600 0.001710063 9 1 -0.000599764 -0.000450843 -0.000974256 10 1 -0.000199013 0.000046388 0.000472855 11 6 -0.000549472 0.001170718 -0.002014880 12 1 0.000492921 0.000442072 -0.000144543 13 1 0.000286581 -0.000409960 -0.000367764 14 6 -0.000687445 -0.000238582 0.001865210 15 1 -0.000429676 -0.000539508 -0.000034904 16 1 0.000779588 0.000067923 0.000753806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014880 RMS 0.000633906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883290 RMS 0.000316884 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02789 0.00246 0.01782 0.02195 0.02334 Eigenvalues --- 0.02487 0.02531 0.02719 0.03466 0.04121 Eigenvalues --- 0.04477 0.04670 0.05331 0.05785 0.06003 Eigenvalues --- 0.06838 0.08140 0.08762 0.09725 0.09933 Eigenvalues --- 0.10745 0.11567 0.13958 0.15039 0.15495 Eigenvalues --- 0.15689 0.16704 0.18372 0.30192 0.31791 Eigenvalues --- 0.33845 0.34917 0.34918 0.35122 0.35124 Eigenvalues --- 0.35245 0.35492 0.35494 0.40665 0.44022 Eigenvalues --- 0.46174 0.46696 Eigenvectors required to have negative eigenvalues: R6 R12 D5 R13 D47 1 0.55398 0.45438 0.23796 0.21404 -0.21371 D2 D17 D20 R14 R7 1 0.21356 -0.18586 -0.18201 0.16572 0.16401 RFO step: Lambda0=7.366184035D-07 Lambda=-1.40571841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06288398 RMS(Int)= 0.00286040 Iteration 2 RMS(Cart)= 0.00283427 RMS(Int)= 0.00112217 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00112217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 0.00013 0.00000 0.00057 0.00057 2.05656 R2 2.61714 0.00019 0.00000 -0.00132 -0.00053 2.61661 R3 2.65817 -0.00054 0.00000 -0.00013 0.00067 2.65884 R4 2.05327 0.00013 0.00000 0.00062 0.00062 2.05389 R5 2.04813 0.00001 0.00000 0.00037 0.00135 2.04948 R6 4.20705 0.00002 0.00000 0.01052 0.01077 4.21782 R7 4.56740 -0.00026 0.00000 -0.00856 -0.00913 4.55827 R8 2.05725 0.00000 0.00000 -0.00012 -0.00012 2.05713 R9 2.61166 0.00042 0.00000 -0.00013 -0.00006 2.61161 R10 2.04933 -0.00088 0.00000 -0.00280 -0.00161 2.04772 R11 2.05287 -0.00003 0.00000 -0.00013 -0.00013 2.05275 R12 4.37292 0.00067 0.00000 -0.03101 -0.03169 4.34123 R13 4.61247 -0.00024 0.00000 -0.03072 -0.03298 4.57949 R14 4.53476 -0.00037 0.00000 -0.06213 -0.06063 4.47413 R15 2.05312 -0.00026 0.00000 -0.00149 -0.00085 2.05227 R16 2.04577 0.00003 0.00000 0.00012 0.00012 2.04589 R17 2.61763 0.00047 0.00000 0.00057 -0.00019 2.61743 R18 2.04839 0.00014 0.00000 -0.00011 -0.00011 2.04828 R19 2.05131 0.00002 0.00000 0.00027 0.00027 2.05158 A1 2.07220 -0.00001 0.00000 0.00033 0.00049 2.07270 A2 2.05929 0.00013 0.00000 -0.00273 -0.00283 2.05646 A3 2.12481 -0.00011 0.00000 0.00380 0.00359 2.12839 A4 2.09537 -0.00001 0.00000 -0.00087 -0.00062 2.09476 A5 2.10304 0.00012 0.00000 0.00328 0.00423 2.10727 A6 1.75574 0.00051 0.00000 0.02146 0.02036 1.77610 A7 1.99389 -0.00012 0.00000 -0.00215 -0.00312 1.99077 A8 1.83739 -0.00037 0.00000 -0.01387 -0.01274 1.82465 A9 2.05439 -0.00002 0.00000 0.00030 0.00060 2.05498 A10 2.13813 0.00001 0.00000 -0.00259 -0.00349 2.13463 A11 2.06824 0.00000 0.00000 0.00199 0.00240 2.07064 A12 2.10976 -0.00003 0.00000 -0.00090 0.00017 2.10993 A13 2.08855 -0.00012 0.00000 0.00318 0.00355 2.09209 A14 1.79484 0.00028 0.00000 -0.00093 -0.00155 1.79330 A15 2.00118 0.00014 0.00000 0.00173 0.00075 2.00193 A16 1.83317 0.00000 0.00000 -0.00765 -0.00719 1.82597 A17 1.58940 0.00034 0.00000 -0.02974 -0.03159 1.55781 A18 1.66963 -0.00031 0.00000 -0.04710 -0.04746 1.62217 A19 1.50466 0.00051 0.00000 0.02778 0.03016 1.53481 A20 1.89615 -0.00031 0.00000 0.00812 0.00483 1.90099 A21 1.90859 0.00043 0.00000 0.05346 0.05375 1.96234 A22 1.83356 -0.00051 0.00000 -0.04679 -0.04882 1.78473 A23 2.01186 0.00008 0.00000 -0.00089 -0.00097 2.01089 A24 2.08560 -0.00003 0.00000 0.00451 0.00545 2.09105 A25 2.10701 0.00002 0.00000 0.00095 0.00049 2.10750 A26 1.88210 0.00020 0.00000 0.02484 0.02078 1.90288 A27 1.66653 -0.00028 0.00000 -0.03096 -0.02835 1.63818 A28 1.55851 -0.00009 0.00000 0.01505 0.01591 1.57442 A29 1.60463 0.00043 0.00000 0.06755 0.06588 1.67051 A30 2.13057 -0.00025 0.00000 -0.02928 -0.03053 2.10004 A31 1.37485 -0.00030 0.00000 -0.03781 -0.03614 1.33871 A32 2.08665 -0.00007 0.00000 0.00299 0.00303 2.08968 A33 2.09527 0.00022 0.00000 -0.00527 -0.00492 2.09034 A34 2.00725 -0.00009 0.00000 -0.00253 -0.00260 2.00465 D1 0.15229 -0.00016 0.00000 -0.01997 -0.02015 0.13214 D2 2.82331 -0.00022 0.00000 -0.01991 -0.01976 2.80354 D3 -1.84966 -0.00006 0.00000 -0.01776 -0.01870 -1.86836 D4 3.04180 -0.00011 0.00000 -0.01391 -0.01473 3.02707 D5 -0.57036 -0.00017 0.00000 -0.01386 -0.01435 -0.58471 D6 1.03986 -0.00001 0.00000 -0.01170 -0.01328 1.02658 D7 0.03340 -0.00016 0.00000 -0.01908 -0.01914 0.01426 D8 2.94539 -0.00021 0.00000 -0.02034 -0.02127 2.92412 D9 -2.85791 -0.00019 0.00000 -0.02551 -0.02496 -2.88287 D10 0.05409 -0.00024 0.00000 -0.02677 -0.02709 0.02700 D11 -1.12901 0.00062 0.00000 0.12512 0.12584 -1.00317 D12 1.02591 0.00049 0.00000 0.12265 0.12293 1.14884 D13 3.03404 0.00038 0.00000 0.12065 0.12078 -3.12837 D14 2.96553 0.00055 0.00000 0.12193 0.12251 3.08804 D15 -1.16274 0.00041 0.00000 0.11946 0.11961 -1.04313 D16 0.84539 0.00031 0.00000 0.11746 0.11745 0.96285 D17 0.60235 -0.00006 0.00000 -0.01512 -0.01492 0.58743 D18 -2.99009 -0.00003 0.00000 -0.00447 -0.00316 -2.99325 D19 -0.96821 0.00011 0.00000 -0.01316 -0.01156 -0.97977 D20 -2.77058 -0.00011 0.00000 -0.01661 -0.01731 -2.78788 D21 -0.07983 -0.00008 0.00000 -0.00595 -0.00555 -0.08538 D22 1.94205 0.00006 0.00000 -0.01464 -0.01394 1.92810 D23 -2.04147 -0.00028 0.00000 -0.04386 -0.04117 -2.08264 D24 1.52983 -0.00025 0.00000 -0.05442 -0.05305 1.47678 D25 2.75253 0.00025 0.00000 0.10822 0.10804 2.86056 D26 -1.52271 0.00039 0.00000 0.11077 0.10986 -1.41285 D27 0.59261 0.00055 0.00000 0.12265 0.12219 0.71480 D28 -1.33276 0.00026 0.00000 0.10774 0.10791 -1.22485 D29 0.67519 0.00039 0.00000 0.11029 0.10973 0.78492 D30 2.79051 0.00055 0.00000 0.12217 0.12206 2.91257 D31 -2.46404 0.00039 0.00000 0.12224 0.12220 -2.34184 D32 0.29571 -0.00080 0.00000 -0.13589 -0.13660 0.15911 D33 0.67474 -0.00058 0.00000 -0.09974 -0.10196 0.57279 D34 -1.57757 -0.00056 0.00000 -0.11568 -0.11683 -1.69440 D35 2.03859 -0.00070 0.00000 -0.10363 -0.10563 1.93295 D36 -0.17793 -0.00050 0.00000 -0.12798 -0.12586 -0.30379 D37 0.20111 -0.00028 0.00000 -0.09183 -0.09122 0.10989 D38 -2.05121 -0.00026 0.00000 -0.10777 -0.10608 -2.15729 D39 1.56495 -0.00039 0.00000 -0.09572 -0.09489 1.47006 D40 -1.59078 -0.00017 0.00000 -0.08426 -0.08281 -1.67359 D41 -1.21175 0.00006 0.00000 -0.04811 -0.04817 -1.25991 D42 2.81912 0.00008 0.00000 -0.06406 -0.06304 2.75609 D43 0.15210 -0.00006 0.00000 -0.05201 -0.05184 0.10026 D44 1.98614 -0.00036 0.00000 -0.09604 -0.09588 1.89025 D45 2.36517 -0.00014 0.00000 -0.05988 -0.06124 2.30393 D46 0.11285 -0.00012 0.00000 -0.07583 -0.07611 0.03675 D47 -2.55417 -0.00026 0.00000 -0.06378 -0.06491 -2.61908 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.238394 0.001800 NO RMS Displacement 0.062680 0.001200 NO Predicted change in Energy=-9.277682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316103 -0.714180 -0.265480 2 1 0 1.870071 -1.249444 -1.034227 3 6 0 0.417672 -1.416975 0.519473 4 1 0 0.364472 -2.500185 0.447965 5 1 0 0.085275 -1.019858 1.472379 6 6 0 1.327259 0.692166 -0.306873 7 1 0 1.878615 1.170989 -1.114185 8 6 0 0.466507 1.460321 0.454031 9 1 0 0.153465 1.134731 1.439021 10 1 0 0.411871 2.533021 0.291841 11 6 0 -1.600064 0.673679 -0.168849 12 1 0 -2.091900 1.124307 0.688155 13 1 0 -1.532430 1.304420 -1.046170 14 6 0 -1.540237 -0.705495 -0.281836 15 1 0 -1.390093 -1.159105 -1.254740 16 1 0 -2.064889 -1.328387 0.436064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088283 0.000000 3 C 1.384649 2.133428 0.000000 4 H 2.145791 2.455214 1.086870 0.000000 5 H 2.151402 3.085658 1.084536 1.821741 0.000000 6 C 1.406999 2.143254 2.441039 3.418749 2.763927 7 H 2.142565 2.421769 3.391276 4.267372 3.834866 8 C 2.442941 3.395251 2.878454 3.961824 2.708073 9 H 2.770474 3.840311 2.725175 3.773504 2.155927 10 H 3.416512 4.265190 3.956553 5.035849 3.758096 11 C 3.231024 4.060680 2.985947 3.783288 2.898631 12 H 3.987974 4.929352 3.575544 4.385019 3.154765 13 H 3.577480 4.254336 3.695961 4.506184 3.789766 14 C 2.856399 3.534427 2.231973 2.716880 2.412132 15 H 2.915491 3.268861 2.546044 2.788583 3.103752 16 H 3.507209 4.201416 2.485540 2.697229 2.406728 6 7 8 9 10 6 C 0.000000 7 H 1.088585 0.000000 8 C 1.382002 2.130038 0.000000 9 H 2.149838 3.081610 1.083609 0.000000 10 H 2.141294 2.446094 1.086267 1.827021 0.000000 11 C 2.930633 3.638981 2.297281 2.423361 2.777997 12 H 3.587126 4.360688 2.590978 2.367609 2.900070 13 H 3.016493 3.414331 2.504128 3.007858 2.660834 14 C 3.190080 3.987799 3.042906 3.035853 3.824632 15 H 3.421937 4.016659 3.637067 3.860130 4.389850 16 H 4.017618 4.919489 3.766322 3.463231 4.589728 11 12 13 14 15 11 C 0.000000 12 H 1.086013 0.000000 13 H 1.082636 1.831210 0.000000 14 C 1.385087 2.143219 2.150355 0.000000 15 H 2.140641 3.079179 2.476433 1.083904 0.000000 16 H 2.142487 2.465763 3.067931 1.085649 1.828338 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 1.284693 -0.768695 -0.263794 2 1 0 1.816910 -1.326646 -1.031776 3 6 0 0.355115 -1.432878 0.518509 4 1 0 0.255599 -2.512745 0.445908 5 1 0 0.037909 -1.022613 1.471022 6 6 0 1.356340 0.635906 -0.303899 7 1 0 1.929595 1.091250 -1.109540 8 6 0 0.527645 1.439716 0.455761 9 1 0 0.198660 1.127085 1.439753 10 1 0 0.519505 2.513902 0.294413 11 6 0 -1.569382 0.743070 -0.172462 12 1 0 -2.043362 1.213723 0.683839 13 1 0 -1.472716 1.371027 -1.049063 14 6 0 -1.568593 -0.637309 -0.286554 15 1 0 -1.435853 -1.096171 -1.259526 16 1 0 -2.121152 -1.237665 0.429606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3449398 3.4743832 2.2622435 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2116212168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001288 -0.000500 -0.004108 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559307783 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437609 0.001252077 0.000075625 2 1 -0.000124670 -0.000220843 0.000093171 3 6 -0.000627619 -0.000162833 0.000541916 4 1 0.000211009 0.000125076 -0.000537848 5 1 0.000498921 0.000158545 -0.000648352 6 6 0.000163646 -0.001189561 -0.000319589 7 1 -0.000067864 0.000042359 0.000051001 8 6 -0.000643275 -0.000049235 0.001061355 9 1 0.000103470 -0.000240694 -0.000341564 10 1 0.000076918 0.000106259 0.000441191 11 6 0.000723914 0.001905299 -0.000468228 12 1 0.000011163 0.000031386 -0.000265769 13 1 -0.000328211 -0.000552453 -0.000552697 14 6 -0.001020369 -0.001223033 0.000388033 15 1 0.000041473 -0.000077723 0.000023175 16 1 0.000543884 0.000095374 0.000458578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905299 RMS 0.000567585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962874 RMS 0.000250954 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02778 0.00213 0.01780 0.02192 0.02329 Eigenvalues --- 0.02479 0.02529 0.02694 0.03440 0.04113 Eigenvalues --- 0.04478 0.04647 0.05317 0.05769 0.06016 Eigenvalues --- 0.06631 0.08231 0.08745 0.09851 0.10073 Eigenvalues --- 0.10829 0.11553 0.14048 0.15250 0.15543 Eigenvalues --- 0.15693 0.16721 0.18406 0.30241 0.31540 Eigenvalues --- 0.33759 0.34917 0.34918 0.35122 0.35124 Eigenvalues --- 0.35245 0.35492 0.35494 0.40689 0.44155 Eigenvalues --- 0.46185 0.46646 Eigenvectors required to have negative eigenvalues: R6 R12 D5 R13 D2 1 -0.55548 -0.45645 -0.23892 -0.21564 -0.21475 D47 D17 D20 R14 R7 1 0.20888 0.18432 0.18127 -0.16705 -0.16587 RFO step: Lambda0=8.099483485D-07 Lambda=-4.91307741D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04386065 RMS(Int)= 0.00141652 Iteration 2 RMS(Cart)= 0.00139741 RMS(Int)= 0.00055315 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00055315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 -0.00002 0.00000 0.00003 0.00003 2.05659 R2 2.61661 -0.00007 0.00000 -0.00179 -0.00150 2.61511 R3 2.65884 -0.00096 0.00000 -0.00156 -0.00117 2.65767 R4 2.05389 -0.00010 0.00000 -0.00031 -0.00031 2.05358 R5 2.04948 -0.00043 0.00000 -0.00153 -0.00109 2.04839 R6 4.21782 -0.00011 0.00000 0.01294 0.01308 4.23090 R7 4.55827 -0.00009 0.00000 0.00005 -0.00021 4.55806 R8 2.05713 -0.00005 0.00000 -0.00031 -0.00031 2.05682 R9 2.61161 0.00052 0.00000 0.00054 0.00067 2.61228 R10 2.04772 -0.00057 0.00000 -0.00207 -0.00147 2.04625 R11 2.05275 0.00004 0.00000 0.00013 0.00013 2.05288 R12 4.34123 0.00014 0.00000 -0.02104 -0.02143 4.31980 R13 4.57949 -0.00002 0.00000 -0.01511 -0.01624 4.56325 R14 4.47413 0.00004 0.00000 -0.03163 -0.03084 4.44329 R15 2.05227 -0.00023 0.00000 -0.00104 -0.00070 2.05157 R16 2.04589 0.00011 0.00000 0.00053 0.00053 2.04641 R17 2.61743 0.00096 0.00000 0.00157 0.00118 2.61861 R18 2.04828 0.00002 0.00000 -0.00027 -0.00027 2.04802 R19 2.05158 -0.00001 0.00000 -0.00005 -0.00005 2.05153 A1 2.07270 -0.00021 0.00000 -0.00128 -0.00115 2.07154 A2 2.05646 0.00033 0.00000 0.00116 0.00115 2.05761 A3 2.12839 -0.00012 0.00000 0.00047 0.00028 2.12868 A4 2.09476 -0.00015 0.00000 -0.00141 -0.00126 2.09350 A5 2.10727 -0.00037 0.00000 -0.00162 -0.00117 2.10610 A6 1.77610 0.00030 0.00000 0.01358 0.01309 1.78918 A7 1.99077 0.00042 0.00000 0.00269 0.00220 1.99297 A8 1.82465 -0.00017 0.00000 -0.00800 -0.00746 1.81719 A9 2.05498 0.00005 0.00000 0.00153 0.00163 2.05661 A10 2.13463 0.00012 0.00000 -0.00218 -0.00254 2.13209 A11 2.07064 -0.00015 0.00000 0.00047 0.00063 2.07127 A12 2.10993 -0.00014 0.00000 -0.00078 -0.00019 2.10974 A13 2.09209 -0.00001 0.00000 0.00199 0.00212 2.09422 A14 1.79330 0.00006 0.00000 -0.00337 -0.00366 1.78964 A15 2.00193 0.00008 0.00000 0.00007 -0.00041 2.00153 A16 1.82597 0.00004 0.00000 -0.00196 -0.00177 1.82421 A17 1.55781 0.00000 0.00000 -0.02763 -0.02841 1.52940 A18 1.62217 -0.00012 0.00000 -0.03394 -0.03400 1.58817 A19 1.53481 0.00060 0.00000 0.03023 0.03140 1.56621 A20 1.90099 -0.00031 0.00000 0.00015 -0.00162 1.89937 A21 1.96234 0.00054 0.00000 0.04469 0.04475 2.00709 A22 1.78473 -0.00038 0.00000 -0.03775 -0.03873 1.74600 A23 2.01089 0.00020 0.00000 0.00157 0.00166 2.01255 A24 2.09105 0.00000 0.00000 0.00197 0.00227 2.09332 A25 2.10750 -0.00025 0.00000 -0.00193 -0.00209 2.10541 A26 1.90288 -0.00007 0.00000 0.01047 0.00857 1.91145 A27 1.63818 -0.00004 0.00000 -0.02084 -0.01956 1.61862 A28 1.57442 -0.00011 0.00000 0.00675 0.00703 1.58145 A29 1.67051 -0.00009 0.00000 0.04246 0.04156 1.71207 A30 2.10004 -0.00012 0.00000 -0.02608 -0.02634 2.07370 A31 1.33871 0.00004 0.00000 -0.02603 -0.02522 1.31348 A32 2.08968 -0.00005 0.00000 0.00160 0.00157 2.09126 A33 2.09034 0.00009 0.00000 -0.00182 -0.00152 2.08882 A34 2.00465 0.00007 0.00000 0.00169 0.00162 2.00627 D1 0.13214 0.00000 0.00000 -0.01255 -0.01262 0.11951 D2 2.80354 -0.00015 0.00000 -0.01269 -0.01262 2.79093 D3 -1.86836 0.00006 0.00000 -0.01172 -0.01221 -1.88056 D4 3.02707 0.00007 0.00000 -0.01074 -0.01113 3.01594 D5 -0.58471 -0.00008 0.00000 -0.01088 -0.01112 -0.59583 D6 1.02658 0.00013 0.00000 -0.00992 -0.01071 1.01587 D7 0.01426 -0.00010 0.00000 -0.01394 -0.01396 0.00030 D8 2.92412 -0.00004 0.00000 -0.01478 -0.01526 2.90886 D9 -2.88287 -0.00009 0.00000 -0.01541 -0.01513 -2.89800 D10 0.02700 -0.00003 0.00000 -0.01624 -0.01643 0.01057 D11 -1.00317 0.00016 0.00000 0.08792 0.08828 -0.91490 D12 1.14884 0.00006 0.00000 0.08338 0.08365 1.23249 D13 -3.12837 0.00012 0.00000 0.08486 0.08506 -3.04330 D14 3.08804 0.00026 0.00000 0.08669 0.08690 -3.10825 D15 -1.04313 0.00016 0.00000 0.08215 0.08227 -0.96086 D16 0.96285 0.00022 0.00000 0.08362 0.08369 1.04653 D17 0.58743 -0.00010 0.00000 -0.01166 -0.01151 0.57591 D18 -2.99325 -0.00023 0.00000 -0.00827 -0.00756 -3.00082 D19 -0.97977 -0.00014 0.00000 -0.01221 -0.01141 -0.99118 D20 -2.78788 -0.00001 0.00000 -0.01238 -0.01270 -2.80058 D21 -0.08538 -0.00015 0.00000 -0.00898 -0.00875 -0.09413 D22 1.92810 -0.00005 0.00000 -0.01292 -0.01260 1.91550 D23 -2.08264 -0.00012 0.00000 -0.02685 -0.02542 -2.10806 D24 1.47678 0.00002 0.00000 -0.03055 -0.02977 1.44701 D25 2.86056 0.00007 0.00000 0.07561 0.07572 2.93628 D26 -1.41285 0.00030 0.00000 0.07892 0.07849 -1.33436 D27 0.71480 0.00021 0.00000 0.08840 0.08822 0.80302 D28 -1.22485 0.00011 0.00000 0.07531 0.07554 -1.14931 D29 0.78492 0.00034 0.00000 0.07862 0.07830 0.86322 D30 2.91257 0.00025 0.00000 0.08810 0.08803 3.00060 D31 -2.34184 0.00021 0.00000 0.08629 0.08625 -2.25559 D32 0.15911 -0.00038 0.00000 -0.09819 -0.09830 0.06080 D33 0.57279 -0.00051 0.00000 -0.07775 -0.07877 0.49402 D34 -1.69440 -0.00025 0.00000 -0.07993 -0.08031 -1.77471 D35 1.93295 -0.00052 0.00000 -0.08378 -0.08462 1.84833 D36 -0.30379 -0.00017 0.00000 -0.08698 -0.08586 -0.38964 D37 0.10989 -0.00030 0.00000 -0.06655 -0.06632 0.04357 D38 -2.15729 -0.00004 0.00000 -0.06873 -0.06786 -2.22516 D39 1.47006 -0.00031 0.00000 -0.07258 -0.07218 1.39788 D40 -1.67359 -0.00002 0.00000 -0.05654 -0.05568 -1.72927 D41 -1.25991 -0.00015 0.00000 -0.03610 -0.03614 -1.29606 D42 2.75609 0.00011 0.00000 -0.03828 -0.03769 2.71840 D43 0.10026 -0.00016 0.00000 -0.04213 -0.04200 0.05825 D44 1.89025 0.00005 0.00000 -0.06130 -0.06113 1.82913 D45 2.30393 -0.00007 0.00000 -0.04087 -0.04159 2.26235 D46 0.03675 0.00019 0.00000 -0.04304 -0.04313 -0.00639 D47 -2.61908 -0.00008 0.00000 -0.04690 -0.04745 -2.66653 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.162457 0.001800 NO RMS Displacement 0.043813 0.001200 NO Predicted change in Energy=-2.820868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321026 -0.704570 -0.277619 2 1 0 1.873332 -1.224430 -1.058070 3 6 0 0.429662 -1.425038 0.497913 4 1 0 0.373559 -2.505650 0.397597 5 1 0 0.109665 -1.051446 1.463832 6 6 0 1.327354 0.701717 -0.292431 7 1 0 1.884360 1.199118 -1.084265 8 6 0 0.453592 1.449580 0.474479 9 1 0 0.123471 1.097221 1.443699 10 1 0 0.398157 2.526162 0.340237 11 6 0 -1.588276 0.681057 -0.207916 12 1 0 -2.076457 1.188019 0.618700 13 1 0 -1.496962 1.261129 -1.117797 14 6 0 -1.554612 -0.703692 -0.247044 15 1 0 -1.441817 -1.213421 -1.196778 16 1 0 -2.064358 -1.275752 0.522032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088301 0.000000 3 C 1.383855 2.132020 0.000000 4 H 2.144179 2.451491 1.086707 0.000000 5 H 2.149505 3.082277 1.083960 1.822418 0.000000 6 C 1.406378 2.143440 2.439996 3.416587 2.764200 7 H 2.142906 2.423714 3.391994 4.266584 3.835020 8 C 2.440994 3.393331 2.874813 3.956787 2.711500 9 H 2.764693 3.835482 2.711099 3.759994 2.148805 10 H 3.416294 4.265952 3.954471 5.032200 3.760981 11 C 3.223176 4.041828 3.000985 3.790851 2.946067 12 H 3.991011 4.922631 3.622608 4.437866 3.241694 13 H 3.537079 4.188132 3.679388 4.470335 3.820218 14 C 2.875801 3.560861 2.238894 2.716701 2.412021 15 H 2.955856 3.318068 2.533613 2.739978 3.084182 16 H 3.525127 4.243202 2.498601 2.733418 2.379848 6 7 8 9 10 6 C 0.000000 7 H 1.088423 0.000000 8 C 1.382357 2.130613 0.000000 9 H 2.149397 3.082486 1.082831 0.000000 10 H 2.142960 2.449296 1.086335 1.826186 0.000000 11 C 2.916928 3.618781 2.285939 2.414768 2.766008 12 H 3.557046 4.311413 2.547619 2.351287 2.826992 13 H 2.995152 3.382057 2.524979 3.035446 2.705115 14 C 3.206706 4.018476 3.031511 2.986279 3.819708 15 H 3.486245 4.110530 3.671138 3.842046 4.442117 16 H 4.009669 4.929254 3.710764 3.356645 4.533386 11 12 13 14 15 11 C 0.000000 12 H 1.085644 0.000000 13 H 1.082915 1.832097 0.000000 14 C 1.385711 2.144855 2.149897 0.000000 15 H 2.142043 3.076628 2.476425 1.083763 0.000000 16 H 2.142097 2.465696 3.073556 1.085621 1.829140 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 1.296323 -0.748771 -0.276808 2 1 0 1.831220 -1.287343 -1.056695 3 6 0 0.380700 -1.438380 0.498518 4 1 0 0.288215 -2.516530 0.398655 5 1 0 0.072934 -1.053745 1.464077 6 6 0 1.350120 0.656493 -0.292249 7 1 0 1.924055 1.134439 -1.083976 8 6 0 0.501652 1.433782 0.473803 9 1 0 0.159264 1.093222 1.442985 10 1 0 0.482663 2.511559 0.339042 11 6 0 -1.564596 0.734291 -0.209462 12 1 0 -2.035867 1.257829 0.616634 13 1 0 -1.453227 1.310523 -1.119550 14 6 0 -1.577665 -0.650823 -0.247946 15 1 0 -1.481587 -1.164516 -1.197383 16 1 0 -2.106874 -1.204991 0.521084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3501628 3.4728375 2.2600372 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2286294513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000830 -0.000472 -0.005049 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559629292 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441183 0.000896963 -0.000313726 2 1 -0.000026769 -0.000055220 -0.000005299 3 6 -0.000707286 -0.000548099 0.000637253 4 1 0.000268150 0.000043413 -0.000169998 5 1 0.000205890 0.000315065 -0.000319502 6 6 0.000184670 -0.000807063 -0.000213191 7 1 -0.000062876 0.000077068 -0.000000022 8 6 -0.000763279 0.000134760 0.000153785 9 1 0.000411298 -0.000169498 0.000236964 10 1 0.000181344 0.000057727 0.000307005 11 6 0.001335339 0.001355248 0.000572735 12 1 -0.000461164 -0.000052035 -0.000470480 13 1 -0.000463563 -0.000461737 -0.000406683 14 6 -0.000833732 -0.000864916 -0.000127163 15 1 0.000156264 0.000017589 0.000016231 16 1 0.000134533 0.000060734 0.000102091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355248 RMS 0.000476509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669359 RMS 0.000163708 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02657 0.00186 0.01673 0.02166 0.02223 Eigenvalues --- 0.02459 0.02528 0.02562 0.02739 0.03969 Eigenvalues --- 0.04340 0.04634 0.05280 0.05750 0.06034 Eigenvalues --- 0.06517 0.08029 0.08666 0.09932 0.10153 Eigenvalues --- 0.10838 0.11533 0.13964 0.15326 0.15536 Eigenvalues --- 0.15695 0.16679 0.18494 0.30243 0.31423 Eigenvalues --- 0.33690 0.34917 0.34918 0.35122 0.35123 Eigenvalues --- 0.35245 0.35490 0.35494 0.40659 0.44215 Eigenvalues --- 0.46120 0.46581 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 R13 1 -0.55528 -0.45816 -0.24195 -0.21752 -0.21213 D47 D17 D20 R7 R14 1 0.20566 0.18734 0.18347 -0.16525 -0.16055 RFO step: Lambda0=2.111088106D-06 Lambda=-1.04194614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02018663 RMS(Int)= 0.00031358 Iteration 2 RMS(Cart)= 0.00030272 RMS(Int)= 0.00012445 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00002 0.00000 0.00012 0.00012 2.05671 R2 2.61511 0.00050 0.00000 0.00046 0.00051 2.61562 R3 2.65767 -0.00055 0.00000 -0.00078 -0.00070 2.65697 R4 2.05358 -0.00004 0.00000 -0.00021 -0.00021 2.05337 R5 2.04839 -0.00015 0.00000 -0.00054 -0.00046 2.04793 R6 4.23090 -0.00003 0.00000 0.01611 0.01617 4.24707 R7 4.55806 0.00000 0.00000 0.00247 0.00240 4.56046 R8 2.05682 0.00000 0.00000 -0.00005 -0.00005 2.05677 R9 2.61228 0.00040 0.00000 0.00060 0.00063 2.61290 R10 2.04625 -0.00006 0.00000 -0.00033 -0.00017 2.04608 R11 2.05288 0.00001 0.00000 0.00006 0.00006 2.05294 R12 4.31980 -0.00014 0.00000 -0.01282 -0.01294 4.30686 R13 4.56325 0.00006 0.00000 0.00174 0.00149 4.56474 R14 4.44329 0.00027 0.00000 0.00859 0.00878 4.45207 R15 2.05157 -0.00017 0.00000 -0.00054 -0.00046 2.05111 R16 2.04641 0.00006 0.00000 0.00038 0.00038 2.04679 R17 2.61861 0.00067 0.00000 0.00099 0.00091 2.61953 R18 2.04802 -0.00001 0.00000 -0.00023 -0.00023 2.04779 R19 2.05153 -0.00002 0.00000 -0.00017 -0.00017 2.05135 A1 2.07154 -0.00003 0.00000 -0.00005 -0.00002 2.07152 A2 2.05761 0.00013 0.00000 0.00072 0.00071 2.05832 A3 2.12868 -0.00009 0.00000 -0.00023 -0.00027 2.12841 A4 2.09350 -0.00010 0.00000 -0.00049 -0.00047 2.09303 A5 2.10610 -0.00030 0.00000 -0.00183 -0.00172 2.10437 A6 1.78918 0.00002 0.00000 0.00360 0.00350 1.79268 A7 1.99297 0.00034 0.00000 0.00327 0.00317 1.99613 A8 1.81719 0.00008 0.00000 0.00005 0.00017 1.81736 A9 2.05661 0.00004 0.00000 0.00154 0.00155 2.05815 A10 2.13209 0.00012 0.00000 -0.00127 -0.00132 2.13077 A11 2.07127 -0.00015 0.00000 -0.00032 -0.00029 2.07098 A12 2.10974 -0.00011 0.00000 -0.00138 -0.00128 2.10846 A13 2.09422 -0.00002 0.00000 0.00017 0.00019 2.09440 A14 1.78964 -0.00004 0.00000 -0.00276 -0.00282 1.78681 A15 2.00153 0.00006 0.00000 -0.00112 -0.00121 2.00032 A16 1.82421 0.00009 0.00000 0.00173 0.00177 1.82597 A17 1.52940 -0.00017 0.00000 -0.02047 -0.02057 1.50883 A18 1.58817 0.00006 0.00000 -0.01040 -0.01041 1.57776 A19 1.56621 0.00032 0.00000 0.01948 0.01975 1.58596 A20 1.89937 -0.00004 0.00000 0.00019 -0.00020 1.89917 A21 2.00709 0.00035 0.00000 0.02496 0.02495 2.03205 A22 1.74600 -0.00009 0.00000 -0.01739 -0.01760 1.72840 A23 2.01255 0.00016 0.00000 0.00036 0.00034 2.01290 A24 2.09332 -0.00001 0.00000 0.00045 0.00052 2.09384 A25 2.10541 -0.00027 0.00000 -0.00440 -0.00445 2.10097 A26 1.91145 -0.00011 0.00000 0.00055 0.00016 1.91161 A27 1.61862 0.00000 0.00000 -0.01146 -0.01120 1.60742 A28 1.58145 0.00000 0.00000 0.00286 0.00290 1.58435 A29 1.71207 -0.00020 0.00000 0.01545 0.01525 1.72732 A30 2.07370 0.00000 0.00000 -0.01526 -0.01525 2.05845 A31 1.31348 0.00012 0.00000 -0.01009 -0.00994 1.30355 A32 2.09126 -0.00001 0.00000 0.00083 0.00081 2.09207 A33 2.08882 0.00002 0.00000 0.00065 0.00071 2.08954 A34 2.00627 0.00005 0.00000 0.00230 0.00227 2.00854 D1 0.11951 0.00008 0.00000 -0.00455 -0.00456 0.11495 D2 2.79093 0.00002 0.00000 -0.00136 -0.00136 2.78957 D3 -1.88056 0.00001 0.00000 -0.00700 -0.00711 -1.88767 D4 3.01594 0.00015 0.00000 -0.00237 -0.00246 3.01348 D5 -0.59583 0.00010 0.00000 0.00082 0.00075 -0.59508 D6 1.01587 0.00008 0.00000 -0.00482 -0.00501 1.01086 D7 0.00030 0.00001 0.00000 -0.00447 -0.00447 -0.00417 D8 2.90886 0.00006 0.00000 -0.00473 -0.00485 2.90402 D9 -2.89800 -0.00004 0.00000 -0.00653 -0.00646 -2.90446 D10 0.01057 0.00001 0.00000 -0.00679 -0.00684 0.00373 D11 -0.91490 0.00002 0.00000 0.04007 0.04012 -0.87477 D12 1.23249 -0.00002 0.00000 0.03594 0.03602 1.26851 D13 -3.04330 0.00002 0.00000 0.03802 0.03808 -3.00523 D14 -3.10825 0.00008 0.00000 0.03892 0.03893 -3.06931 D15 -0.96086 0.00004 0.00000 0.03479 0.03483 -0.92603 D16 1.04653 0.00009 0.00000 0.03687 0.03689 1.08342 D17 0.57591 -0.00003 0.00000 -0.00215 -0.00210 0.57382 D18 -3.00082 -0.00019 0.00000 -0.00864 -0.00846 -3.00928 D19 -0.99118 -0.00011 0.00000 -0.00842 -0.00823 -0.99941 D20 -2.80058 0.00005 0.00000 -0.00217 -0.00224 -2.80282 D21 -0.09413 -0.00011 0.00000 -0.00867 -0.00861 -0.10273 D22 1.91550 -0.00003 0.00000 -0.00844 -0.00837 1.90713 D23 -2.10806 -0.00002 0.00000 -0.01318 -0.01283 -2.12089 D24 1.44701 0.00015 0.00000 -0.00732 -0.00711 1.43990 D25 2.93628 0.00007 0.00000 0.03863 0.03869 2.97497 D26 -1.33436 0.00024 0.00000 0.03930 0.03922 -1.29514 D27 0.80302 0.00007 0.00000 0.04241 0.04243 0.84545 D28 -1.14931 0.00007 0.00000 0.03830 0.03835 -1.11096 D29 0.86322 0.00024 0.00000 0.03896 0.03889 0.90211 D30 3.00060 0.00007 0.00000 0.04207 0.04210 3.04270 D31 -2.25559 0.00014 0.00000 0.04165 0.04160 -2.21400 D32 0.06080 -0.00008 0.00000 -0.04557 -0.04558 0.01523 D33 0.49402 -0.00018 0.00000 -0.03824 -0.03847 0.45555 D34 -1.77471 0.00000 0.00000 -0.03188 -0.03195 -1.80666 D35 1.84833 -0.00015 0.00000 -0.04131 -0.04149 1.80684 D36 -0.38964 -0.00004 0.00000 -0.03840 -0.03812 -0.42776 D37 0.04357 -0.00014 0.00000 -0.03107 -0.03101 0.01256 D38 -2.22516 0.00005 0.00000 -0.02471 -0.02449 -2.24965 D39 1.39788 -0.00010 0.00000 -0.03414 -0.03403 1.36385 D40 -1.72927 -0.00013 0.00000 -0.03292 -0.03271 -1.76198 D41 -1.29606 -0.00022 0.00000 -0.02559 -0.02561 -1.32166 D42 2.71840 -0.00004 0.00000 -0.01923 -0.01908 2.69931 D43 0.05825 -0.00019 0.00000 -0.02867 -0.02863 0.02963 D44 1.82913 0.00017 0.00000 -0.02311 -0.02306 1.80607 D45 2.26235 0.00007 0.00000 -0.01578 -0.01595 2.24639 D46 -0.00639 0.00025 0.00000 -0.00941 -0.00943 -0.01582 D47 -2.66653 0.00010 0.00000 -0.01885 -0.01897 -2.68550 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.070341 0.001800 NO RMS Displacement 0.020197 0.001200 NO Predicted change in Energy=-5.256710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323274 -0.700555 -0.283904 2 1 0 1.875216 -1.213036 -1.069566 3 6 0 0.436514 -1.429736 0.489246 4 1 0 0.381316 -2.509227 0.378168 5 1 0 0.120056 -1.063199 1.458756 6 6 0 1.325930 0.705449 -0.286769 7 1 0 1.883143 1.212486 -1.072286 8 6 0 0.447043 1.443118 0.484744 9 1 0 0.114717 1.078502 1.448561 10 1 0 0.393578 2.521663 0.366101 11 6 0 -1.581446 0.684960 -0.225677 12 1 0 -2.072100 1.217153 0.583100 13 1 0 -1.482423 1.238218 -1.151550 14 6 0 -1.563476 -0.701103 -0.231981 15 1 0 -1.464533 -1.235243 -1.169629 16 1 0 -2.065112 -1.249445 0.559255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088366 0.000000 3 C 1.384128 2.132303 0.000000 4 H 2.144043 2.451078 1.086594 0.000000 5 H 2.148514 3.081469 1.083718 1.823986 0.000000 6 C 1.406009 2.143611 2.439728 3.415930 2.762084 7 H 2.143531 2.425536 3.393000 4.267370 3.833196 8 C 2.440069 3.392744 2.872876 3.954328 2.708735 9 H 2.761718 3.832944 2.704643 3.753481 2.141732 10 H 3.416070 4.266658 3.953550 5.030920 3.757652 11 C 3.218764 4.032747 3.009189 3.797354 2.964538 12 H 3.994730 4.921222 3.648009 4.466224 3.282122 13 H 3.519032 4.158017 3.673214 4.456109 3.831208 14 C 2.887217 3.576063 2.247450 2.724667 2.413293 15 H 2.973595 3.341322 2.530548 2.725045 3.073911 16 H 3.534594 4.263868 2.509091 2.757690 2.370390 6 7 8 9 10 6 C 0.000000 7 H 1.088398 0.000000 8 C 1.382689 2.130708 0.000000 9 H 2.148854 3.082198 1.082741 0.000000 10 H 2.143398 2.449838 1.086368 1.825430 0.000000 11 C 2.908090 3.605330 2.279094 2.415557 2.761231 12 H 3.544731 4.287688 2.531168 2.355932 2.797928 13 H 2.986392 3.366598 2.538165 3.055641 2.733107 14 C 3.214040 4.030771 3.025486 2.967751 3.817589 15 H 3.511753 4.148227 3.683027 3.834366 4.463786 16 H 4.004564 4.930694 3.683255 3.310869 4.505965 11 12 13 14 15 11 C 0.000000 12 H 1.085399 0.000000 13 H 1.083115 1.832259 0.000000 14 C 1.386194 2.145405 2.147823 0.000000 15 H 2.142871 3.074971 2.473592 1.083642 0.000000 16 H 2.142890 2.466723 3.074873 1.085528 1.830283 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 1.304822 -0.734171 -0.283946 2 1 0 1.843318 -1.261095 -1.069384 3 6 0 0.400304 -1.440082 0.490229 4 1 0 0.317858 -2.517936 0.380136 5 1 0 0.093620 -1.064830 1.459546 6 6 0 1.342924 0.671316 -0.288064 7 1 0 1.912393 1.163452 -1.074268 8 6 0 0.483258 1.431588 0.483164 9 1 0 0.142275 1.076315 1.447445 10 1 0 0.456950 2.511034 0.363583 11 6 0 -1.564017 0.724190 -0.225723 12 1 0 -2.040736 1.269296 0.582787 13 1 0 -1.451490 1.273960 -1.152130 14 6 0 -1.581001 -0.661891 -0.230800 15 1 0 -1.495974 -1.199181 -1.168014 16 1 0 -2.095950 -1.196715 0.561137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3510477 3.4695648 2.2595167 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2013205262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000524 -0.000382 -0.004384 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559697588 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018437 0.000326587 -0.000156152 2 1 -0.000018795 -0.000004242 0.000009259 3 6 -0.000217494 -0.000166770 0.000231673 4 1 0.000182711 0.000023379 0.000013872 5 1 0.000091209 0.000151611 -0.000185291 6 6 0.000210934 -0.000477764 -0.000148798 7 1 -0.000037933 0.000006460 -0.000021129 8 6 -0.000648047 0.000194289 -0.000120923 9 1 0.000328353 -0.000149045 0.000323621 10 1 0.000082557 0.000036939 0.000121519 11 6 0.001125507 0.000702076 0.000739324 12 1 -0.000489782 -0.000024124 -0.000370507 13 1 -0.000257305 -0.000213136 -0.000213263 14 6 -0.000410236 -0.000407153 -0.000217842 15 1 0.000110936 -0.000003127 0.000038898 16 1 -0.000071053 0.000004019 -0.000044262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125507 RMS 0.000310603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340538 RMS 0.000099878 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02395 0.00176 0.00880 0.01916 0.02194 Eigenvalues --- 0.02373 0.02484 0.02527 0.02695 0.03890 Eigenvalues --- 0.04306 0.04637 0.05198 0.05740 0.06055 Eigenvalues --- 0.06493 0.07843 0.08618 0.09967 0.10175 Eigenvalues --- 0.10804 0.11467 0.13916 0.15305 0.15491 Eigenvalues --- 0.15696 0.16631 0.18542 0.30231 0.31399 Eigenvalues --- 0.33646 0.34917 0.34919 0.35122 0.35123 Eigenvalues --- 0.35245 0.35488 0.35495 0.40650 0.44220 Eigenvalues --- 0.46079 0.46558 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D47 1 -0.54079 -0.47281 -0.24423 -0.22050 0.20965 D17 D20 R13 R7 A17 1 0.20349 0.19407 -0.19388 -0.14893 -0.12652 RFO step: Lambda0=3.050580577D-06 Lambda=-4.91418023D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00838336 RMS(Int)= 0.00006617 Iteration 2 RMS(Cart)= 0.00006005 RMS(Int)= 0.00002976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00001 0.00000 -0.00001 -0.00001 2.05671 R2 2.61562 0.00009 0.00000 -0.00085 -0.00085 2.61477 R3 2.65697 -0.00027 0.00000 -0.00025 -0.00025 2.65673 R4 2.05337 -0.00003 0.00000 -0.00025 -0.00025 2.05312 R5 2.04793 -0.00009 0.00000 -0.00046 -0.00045 2.04748 R6 4.24707 -0.00001 0.00000 0.02592 0.02594 4.27301 R7 4.56046 0.00001 0.00000 0.01079 0.01077 4.57123 R8 2.05677 0.00000 0.00000 -0.00004 -0.00004 2.05674 R9 2.61290 0.00033 0.00000 0.00097 0.00098 2.61388 R10 2.04608 0.00013 0.00000 0.00082 0.00088 2.04696 R11 2.05294 0.00002 0.00000 0.00014 0.00014 2.05307 R12 4.30686 -0.00031 0.00000 -0.01585 -0.01589 4.29098 R13 4.56474 0.00003 0.00000 0.01102 0.01098 4.57572 R14 4.45207 0.00024 0.00000 0.03490 0.03493 4.48700 R15 2.05111 -0.00006 0.00000 0.00008 0.00009 2.05120 R16 2.04679 0.00005 0.00000 0.00044 0.00044 2.04723 R17 2.61953 0.00034 0.00000 0.00019 0.00018 2.61971 R18 2.04779 -0.00002 0.00000 -0.00035 -0.00035 2.04743 R19 2.05135 0.00000 0.00000 -0.00012 -0.00012 2.05123 A1 2.07152 -0.00004 0.00000 0.00009 0.00009 2.07161 A2 2.05832 0.00002 0.00000 0.00046 0.00046 2.05878 A3 2.12841 0.00003 0.00000 0.00014 0.00014 2.12855 A4 2.09303 -0.00006 0.00000 0.00041 0.00041 2.09344 A5 2.10437 -0.00010 0.00000 -0.00016 -0.00016 2.10421 A6 1.79268 -0.00007 0.00000 -0.00408 -0.00408 1.78860 A7 1.99613 0.00014 0.00000 0.00238 0.00236 1.99849 A8 1.81736 0.00012 0.00000 0.00463 0.00465 1.82201 A9 2.05815 -0.00001 0.00000 0.00056 0.00055 2.05870 A10 2.13077 0.00004 0.00000 -0.00124 -0.00124 2.12953 A11 2.07098 -0.00003 0.00000 0.00027 0.00027 2.07125 A12 2.10846 -0.00010 0.00000 -0.00270 -0.00272 2.10574 A13 2.09440 0.00003 0.00000 -0.00036 -0.00037 2.09403 A14 1.78681 -0.00009 0.00000 -0.00153 -0.00155 1.78526 A15 2.00032 0.00004 0.00000 -0.00150 -0.00152 1.99880 A16 1.82597 0.00004 0.00000 -0.00024 -0.00023 1.82575 A17 1.50883 -0.00020 0.00000 -0.01915 -0.01914 1.48969 A18 1.57776 0.00010 0.00000 0.00528 0.00526 1.58302 A19 1.58596 0.00010 0.00000 0.00956 0.00964 1.59560 A20 1.89917 0.00006 0.00000 0.00352 0.00347 1.90264 A21 2.03205 0.00016 0.00000 0.01154 0.01152 2.04356 A22 1.72840 0.00002 0.00000 -0.00393 -0.00394 1.72446 A23 2.01290 0.00008 0.00000 -0.00178 -0.00187 2.01102 A24 2.09384 0.00000 0.00000 -0.00032 -0.00036 2.09349 A25 2.10097 -0.00017 0.00000 -0.00539 -0.00544 2.09553 A26 1.91161 -0.00009 0.00000 -0.00482 -0.00487 1.90674 A27 1.60742 -0.00001 0.00000 -0.00953 -0.00949 1.59793 A28 1.58435 0.00006 0.00000 0.00150 0.00151 1.58586 A29 1.72732 -0.00014 0.00000 0.00041 0.00038 1.72770 A30 2.05845 -0.00001 0.00000 -0.01168 -0.01166 2.04678 A31 1.30355 0.00012 0.00000 -0.00059 -0.00057 1.30297 A32 2.09207 0.00005 0.00000 0.00145 0.00140 2.09347 A33 2.08954 -0.00002 0.00000 0.00253 0.00252 2.09206 A34 2.00854 0.00000 0.00000 0.00195 0.00192 2.01046 D1 0.11495 0.00007 0.00000 -0.00109 -0.00109 0.11386 D2 2.78957 0.00004 0.00000 0.00597 0.00596 2.79554 D3 -1.88767 0.00000 0.00000 -0.00414 -0.00416 -1.89184 D4 3.01348 0.00012 0.00000 0.00231 0.00229 3.01577 D5 -0.59508 0.00009 0.00000 0.00937 0.00935 -0.58573 D6 1.01086 0.00006 0.00000 -0.00074 -0.00078 1.01008 D7 -0.00417 0.00003 0.00000 0.00245 0.00245 -0.00173 D8 2.90402 0.00006 0.00000 0.00046 0.00043 2.90445 D9 -2.90446 -0.00002 0.00000 -0.00087 -0.00087 -2.90533 D10 0.00373 0.00001 0.00000 -0.00286 -0.00288 0.00085 D11 -0.87477 -0.00006 0.00000 0.01185 0.01183 -0.86294 D12 1.26851 -0.00004 0.00000 0.00789 0.00791 1.27643 D13 -3.00523 -0.00004 0.00000 0.00960 0.00961 -2.99562 D14 -3.06931 -0.00001 0.00000 0.01119 0.01117 -3.05814 D15 -0.92603 0.00001 0.00000 0.00722 0.00725 -0.91878 D16 1.08342 0.00001 0.00000 0.00894 0.00894 1.09236 D17 0.57382 0.00000 0.00000 0.00534 0.00535 0.57917 D18 -3.00928 -0.00008 0.00000 -0.00693 -0.00689 -3.01617 D19 -0.99941 -0.00008 0.00000 -0.00855 -0.00851 -1.00793 D20 -2.80282 0.00004 0.00000 0.00337 0.00335 -2.79947 D21 -0.10273 -0.00004 0.00000 -0.00890 -0.00889 -0.11162 D22 1.90713 -0.00005 0.00000 -0.01051 -0.01051 1.89663 D23 -2.12089 0.00002 0.00000 -0.00975 -0.00967 -2.13056 D24 1.43990 0.00010 0.00000 0.00161 0.00164 1.44154 D25 2.97497 0.00002 0.00000 0.02010 0.02013 2.99509 D26 -1.29514 0.00010 0.00000 0.01857 0.01858 -1.27656 D27 0.84545 -0.00002 0.00000 0.01753 0.01757 0.86302 D28 -1.11096 0.00003 0.00000 0.01885 0.01886 -1.09211 D29 0.90211 0.00011 0.00000 0.01732 0.01732 0.91943 D30 3.04270 -0.00002 0.00000 0.01628 0.01630 3.05900 D31 -2.21400 0.00007 0.00000 0.01781 0.01777 -2.19623 D32 0.01523 0.00002 0.00000 -0.01565 -0.01566 -0.00043 D33 0.45555 -0.00004 0.00000 -0.01536 -0.01540 0.44014 D34 -1.80666 0.00007 0.00000 -0.00107 -0.00110 -1.80776 D35 1.80684 0.00002 0.00000 -0.01572 -0.01577 1.79107 D36 -0.42776 -0.00001 0.00000 -0.01228 -0.01220 -0.43997 D37 0.01256 -0.00007 0.00000 -0.01200 -0.01195 0.00061 D38 -2.24965 0.00004 0.00000 0.00229 0.00236 -2.24729 D39 1.36385 0.00000 0.00000 -0.01236 -0.01232 1.35153 D40 -1.76198 -0.00014 0.00000 -0.02439 -0.02435 -1.78633 D41 -1.32166 -0.00020 0.00000 -0.02410 -0.02409 -1.34575 D42 2.69931 -0.00009 0.00000 -0.00982 -0.00978 2.68953 D43 0.02963 -0.00014 0.00000 -0.02447 -0.02446 0.00517 D44 1.80607 0.00010 0.00000 -0.00386 -0.00386 1.80221 D45 2.24639 0.00004 0.00000 -0.00357 -0.00360 2.24279 D46 -0.01582 0.00015 0.00000 0.01072 0.01071 -0.00511 D47 -2.68550 0.00010 0.00000 -0.00394 -0.00397 -2.68947 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.031938 0.001800 NO RMS Displacement 0.008395 0.001200 NO Predicted change in Energy=-2.329932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323750 -0.700172 -0.286795 2 1 0 1.875292 -1.209896 -1.074521 3 6 0 0.443470 -1.433326 0.489189 4 1 0 0.391869 -2.512829 0.377783 5 1 0 0.124674 -1.065694 1.457248 6 6 0 1.322654 0.705707 -0.286584 7 1 0 1.874791 1.216464 -1.073248 8 6 0 0.442731 1.438163 0.489628 9 1 0 0.119488 1.069195 1.455398 10 1 0 0.389964 2.517626 0.378603 11 6 0 -1.576105 0.689012 -0.230852 12 1 0 -2.076257 1.230080 0.566199 13 1 0 -1.474492 1.230716 -1.163521 14 6 0 -1.570430 -0.697265 -0.228692 15 1 0 -1.469016 -1.239166 -1.161395 16 1 0 -2.070688 -1.238612 0.568129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088362 0.000000 3 C 1.383676 2.131953 0.000000 4 H 2.143780 2.450993 1.086463 0.000000 5 H 2.147807 3.081447 1.083478 1.825059 0.000000 6 C 1.405879 2.143780 2.439313 3.415658 2.759342 7 H 2.143746 2.426360 3.392827 4.267572 3.830740 8 C 2.439570 3.392789 2.871489 3.952902 2.703100 9 H 2.759736 3.831135 2.702061 3.750512 2.134895 10 H 3.415982 4.267574 3.952861 5.030455 3.751538 11 C 3.215917 4.028620 3.016862 3.807249 2.970071 12 H 4.001689 4.925463 3.667244 4.487373 3.302823 13 H 3.511002 4.145547 3.675207 4.457920 3.833961 14 C 2.894765 3.584860 2.261179 2.741296 2.418990 15 H 2.975733 3.345565 2.533718 2.730235 3.070381 16 H 3.541613 4.274328 2.522922 2.779217 2.374879 6 7 8 9 10 6 C 0.000000 7 H 1.088379 0.000000 8 C 1.383207 2.131321 0.000000 9 H 2.148077 3.081693 1.083207 0.000000 10 H 2.143696 2.450634 1.086439 1.824993 0.000000 11 C 2.899343 3.591173 2.270687 2.421366 2.753306 12 H 3.543276 4.277704 2.528727 2.374416 2.788407 13 H 2.978033 3.350529 2.540016 3.070114 2.740525 14 C 3.215839 4.030532 3.021400 2.968562 3.814115 15 H 3.513012 4.149570 3.680862 3.833990 4.465522 16 H 4.003209 4.928318 3.672678 3.303042 4.494446 11 12 13 14 15 11 C 0.000000 12 H 1.085448 0.000000 13 H 1.083347 1.831408 0.000000 14 C 1.386290 2.145314 2.144813 0.000000 15 H 2.143653 3.074166 2.469889 1.083456 0.000000 16 H 2.144461 2.468699 3.074352 1.085466 1.831191 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 1.316746 -0.712736 -0.288572 2 1 0 1.862432 -1.227773 -1.076921 3 6 0 0.430784 -1.437477 0.488848 4 1 0 0.369011 -2.516485 0.377822 5 1 0 0.116767 -1.066638 1.457246 6 6 0 1.328699 0.693092 -0.288761 7 1 0 1.884452 1.198488 -1.076340 8 6 0 0.456697 1.433895 0.488468 9 1 0 0.131393 1.068206 1.454794 10 1 0 0.413795 2.513771 0.377209 11 6 0 -1.570010 0.703318 -0.228981 12 1 0 -2.064005 1.249222 0.568612 13 1 0 -1.464677 1.243802 -1.161946 14 6 0 -1.577199 -0.682951 -0.226434 15 1 0 -1.482122 -1.226024 -1.159123 16 1 0 -2.081345 -1.219414 0.571238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487648 3.4667764 2.2601017 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1662708261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000630 -0.000501 -0.007872 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559726994 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049480 0.000087074 -0.000046791 2 1 0.000003564 -0.000004525 0.000007128 3 6 -0.000051003 -0.000036957 0.000046463 4 1 0.000020397 -0.000003938 0.000016709 5 1 -0.000015894 0.000025539 -0.000092877 6 6 0.000121260 -0.000129998 -0.000079092 7 1 -0.000001002 0.000001097 -0.000002638 8 6 -0.000271274 0.000118639 -0.000037179 9 1 0.000018097 -0.000093009 0.000035007 10 1 -0.000022058 -0.000004354 -0.000038215 11 6 0.000360369 0.000324818 0.000317614 12 1 -0.000125070 -0.000043917 -0.000088525 13 1 0.000009981 -0.000008930 -0.000025894 14 6 0.000060531 -0.000200204 0.000005889 15 1 0.000014048 -0.000034389 0.000028948 16 1 -0.000072466 0.000003055 -0.000046547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360369 RMS 0.000110273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201784 RMS 0.000042186 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02297 0.00240 0.00720 0.01884 0.02188 Eigenvalues --- 0.02345 0.02455 0.02514 0.02697 0.03902 Eigenvalues --- 0.04308 0.04652 0.05097 0.05740 0.06055 Eigenvalues --- 0.06528 0.07792 0.08574 0.09974 0.10163 Eigenvalues --- 0.10766 0.11338 0.13912 0.15234 0.15480 Eigenvalues --- 0.15698 0.16603 0.18546 0.30253 0.31417 Eigenvalues --- 0.33612 0.34917 0.34923 0.35123 0.35126 Eigenvalues --- 0.35244 0.35489 0.35506 0.40630 0.44218 Eigenvalues --- 0.46081 0.46596 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D47 1 -0.54195 -0.46976 -0.24076 -0.21919 0.21092 D17 D20 R13 R7 A17 1 0.20340 0.19355 -0.17865 -0.15274 -0.13572 RFO step: Lambda0=1.559763942D-06 Lambda=-3.41145212D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159267 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00000 0.00000 0.00001 0.00001 2.05671 R2 2.61477 0.00005 0.00000 -0.00063 -0.00064 2.61413 R3 2.65673 -0.00003 0.00000 0.00035 0.00035 2.65707 R4 2.05312 0.00000 0.00000 -0.00005 -0.00005 2.05307 R5 2.04748 -0.00003 0.00000 -0.00018 -0.00018 2.04730 R6 4.27301 -0.00006 0.00000 0.00955 0.00955 4.28256 R7 4.57123 -0.00004 0.00000 0.00262 0.00262 4.57385 R8 2.05674 0.00000 0.00000 -0.00002 -0.00002 2.05672 R9 2.61388 0.00015 0.00000 0.00001 0.00001 2.61389 R10 2.04696 0.00007 0.00000 0.00031 0.00031 2.04727 R11 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R12 4.29098 -0.00020 0.00000 -0.00214 -0.00214 4.28884 R13 4.57572 -0.00007 0.00000 0.00181 0.00181 4.57753 R14 4.48700 0.00003 0.00000 0.00814 0.00814 4.49514 R15 2.05120 -0.00002 0.00000 -0.00005 -0.00004 2.05115 R16 2.04723 0.00002 0.00000 0.00008 0.00008 2.04731 R17 2.61971 0.00019 0.00000 -0.00026 -0.00026 2.61945 R18 2.04743 -0.00001 0.00000 -0.00010 -0.00010 2.04733 R19 2.05123 0.00000 0.00000 -0.00004 -0.00004 2.05120 A1 2.07161 -0.00003 0.00000 -0.00016 -0.00016 2.07146 A2 2.05878 -0.00001 0.00000 -0.00006 -0.00006 2.05872 A3 2.12855 0.00004 0.00000 0.00044 0.00043 2.12898 A4 2.09344 0.00000 0.00000 0.00057 0.00057 2.09401 A5 2.10421 -0.00001 0.00000 0.00051 0.00050 2.10471 A6 1.78860 -0.00005 0.00000 -0.00207 -0.00207 1.78653 A7 1.99849 0.00001 0.00000 0.00063 0.00063 1.99912 A8 1.82201 0.00003 0.00000 0.00125 0.00125 1.82327 A9 2.05870 0.00001 0.00000 -0.00006 -0.00006 2.05864 A10 2.12953 -0.00002 0.00000 -0.00019 -0.00019 2.12934 A11 2.07125 0.00001 0.00000 0.00014 0.00014 2.07139 A12 2.10574 -0.00006 0.00000 -0.00067 -0.00067 2.10507 A13 2.09403 0.00002 0.00000 0.00023 0.00023 2.09426 A14 1.78526 -0.00003 0.00000 -0.00022 -0.00022 1.78504 A15 1.99880 0.00004 0.00000 0.00022 0.00022 1.99903 A16 1.82575 -0.00002 0.00000 -0.00115 -0.00115 1.82460 A17 1.48969 -0.00008 0.00000 -0.00248 -0.00248 1.48722 A18 1.58302 0.00005 0.00000 0.00254 0.00254 1.58556 A19 1.59560 -0.00003 0.00000 -0.00087 -0.00087 1.59473 A20 1.90264 0.00004 0.00000 0.00134 0.00134 1.90398 A21 2.04356 0.00000 0.00000 -0.00066 -0.00066 2.04290 A22 1.72446 0.00001 0.00000 0.00078 0.00078 1.72524 A23 2.01102 0.00003 0.00000 -0.00035 -0.00035 2.01067 A24 2.09349 -0.00003 0.00000 -0.00012 -0.00012 2.09336 A25 2.09553 -0.00001 0.00000 -0.00084 -0.00084 2.09469 A26 1.90674 -0.00003 0.00000 -0.00174 -0.00174 1.90500 A27 1.59793 -0.00001 0.00000 -0.00193 -0.00193 1.59600 A28 1.58586 0.00004 0.00000 -0.00003 -0.00003 1.58583 A29 1.72770 -0.00004 0.00000 -0.00168 -0.00168 1.72602 A30 2.04678 -0.00001 0.00000 -0.00223 -0.00223 2.04456 A31 1.30297 0.00005 0.00000 0.00064 0.00064 1.30362 A32 2.09347 0.00004 0.00000 0.00076 0.00075 2.09422 A33 2.09206 -0.00002 0.00000 0.00072 0.00072 2.09277 A34 2.01046 -0.00002 0.00000 0.00016 0.00016 2.01062 D1 0.11386 0.00000 0.00000 -0.00038 -0.00038 0.11348 D2 2.79554 0.00001 0.00000 0.00404 0.00404 2.79957 D3 -1.89184 0.00000 0.00000 -0.00072 -0.00072 -1.89256 D4 3.01577 0.00002 0.00000 0.00065 0.00065 3.01643 D5 -0.58573 0.00003 0.00000 0.00507 0.00507 -0.58066 D6 1.01008 0.00001 0.00000 0.00031 0.00031 1.01039 D7 -0.00173 0.00001 0.00000 0.00140 0.00140 -0.00032 D8 2.90445 0.00002 0.00000 0.00084 0.00084 2.90529 D9 -2.90533 0.00000 0.00000 0.00039 0.00039 -2.90493 D10 0.00085 0.00000 0.00000 -0.00017 -0.00017 0.00068 D11 -0.86294 -0.00002 0.00000 -0.00061 -0.00061 -0.86354 D12 1.27643 0.00001 0.00000 -0.00106 -0.00106 1.27537 D13 -2.99562 -0.00001 0.00000 -0.00096 -0.00096 -2.99657 D14 -3.05814 -0.00002 0.00000 -0.00083 -0.00083 -3.05898 D15 -0.91878 0.00001 0.00000 -0.00129 -0.00128 -0.92007 D16 1.09236 -0.00001 0.00000 -0.00119 -0.00118 1.09118 D17 0.57917 0.00000 0.00000 -0.00012 -0.00012 0.57905 D18 -3.01617 0.00001 0.00000 -0.00059 -0.00058 -3.01676 D19 -1.00793 -0.00002 0.00000 -0.00208 -0.00208 -1.01000 D20 -2.79947 0.00000 0.00000 -0.00071 -0.00071 -2.80018 D21 -0.11162 0.00002 0.00000 -0.00118 -0.00118 -0.11280 D22 1.89663 -0.00002 0.00000 -0.00267 -0.00267 1.89396 D23 -2.13056 0.00000 0.00000 -0.00092 -0.00092 -2.13148 D24 1.44154 -0.00001 0.00000 -0.00050 -0.00049 1.44105 D25 2.99509 -0.00002 0.00000 0.00204 0.00204 2.99714 D26 -1.27656 0.00001 0.00000 0.00175 0.00175 -1.27480 D27 0.86302 -0.00001 0.00000 0.00081 0.00081 0.86382 D28 -1.09211 -0.00002 0.00000 0.00168 0.00168 -1.09043 D29 0.91943 0.00001 0.00000 0.00139 0.00139 0.92082 D30 3.05900 -0.00001 0.00000 0.00044 0.00044 3.05945 D31 -2.19623 0.00002 0.00000 0.00132 0.00132 -2.19491 D32 -0.00043 0.00002 0.00000 0.00016 0.00016 -0.00027 D33 0.44014 0.00001 0.00000 -0.00053 -0.00053 0.43961 D34 -1.80776 0.00003 0.00000 0.00338 0.00338 -1.80437 D35 1.79107 0.00004 0.00000 -0.00069 -0.00069 1.79037 D36 -0.43997 0.00000 0.00000 0.00032 0.00032 -0.43965 D37 0.00061 -0.00001 0.00000 -0.00037 -0.00037 0.00024 D38 -2.24729 0.00002 0.00000 0.00354 0.00354 -2.24375 D39 1.35153 0.00003 0.00000 -0.00054 -0.00054 1.35100 D40 -1.78633 -0.00005 0.00000 -0.00385 -0.00385 -1.79018 D41 -1.34575 -0.00007 0.00000 -0.00454 -0.00454 -1.35029 D42 2.68953 -0.00004 0.00000 -0.00062 -0.00062 2.68891 D43 0.00517 -0.00003 0.00000 -0.00470 -0.00470 0.00047 D44 1.80221 0.00000 0.00000 -0.00044 -0.00044 1.80177 D45 2.24279 -0.00001 0.00000 -0.00113 -0.00113 2.24166 D46 -0.00511 0.00001 0.00000 0.00278 0.00278 -0.00233 D47 -2.68947 0.00002 0.00000 -0.00129 -0.00130 -2.69077 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-9.259281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323942 -0.700525 -0.286890 2 1 0 1.875359 -1.210124 -1.074790 3 6 0 0.445848 -1.434293 0.490390 4 1 0 0.395124 -2.513921 0.380029 5 1 0 0.124329 -1.065163 1.456873 6 6 0 1.321929 0.705537 -0.287202 7 1 0 1.872164 1.216293 -1.075187 8 6 0 0.442545 1.437486 0.490105 9 1 0 0.121267 1.067803 1.456439 10 1 0 0.388968 2.516947 0.379455 11 6 0 -1.575586 0.689919 -0.230437 12 1 0 -2.078074 1.231072 0.565054 13 1 0 -1.472346 1.231439 -1.163083 14 6 0 -1.572314 -0.696230 -0.229400 15 1 0 -1.468660 -1.238222 -1.161741 16 1 0 -2.072800 -1.238015 0.566952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088365 0.000000 3 C 1.383340 2.131558 0.000000 4 H 2.143802 2.451015 1.086439 0.000000 5 H 2.147729 3.081628 1.083383 1.825328 0.000000 6 C 1.406063 2.143907 2.439475 3.416002 2.758881 7 H 2.143863 2.426419 3.392788 4.267762 3.830313 8 C 2.439604 3.392888 2.871781 3.953224 2.701695 9 H 2.759095 3.830524 2.701682 3.749987 2.132969 10 H 3.416184 4.267932 3.953205 5.030871 3.749984 11 C 3.216175 4.028910 3.019613 3.810637 2.969350 12 H 4.003822 4.927287 3.671502 4.491761 3.304334 13 H 3.509904 4.144413 3.676896 4.460533 3.832483 14 C 2.896830 3.586812 2.266233 2.747038 2.420377 15 H 2.975417 3.345267 2.536399 2.734621 3.069967 16 H 3.543416 4.275985 2.527444 2.784515 2.376807 6 7 8 9 10 6 C 0.000000 7 H 1.088370 0.000000 8 C 1.383210 2.131402 0.000000 9 H 2.147815 3.081691 1.083369 0.000000 10 H 2.143840 2.451031 1.086439 1.825261 0.000000 11 C 2.898112 3.588544 2.269557 2.422324 2.751266 12 H 3.544368 4.277264 2.530168 2.378724 2.788228 13 H 2.975183 3.345699 2.538168 3.070550 2.737963 14 C 3.216354 4.029582 3.021604 2.970199 3.813376 15 H 3.511467 4.146473 3.679770 3.834121 4.464006 16 H 4.003893 4.927777 3.673034 3.304832 4.493907 11 12 13 14 15 11 C 0.000000 12 H 1.085424 0.000000 13 H 1.083388 1.831219 0.000000 14 C 1.386154 2.145097 2.144217 0.000000 15 H 2.143942 3.074185 2.469663 1.083402 0.000000 16 H 2.144757 2.469094 3.074373 1.085446 1.831219 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 1.320088 -0.706931 -0.289281 2 1 0 1.867825 -1.219065 -1.078104 3 6 0 0.439812 -1.436614 0.489375 4 1 0 0.383831 -2.515983 0.379030 5 1 0 0.121598 -1.066043 1.456400 6 6 0 1.324688 0.699125 -0.289504 7 1 0 1.876044 1.207341 -1.078347 8 6 0 0.450018 1.435149 0.489271 9 1 0 0.128569 1.066915 1.456102 10 1 0 0.401340 2.514857 0.378774 11 6 0 -1.572772 0.697134 -0.228047 12 1 0 -2.071420 1.240589 0.568289 13 1 0 -1.468496 1.238225 -1.160826 14 6 0 -1.576019 -0.689016 -0.227100 15 1 0 -1.476425 -1.231425 -1.159641 16 1 0 -2.077758 -1.228496 0.570028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472018 3.4646254 2.2594004 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1367043578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000190 -0.000147 -0.002254 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559728401 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051164 -0.000026604 -0.000008598 2 1 0.000012906 -0.000002638 0.000009472 3 6 0.000035442 -0.000026395 0.000011992 4 1 0.000001571 0.000003270 -0.000002874 5 1 -0.000010585 -0.000001924 -0.000056516 6 6 0.000015833 0.000026666 0.000004142 7 1 0.000011991 0.000006918 0.000007000 8 6 -0.000033117 0.000029547 0.000022921 9 1 -0.000028606 -0.000025797 -0.000064359 10 1 -0.000015912 -0.000012332 -0.000039420 11 6 0.000062707 0.000054011 0.000048897 12 1 -0.000005245 -0.000019406 0.000022935 13 1 0.000016000 0.000004848 0.000003470 14 6 -0.000027941 0.000008144 0.000032640 15 1 0.000054260 -0.000027437 0.000016356 16 1 -0.000038142 0.000009130 -0.000008060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064359 RMS 0.000028259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046427 RMS 0.000013555 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02310 0.00317 0.00666 0.01712 0.02157 Eigenvalues --- 0.02324 0.02387 0.02514 0.02696 0.03788 Eigenvalues --- 0.04294 0.04654 0.05086 0.05742 0.06064 Eigenvalues --- 0.06547 0.07744 0.08569 0.09971 0.10158 Eigenvalues --- 0.10685 0.11278 0.13913 0.15212 0.15479 Eigenvalues --- 0.15699 0.16601 0.18543 0.30258 0.31405 Eigenvalues --- 0.33609 0.34916 0.34930 0.35120 0.35124 Eigenvalues --- 0.35250 0.35489 0.35518 0.40632 0.44216 Eigenvalues --- 0.46081 0.46636 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D47 1 -0.53990 -0.47369 -0.22854 -0.21105 0.20737 D17 D20 R13 R7 A17 1 0.19748 0.19125 -0.18097 -0.16825 -0.13986 RFO step: Lambda0=1.730992860D-08 Lambda=-3.82283113D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040905 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R2 2.61413 -0.00001 0.00000 -0.00011 -0.00011 2.61402 R3 2.65707 0.00004 0.00000 0.00016 0.00016 2.65723 R4 2.05307 0.00000 0.00000 -0.00002 -0.00002 2.05305 R5 2.04730 -0.00002 0.00000 -0.00010 -0.00010 2.04720 R6 4.28256 0.00001 0.00000 0.00219 0.00219 4.28475 R7 4.57385 -0.00003 0.00000 -0.00060 -0.00060 4.57325 R8 2.05672 0.00000 0.00000 0.00001 0.00001 2.05673 R9 2.61389 0.00001 0.00000 0.00003 0.00003 2.61391 R10 2.04727 -0.00001 0.00000 -0.00004 -0.00004 2.04723 R11 2.05307 -0.00001 0.00000 -0.00003 -0.00003 2.05305 R12 4.28884 -0.00004 0.00000 -0.00122 -0.00122 4.28763 R13 4.57753 -0.00005 0.00000 -0.00066 -0.00066 4.57687 R14 4.49514 -0.00001 0.00000 0.00101 0.00101 4.49614 R15 2.05115 0.00001 0.00000 0.00005 0.00005 2.05120 R16 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 R17 2.61945 0.00002 0.00000 0.00000 0.00000 2.61945 R18 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 R19 2.05120 0.00001 0.00000 0.00002 0.00002 2.05122 A1 2.07146 0.00000 0.00000 -0.00001 -0.00001 2.07145 A2 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 A3 2.12898 0.00001 0.00000 0.00015 0.00015 2.12913 A4 2.09401 0.00000 0.00000 0.00024 0.00024 2.09425 A5 2.10471 0.00000 0.00000 0.00015 0.00015 2.10486 A6 1.78653 0.00000 0.00000 -0.00040 -0.00040 1.78613 A7 1.99912 0.00000 0.00000 0.00018 0.00018 1.99930 A8 1.82327 0.00001 0.00000 0.00036 0.00036 1.82362 A9 2.05864 0.00001 0.00000 0.00001 0.00001 2.05865 A10 2.12934 -0.00001 0.00000 -0.00003 -0.00003 2.12931 A11 2.07139 0.00000 0.00000 0.00001 0.00001 2.07140 A12 2.10507 -0.00002 0.00000 -0.00033 -0.00033 2.10475 A13 2.09426 0.00000 0.00000 -0.00001 -0.00001 2.09425 A14 1.78504 0.00001 0.00000 0.00022 0.00022 1.78526 A15 1.99903 0.00003 0.00000 0.00034 0.00034 1.99937 A16 1.82460 -0.00001 0.00000 -0.00046 -0.00046 1.82414 A17 1.48722 0.00000 0.00000 -0.00040 -0.00040 1.48682 A18 1.58556 0.00001 0.00000 0.00066 0.00066 1.58621 A19 1.59473 -0.00001 0.00000 -0.00020 -0.00020 1.59453 A20 1.90398 0.00001 0.00000 0.00035 0.00035 1.90433 A21 2.04290 -0.00001 0.00000 -0.00005 -0.00005 2.04285 A22 1.72524 0.00000 0.00000 0.00011 0.00011 1.72534 A23 2.01067 0.00001 0.00000 -0.00002 -0.00002 2.01065 A24 2.09336 -0.00002 0.00000 -0.00017 -0.00017 2.09319 A25 2.09469 0.00001 0.00000 -0.00016 -0.00016 2.09454 A26 1.90500 0.00000 0.00000 -0.00033 -0.00033 1.90467 A27 1.59600 -0.00002 0.00000 -0.00084 -0.00084 1.59516 A28 1.58583 0.00002 0.00000 0.00025 0.00025 1.58608 A29 1.72602 0.00000 0.00000 -0.00026 -0.00026 1.72576 A30 2.04456 -0.00003 0.00000 -0.00084 -0.00084 2.04372 A31 1.30362 0.00002 0.00000 0.00026 0.00026 1.30388 A32 2.09422 0.00002 0.00000 0.00019 0.00019 2.09441 A33 2.09277 -0.00001 0.00000 0.00009 0.00009 2.09287 A34 2.01062 0.00000 0.00000 0.00012 0.00012 2.01074 D1 0.11348 -0.00001 0.00000 -0.00056 -0.00056 0.11292 D2 2.79957 0.00000 0.00000 0.00093 0.00093 2.80050 D3 -1.89256 -0.00002 0.00000 -0.00084 -0.00084 -1.89340 D4 3.01643 0.00000 0.00000 0.00009 0.00009 3.01652 D5 -0.58066 0.00001 0.00000 0.00159 0.00159 -0.57908 D6 1.01039 -0.00001 0.00000 -0.00018 -0.00018 1.01021 D7 -0.00032 0.00000 0.00000 0.00047 0.00047 0.00015 D8 2.90529 0.00000 0.00000 0.00042 0.00042 2.90572 D9 -2.90493 -0.00001 0.00000 -0.00018 -0.00018 -2.90512 D10 0.00068 -0.00001 0.00000 -0.00023 -0.00023 0.00045 D11 -0.86354 0.00001 0.00000 0.00019 0.00019 -0.86335 D12 1.27537 0.00001 0.00000 -0.00004 -0.00004 1.27532 D13 -2.99657 0.00001 0.00000 0.00006 0.00006 -2.99651 D14 -3.05898 0.00000 0.00000 -0.00005 -0.00005 -3.05903 D15 -0.92007 0.00001 0.00000 -0.00029 -0.00029 -0.92036 D16 1.09118 0.00000 0.00000 -0.00018 -0.00018 1.09100 D17 0.57905 0.00000 0.00000 0.00009 0.00009 0.57914 D18 -3.01676 0.00001 0.00000 0.00019 0.00019 -3.01657 D19 -1.01000 0.00001 0.00000 -0.00024 -0.00024 -1.01024 D20 -2.80018 0.00000 0.00000 0.00005 0.00005 -2.80013 D21 -0.11280 0.00001 0.00000 0.00014 0.00014 -0.11265 D22 1.89396 0.00001 0.00000 -0.00028 -0.00028 1.89367 D23 -2.13148 -0.00001 0.00000 -0.00050 -0.00050 -2.13198 D24 1.44105 -0.00002 0.00000 -0.00052 -0.00052 1.44053 D25 2.99714 -0.00002 0.00000 0.00032 0.00032 2.99746 D26 -1.27480 0.00000 0.00000 0.00032 0.00032 -1.27449 D27 0.86382 0.00000 0.00000 0.00015 0.00015 0.86398 D28 -1.09043 -0.00002 0.00000 0.00020 0.00020 -1.09022 D29 0.92082 0.00000 0.00000 0.00020 0.00020 0.92102 D30 3.05945 0.00000 0.00000 0.00003 0.00003 3.05948 D31 -2.19491 0.00000 0.00000 0.00036 0.00036 -2.19456 D32 -0.00027 0.00000 0.00000 -0.00012 -0.00012 -0.00039 D33 0.43961 0.00000 0.00000 -0.00014 -0.00014 0.43947 D34 -1.80437 0.00002 0.00000 0.00107 0.00107 -1.80330 D35 1.79037 0.00002 0.00000 0.00002 0.00002 1.79039 D36 -0.43965 0.00000 0.00000 -0.00012 -0.00012 -0.43977 D37 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00009 D38 -2.24375 0.00002 0.00000 0.00107 0.00107 -2.24268 D39 1.35100 0.00002 0.00000 0.00001 0.00001 1.35101 D40 -1.79018 -0.00001 0.00000 -0.00109 -0.00109 -1.79127 D41 -1.35029 -0.00002 0.00000 -0.00112 -0.00112 -1.35141 D42 2.68891 0.00001 0.00000 0.00010 0.00010 2.68901 D43 0.00047 0.00000 0.00000 -0.00096 -0.00096 -0.00049 D44 1.80177 -0.00001 0.00000 -0.00020 -0.00020 1.80157 D45 2.24166 -0.00001 0.00000 -0.00023 -0.00023 2.24142 D46 -0.00233 0.00001 0.00000 0.00099 0.00099 -0.00134 D47 -2.69077 0.00001 0.00000 -0.00007 -0.00007 -2.69084 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.824892D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3833 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4061 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0864 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2662 -DE/DX = 0.0 ! ! R7 R(5,14) 2.4204 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3832 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0834 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0864 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2696 -DE/DX = 0.0 ! ! R13 R(9,11) 2.4223 -DE/DX = 0.0 ! ! R14 R(9,12) 2.3787 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3862 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6858 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9557 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.9817 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.9779 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5912 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.3608 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.5412 -DE/DX = 0.0 ! ! A8 A(4,3,14) 104.4654 -DE/DX = 0.0 ! ! A9 A(1,6,7) 117.9513 -DE/DX = 0.0 ! ! A10 A(1,6,8) 122.0022 -DE/DX = 0.0 ! ! A11 A(7,6,8) 118.6816 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.6117 -DE/DX = 0.0 ! ! A13 A(6,8,10) 119.9925 -DE/DX = 0.0 ! ! A14 A(6,8,11) 102.2755 -DE/DX = 0.0 ! ! A15 A(9,8,10) 114.5358 -DE/DX = 0.0 ! ! A16 A(10,8,11) 104.5419 -DE/DX = 0.0 ! ! A17 A(8,9,12) 85.2113 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.8456 -DE/DX = 0.0 ! ! A19 A(8,11,13) 91.3712 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.0899 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0497 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.8487 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2029 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9409 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.017 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.1484 -DE/DX = 0.0 ! ! A27 A(3,14,15) 91.444 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.8615 -DE/DX = 0.0 ! ! A29 A(5,14,11) 98.8938 -DE/DX = 0.0 ! ! A30 A(5,14,15) 117.1444 -DE/DX = 0.0 ! ! A31 A(5,14,16) 74.6919 -DE/DX = 0.0 ! ! A32 A(11,14,15) 119.99 -DE/DX = 0.0 ! ! A33 A(11,14,16) 119.9071 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.2 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 6.5019 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 160.4038 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -108.4356 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 172.8285 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.2696 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 57.891 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0185 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.4611 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.4405 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0391 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -49.4774 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 73.0733 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -171.6911 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -175.2666 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -52.7159 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 62.5198 -DE/DX = 0.0 ! ! D17 D(1,6,8,9) 33.177 -DE/DX = 0.0 ! ! D18 D(1,6,8,10) -172.8474 -DE/DX = 0.0 ! ! D19 D(1,6,8,11) -57.8689 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -160.4385 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -6.4628 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 108.5157 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.1247 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 82.566 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 171.7233 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -73.0408 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 49.4935 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -62.4768 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 52.7591 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 175.2934 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -125.7591 -DE/DX = 0.0 ! ! D32 D(8,11,14,3) -0.0157 -DE/DX = 0.0 ! ! D33 D(8,11,14,5) 25.1879 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -103.3829 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 102.5807 -DE/DX = 0.0 ! ! D36 D(9,11,14,3) -25.1901 -DE/DX = 0.0 ! ! D37 D(9,11,14,5) 0.0135 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.5573 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 77.4064 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) -102.5696 -DE/DX = 0.0 ! ! D41 D(12,11,14,5) -77.366 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 154.0631 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0268 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) 103.2338 -DE/DX = 0.0 ! ! D45 D(13,11,14,5) 128.4374 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.1334 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -154.1697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323942 -0.700525 -0.286890 2 1 0 1.875359 -1.210124 -1.074790 3 6 0 0.445848 -1.434293 0.490390 4 1 0 0.395124 -2.513921 0.380029 5 1 0 0.124329 -1.065163 1.456873 6 6 0 1.321929 0.705537 -0.287202 7 1 0 1.872164 1.216293 -1.075187 8 6 0 0.442545 1.437486 0.490105 9 1 0 0.121267 1.067803 1.456439 10 1 0 0.388968 2.516947 0.379455 11 6 0 -1.575586 0.689919 -0.230437 12 1 0 -2.078074 1.231072 0.565054 13 1 0 -1.472346 1.231439 -1.163083 14 6 0 -1.572314 -0.696230 -0.229400 15 1 0 -1.468660 -1.238222 -1.161741 16 1 0 -2.072800 -1.238015 0.566952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088365 0.000000 3 C 1.383340 2.131558 0.000000 4 H 2.143802 2.451015 1.086439 0.000000 5 H 2.147729 3.081628 1.083383 1.825328 0.000000 6 C 1.406063 2.143907 2.439475 3.416002 2.758881 7 H 2.143863 2.426419 3.392788 4.267762 3.830313 8 C 2.439604 3.392888 2.871781 3.953224 2.701695 9 H 2.759095 3.830524 2.701682 3.749987 2.132969 10 H 3.416184 4.267932 3.953205 5.030871 3.749984 11 C 3.216175 4.028910 3.019613 3.810637 2.969350 12 H 4.003822 4.927287 3.671502 4.491761 3.304334 13 H 3.509904 4.144413 3.676896 4.460533 3.832483 14 C 2.896830 3.586812 2.266233 2.747038 2.420377 15 H 2.975417 3.345267 2.536399 2.734621 3.069967 16 H 3.543416 4.275985 2.527444 2.784515 2.376807 6 7 8 9 10 6 C 0.000000 7 H 1.088370 0.000000 8 C 1.383210 2.131402 0.000000 9 H 2.147815 3.081691 1.083369 0.000000 10 H 2.143840 2.451031 1.086439 1.825261 0.000000 11 C 2.898112 3.588544 2.269557 2.422324 2.751266 12 H 3.544368 4.277264 2.530168 2.378724 2.788228 13 H 2.975183 3.345699 2.538168 3.070550 2.737963 14 C 3.216354 4.029582 3.021604 2.970199 3.813376 15 H 3.511467 4.146473 3.679770 3.834121 4.464006 16 H 4.003893 4.927777 3.673034 3.304832 4.493907 11 12 13 14 15 11 C 0.000000 12 H 1.085424 0.000000 13 H 1.083388 1.831219 0.000000 14 C 1.386154 2.145097 2.144217 0.000000 15 H 2.143942 3.074185 2.469663 1.083402 0.000000 16 H 2.144757 2.469094 3.074373 1.085446 1.831219 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 1.320088 -0.706931 -0.289281 2 1 0 1.867825 -1.219065 -1.078104 3 6 0 0.439812 -1.436614 0.489375 4 1 0 0.383831 -2.515983 0.379030 5 1 0 0.121598 -1.066043 1.456400 6 6 0 1.324688 0.699125 -0.289504 7 1 0 1.876044 1.207341 -1.078347 8 6 0 0.450018 1.435149 0.489271 9 1 0 0.128569 1.066915 1.456102 10 1 0 0.401340 2.514857 0.378774 11 6 0 -1.572772 0.697134 -0.228047 12 1 0 -2.071420 1.240589 0.568289 13 1 0 -1.468496 1.238225 -1.160826 14 6 0 -1.576019 -0.689016 -0.227100 15 1 0 -1.476425 -1.231425 -1.159641 16 1 0 -2.077758 -1.228496 0.570028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472018 3.4646254 2.2594004 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18574 -10.18569 -10.18150 -10.18091 -10.17595 Alpha occ. eigenvalues -- -10.17544 -0.80086 -0.73984 -0.71098 -0.61704 Alpha occ. eigenvalues -- -0.57551 -0.51407 -0.48452 -0.45796 -0.42119 Alpha occ. eigenvalues -- -0.40096 -0.39898 -0.36037 -0.34963 -0.33631 Alpha occ. eigenvalues -- -0.33593 -0.22203 -0.21966 Alpha virt. eigenvalues -- -0.00936 0.01836 0.09585 0.11007 0.12382 Alpha virt. eigenvalues -- 0.14392 0.14695 0.15213 0.17273 0.20384 Alpha virt. eigenvalues -- 0.20574 0.23990 0.24983 0.29101 0.32215 Alpha virt. eigenvalues -- 0.36299 0.42997 0.46055 0.49873 0.51923 Alpha virt. eigenvalues -- 0.55306 0.57554 0.57775 0.61242 0.62259 Alpha virt. eigenvalues -- 0.64238 0.65584 0.66630 0.67331 0.72514 Alpha virt. eigenvalues -- 0.74146 0.79792 0.83513 0.84250 0.84541 Alpha virt. eigenvalues -- 0.85260 0.85920 0.87548 0.92320 0.93580 Alpha virt. eigenvalues -- 0.94445 0.96576 0.99278 1.04262 1.05177 Alpha virt. eigenvalues -- 1.09818 1.12866 1.22311 1.26626 1.31187 Alpha virt. eigenvalues -- 1.35346 1.39624 1.44393 1.47253 1.51806 Alpha virt. eigenvalues -- 1.57862 1.59842 1.66607 1.77816 1.81854 Alpha virt. eigenvalues -- 1.84329 1.89718 1.89853 1.91542 1.93681 Alpha virt. eigenvalues -- 1.98076 1.98504 2.02459 2.03358 2.04982 Alpha virt. eigenvalues -- 2.10778 2.14510 2.18617 2.19248 2.22220 Alpha virt. eigenvalues -- 2.22733 2.34922 2.35329 2.37739 2.37831 Alpha virt. eigenvalues -- 2.42270 2.44216 2.44625 2.46105 2.47781 Alpha virt. eigenvalues -- 2.50407 2.53705 2.54261 2.58640 2.60643 Alpha virt. eigenvalues -- 2.60723 2.67994 2.72237 2.74595 2.76644 Alpha virt. eigenvalues -- 2.79385 2.86553 2.92976 2.93598 3.02590 Alpha virt. eigenvalues -- 3.14834 3.20472 3.24224 3.29054 3.35184 Alpha virt. eigenvalues -- 3.35708 3.45488 3.49375 3.53291 3.70032 Alpha virt. eigenvalues -- 3.77393 4.17002 4.34429 4.39500 4.45130 Alpha virt. eigenvalues -- 4.66327 4.75596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759482 0.379920 0.561422 -0.027116 -0.029712 0.539172 2 H 0.379920 0.647659 -0.057823 -0.008155 0.005578 -0.043385 3 C 0.561422 -0.057823 4.984696 0.372304 0.383759 -0.048577 4 H -0.027116 -0.008155 0.372304 0.609390 -0.044624 0.005868 5 H -0.029712 0.005578 0.383759 -0.044624 0.597431 -0.013881 6 C 0.539172 -0.043385 -0.048577 0.005868 -0.013881 4.758998 7 H -0.043404 -0.008684 0.006476 -0.000167 -0.000002 0.379915 8 C -0.048598 0.006477 -0.028492 0.000340 0.005053 0.561554 9 H -0.013879 -0.000002 0.005047 -0.000078 0.004012 -0.029729 10 H 0.005864 -0.000167 0.000339 -0.000009 -0.000078 -0.027089 11 C -0.022154 -0.000084 -0.014210 0.001024 -0.006543 -0.013638 12 H 0.000577 0.000006 0.000869 -0.000028 0.000510 0.000198 13 H 0.000386 -0.000007 0.000633 -0.000026 -0.000008 -0.002577 14 C -0.013821 0.000548 0.092994 -0.005101 -0.013394 -0.022069 15 H -0.002611 0.000450 -0.007119 -0.000964 0.000938 0.000380 16 H 0.000209 -0.000049 -0.008534 0.000443 -0.003488 0.000579 7 8 9 10 11 12 1 C -0.043404 -0.048598 -0.013879 0.005864 -0.022154 0.000577 2 H -0.008684 0.006477 -0.000002 -0.000167 -0.000084 0.000006 3 C 0.006476 -0.028492 0.005047 0.000339 -0.014210 0.000869 4 H -0.000167 0.000340 -0.000078 -0.000009 0.001024 -0.000028 5 H -0.000002 0.005053 0.004012 -0.000078 -0.006543 0.000510 6 C 0.379915 0.561554 -0.029729 -0.027089 -0.013638 0.000198 7 H 0.647661 -0.057821 0.005579 -0.008153 0.000548 -0.000049 8 C -0.057821 4.984555 0.383727 0.372328 0.092763 -0.008445 9 H 0.005579 0.383727 0.597439 -0.044651 -0.013256 -0.003456 10 H -0.008153 0.372328 -0.044651 0.609366 -0.005045 0.000443 11 C 0.000548 0.092763 -0.013256 -0.005045 4.927295 0.387456 12 H -0.000049 -0.008445 -0.003456 0.000443 0.387456 0.603599 13 H 0.000448 -0.007029 0.000926 -0.000950 0.393038 -0.043987 14 C -0.000082 -0.014110 -0.006505 0.001014 0.561755 -0.038303 15 H -0.000007 0.000638 -0.000007 -0.000026 -0.034482 0.005055 16 H 0.000006 0.000865 0.000508 -0.000028 -0.038299 -0.009188 13 14 15 16 1 C 0.000386 -0.013821 -0.002611 0.000209 2 H -0.000007 0.000548 0.000450 -0.000049 3 C 0.000633 0.092994 -0.007119 -0.008534 4 H -0.000026 -0.005101 -0.000964 0.000443 5 H -0.000008 -0.013394 0.000938 -0.003488 6 C -0.002577 -0.022069 0.000380 0.000579 7 H 0.000448 -0.000082 -0.000007 0.000006 8 C -0.007029 -0.014110 0.000638 0.000865 9 H 0.000926 -0.006505 -0.000007 0.000508 10 H -0.000950 0.001014 -0.000026 -0.000028 11 C 0.393038 0.561755 -0.034482 -0.038299 12 H -0.043987 -0.038303 0.005055 -0.009188 13 H 0.585532 -0.034479 -0.008939 0.005056 14 C -0.034479 4.927383 0.393066 0.387414 15 H -0.008939 0.393066 0.585563 -0.043975 16 H 0.005056 0.387414 -0.043975 0.603691 Mulliken charges: 1 1 C -0.045737 2 H 0.077719 3 C -0.243784 4 H 0.096897 5 H 0.114448 6 C -0.045717 7 H 0.077736 8 C -0.243806 9 H 0.114324 10 H 0.096841 11 C -0.216169 12 H 0.104743 13 H 0.111983 14 C -0.216309 15 H 0.112040 16 H 0.104789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031982 3 C -0.032439 6 C 0.032020 8 C -0.032641 11 C 0.000558 14 C 0.000520 Electronic spatial extent (au): = 614.2878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3945 Y= -0.0002 Z= 0.0171 Tot= 0.3949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5634 YY= -35.6630 ZZ= -36.7434 XY= 0.0175 XZ= -2.5240 YZ= 0.0086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9068 YY= 1.9936 ZZ= 0.9132 XY= 0.0175 XZ= -2.5240 YZ= 0.0086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5622 YYY= 0.0097 ZZZ= 0.2014 XYY= -1.0705 XXY= -0.0044 XXZ= -1.8429 XZZ= -1.1705 YZZ= 0.0021 YYZ= -1.1092 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.8417 YYYY= -313.8392 ZZZZ= -103.0037 XXXY= 0.0790 XXXZ= -16.3060 YYYX= 0.0803 YYYZ= 0.0459 ZZZX= -2.6307 ZZZY= 0.0082 XXYY= -122.1760 XXZZ= -82.7864 YYZZ= -72.0174 XXYZ= 0.0240 YYXZ= -4.0493 ZZXY= 0.0034 N-N= 2.241367043578D+02 E-N=-9.904463706127D+02 KE= 2.321857640210D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RB3LYP|6-31G(d,p)|C6H10|AM2912|23-J an-2015|0||# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d,p) geom= connectivity||DA_TS_B3LYP_OPT||0,1|C,1.3239419254,-0.7005245056,-0.286 8896836|H,1.8753589835,-1.2101243575,-1.0747896438|C,0.445847958,-1.43 42925619,0.4903901615|H,0.3951240679,-2.5139206587,0.3800287551|H,0.12 43293783,-1.0651634623,1.4568729763|C,1.321928637,0.7055372359,-0.2872 021628|H,1.8721639345,1.21629282,-1.0751870333|C,0.4425454472,1.437486 2203,0.4901045788|H,0.1212670048,1.0678033408,1.4564393084|H,0.3889679 855,2.5169466981,0.3794547032|C,-1.5755857079,0.689919488,-0.230436652 4|H,-2.0780742886,1.2310720879,0.5650536294|H,-1.472346377,1.231438772 2,-1.1630827209|C,-1.5723142956,-0.6962299976,-0.2293995271|H,-1.46865 96149,-1.2382215613,-1.1617405373|H,-2.0727997082,-1.2380154282,0.5669 522484||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5597284|RMSD=4.080e -009|RMSF=2.826e-005|Dipole=-0.1552312,-0.0008124,0.0064681|Quadrupole =-2.1550614,1.4822187,0.6728427,-0.0042746,-1.8811359,-0.0025092|PG=C0 1 [X(C6H10)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 11:56:55 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_OPT.chk" --------------- DA_TS_B3LYP_OPT --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3239419254,-0.7005245056,-0.2868896836 H,0,1.8753589835,-1.2101243575,-1.0747896438 C,0,0.445847958,-1.4342925619,0.4903901615 H,0,0.3951240679,-2.5139206587,0.3800287551 H,0,0.1243293783,-1.0651634623,1.4568729763 C,0,1.321928637,0.7055372359,-0.2872021628 H,0,1.8721639345,1.21629282,-1.0751870333 C,0,0.4425454472,1.4374862203,0.4901045788 H,0,0.1212670048,1.0678033408,1.4564393084 H,0,0.3889679855,2.5169466981,0.3794547032 C,0,-1.5755857079,0.689919488,-0.2304366524 H,0,-2.0780742886,1.2310720879,0.5650536294 H,0,-1.472346377,1.2314387722,-1.1630827209 C,0,-1.5723142956,-0.6962299976,-0.2293995271 H,0,-1.4686596149,-1.2382215613,-1.1617405373 H,0,-2.0727997082,-1.2380154282,0.5669522484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3833 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4061 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2662 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.4204 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3832 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0834 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2696 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.4223 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.3787 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3862 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6858 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.9557 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.9817 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9779 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.5912 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 102.3608 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.5412 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 104.4654 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 117.9513 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 122.0022 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 118.6816 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 120.6117 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 119.9925 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 102.2755 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 114.5358 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 104.5419 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 85.2113 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 90.8456 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 91.3712 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.0899 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0497 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.8487 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.2029 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 119.9409 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.017 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.1484 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 91.444 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 90.8615 calculate D2E/DX2 analytically ! ! A29 A(5,14,11) 98.8938 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 117.1444 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 74.6919 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 119.99 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 119.9071 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.2 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 6.5019 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 160.4038 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -108.4356 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 172.8285 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.2696 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 57.891 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0185 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.4611 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -166.4405 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0391 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) -49.4774 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 73.0733 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -171.6911 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) -175.2666 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -52.7159 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 62.5198 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,9) 33.177 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,10) -172.8474 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,11) -57.8689 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -160.4385 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -6.4628 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 108.5157 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -122.1247 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 82.566 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 171.7233 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -73.0408 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 49.4935 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -62.4768 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 52.7591 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 175.2934 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -125.7591 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,3) -0.0157 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,5) 25.1879 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -103.3829 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 102.5807 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,3) -25.1901 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,5) 0.0135 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -128.5573 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 77.4064 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) -102.5696 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,5) -77.366 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 154.0631 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0268 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) 103.2338 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,5) 128.4374 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.1334 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -154.1697 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323942 -0.700525 -0.286890 2 1 0 1.875359 -1.210124 -1.074790 3 6 0 0.445848 -1.434293 0.490390 4 1 0 0.395124 -2.513921 0.380029 5 1 0 0.124329 -1.065163 1.456873 6 6 0 1.321929 0.705537 -0.287202 7 1 0 1.872164 1.216293 -1.075187 8 6 0 0.442545 1.437486 0.490105 9 1 0 0.121267 1.067803 1.456439 10 1 0 0.388968 2.516947 0.379455 11 6 0 -1.575586 0.689919 -0.230437 12 1 0 -2.078074 1.231072 0.565054 13 1 0 -1.472346 1.231439 -1.163083 14 6 0 -1.572314 -0.696230 -0.229400 15 1 0 -1.468660 -1.238222 -1.161741 16 1 0 -2.072800 -1.238015 0.566952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088365 0.000000 3 C 1.383340 2.131558 0.000000 4 H 2.143802 2.451015 1.086439 0.000000 5 H 2.147729 3.081628 1.083383 1.825328 0.000000 6 C 1.406063 2.143907 2.439475 3.416002 2.758881 7 H 2.143863 2.426419 3.392788 4.267762 3.830313 8 C 2.439604 3.392888 2.871781 3.953224 2.701695 9 H 2.759095 3.830524 2.701682 3.749987 2.132969 10 H 3.416184 4.267932 3.953205 5.030871 3.749984 11 C 3.216175 4.028910 3.019613 3.810637 2.969350 12 H 4.003822 4.927287 3.671502 4.491761 3.304334 13 H 3.509904 4.144413 3.676896 4.460533 3.832483 14 C 2.896830 3.586812 2.266233 2.747038 2.420377 15 H 2.975417 3.345267 2.536399 2.734621 3.069967 16 H 3.543416 4.275985 2.527444 2.784515 2.376807 6 7 8 9 10 6 C 0.000000 7 H 1.088370 0.000000 8 C 1.383210 2.131402 0.000000 9 H 2.147815 3.081691 1.083369 0.000000 10 H 2.143840 2.451031 1.086439 1.825261 0.000000 11 C 2.898112 3.588544 2.269557 2.422324 2.751266 12 H 3.544368 4.277264 2.530168 2.378724 2.788228 13 H 2.975183 3.345699 2.538168 3.070550 2.737963 14 C 3.216354 4.029582 3.021604 2.970199 3.813376 15 H 3.511467 4.146473 3.679770 3.834121 4.464006 16 H 4.003893 4.927777 3.673034 3.304832 4.493907 11 12 13 14 15 11 C 0.000000 12 H 1.085424 0.000000 13 H 1.083388 1.831219 0.000000 14 C 1.386154 2.145097 2.144217 0.000000 15 H 2.143942 3.074185 2.469663 1.083402 0.000000 16 H 2.144757 2.469094 3.074373 1.085446 1.831219 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 1.320088 -0.706931 -0.289281 2 1 0 1.867825 -1.219065 -1.078104 3 6 0 0.439812 -1.436614 0.489375 4 1 0 0.383831 -2.515983 0.379030 5 1 0 0.121598 -1.066043 1.456400 6 6 0 1.324688 0.699125 -0.289504 7 1 0 1.876044 1.207341 -1.078347 8 6 0 0.450018 1.435149 0.489271 9 1 0 0.128569 1.066915 1.456102 10 1 0 0.401340 2.514857 0.378774 11 6 0 -1.572772 0.697134 -0.228047 12 1 0 -2.071420 1.240589 0.568289 13 1 0 -1.468496 1.238225 -1.160826 14 6 0 -1.576019 -0.689016 -0.227100 15 1 0 -1.476425 -1.231425 -1.159641 16 1 0 -2.077758 -1.228496 0.570028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472018 3.4646254 2.2594004 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1367043578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\DA_TS_B3LYP_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=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559728401 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50119915. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.16D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.54D+01 7.98D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.11D-01 8.67D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.43D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.03D-07 6.69D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 7.37D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 4.70D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.80 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18574 -10.18569 -10.18150 -10.18091 -10.17595 Alpha occ. eigenvalues -- -10.17544 -0.80086 -0.73984 -0.71098 -0.61704 Alpha occ. eigenvalues -- -0.57551 -0.51407 -0.48452 -0.45796 -0.42119 Alpha occ. eigenvalues -- -0.40096 -0.39898 -0.36037 -0.34963 -0.33631 Alpha occ. eigenvalues -- -0.33593 -0.22203 -0.21966 Alpha virt. eigenvalues -- -0.00936 0.01836 0.09585 0.11007 0.12382 Alpha virt. eigenvalues -- 0.14392 0.14695 0.15213 0.17273 0.20384 Alpha virt. eigenvalues -- 0.20574 0.23990 0.24983 0.29101 0.32215 Alpha virt. eigenvalues -- 0.36299 0.42997 0.46055 0.49873 0.51923 Alpha virt. eigenvalues -- 0.55306 0.57554 0.57775 0.61242 0.62259 Alpha virt. eigenvalues -- 0.64238 0.65584 0.66630 0.67331 0.72514 Alpha virt. eigenvalues -- 0.74146 0.79792 0.83513 0.84250 0.84541 Alpha virt. eigenvalues -- 0.85260 0.85920 0.87548 0.92320 0.93580 Alpha virt. eigenvalues -- 0.94445 0.96576 0.99278 1.04262 1.05177 Alpha virt. eigenvalues -- 1.09818 1.12866 1.22311 1.26626 1.31187 Alpha virt. eigenvalues -- 1.35346 1.39624 1.44393 1.47253 1.51806 Alpha virt. eigenvalues -- 1.57862 1.59842 1.66607 1.77816 1.81854 Alpha virt. eigenvalues -- 1.84329 1.89718 1.89853 1.91542 1.93681 Alpha virt. eigenvalues -- 1.98076 1.98504 2.02459 2.03358 2.04982 Alpha virt. eigenvalues -- 2.10778 2.14510 2.18617 2.19248 2.22220 Alpha virt. eigenvalues -- 2.22733 2.34922 2.35329 2.37739 2.37831 Alpha virt. eigenvalues -- 2.42270 2.44216 2.44625 2.46105 2.47781 Alpha virt. eigenvalues -- 2.50407 2.53705 2.54261 2.58640 2.60643 Alpha virt. eigenvalues -- 2.60723 2.67994 2.72237 2.74595 2.76644 Alpha virt. eigenvalues -- 2.79385 2.86553 2.92976 2.93598 3.02590 Alpha virt. eigenvalues -- 3.14834 3.20472 3.24224 3.29054 3.35184 Alpha virt. eigenvalues -- 3.35708 3.45488 3.49375 3.53291 3.70032 Alpha virt. eigenvalues -- 3.77393 4.17002 4.34429 4.39500 4.45130 Alpha virt. eigenvalues -- 4.66327 4.75596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759482 0.379920 0.561422 -0.027116 -0.029712 0.539172 2 H 0.379920 0.647659 -0.057823 -0.008155 0.005578 -0.043385 3 C 0.561422 -0.057823 4.984697 0.372304 0.383759 -0.048577 4 H -0.027116 -0.008155 0.372304 0.609390 -0.044624 0.005868 5 H -0.029712 0.005578 0.383759 -0.044624 0.597431 -0.013881 6 C 0.539172 -0.043385 -0.048577 0.005868 -0.013881 4.758997 7 H -0.043404 -0.008684 0.006476 -0.000167 -0.000002 0.379915 8 C -0.048598 0.006477 -0.028492 0.000340 0.005053 0.561554 9 H -0.013879 -0.000002 0.005047 -0.000078 0.004012 -0.029729 10 H 0.005864 -0.000167 0.000339 -0.000009 -0.000078 -0.027089 11 C -0.022154 -0.000084 -0.014210 0.001024 -0.006543 -0.013638 12 H 0.000577 0.000006 0.000869 -0.000028 0.000510 0.000198 13 H 0.000386 -0.000007 0.000633 -0.000026 -0.000008 -0.002577 14 C -0.013821 0.000548 0.092994 -0.005101 -0.013394 -0.022069 15 H -0.002611 0.000450 -0.007119 -0.000964 0.000938 0.000380 16 H 0.000209 -0.000049 -0.008534 0.000443 -0.003488 0.000579 7 8 9 10 11 12 1 C -0.043404 -0.048598 -0.013879 0.005864 -0.022154 0.000577 2 H -0.008684 0.006477 -0.000002 -0.000167 -0.000084 0.000006 3 C 0.006476 -0.028492 0.005047 0.000339 -0.014210 0.000869 4 H -0.000167 0.000340 -0.000078 -0.000009 0.001024 -0.000028 5 H -0.000002 0.005053 0.004012 -0.000078 -0.006543 0.000510 6 C 0.379915 0.561554 -0.029729 -0.027089 -0.013638 0.000198 7 H 0.647661 -0.057821 0.005579 -0.008153 0.000548 -0.000049 8 C -0.057821 4.984555 0.383727 0.372328 0.092763 -0.008445 9 H 0.005579 0.383727 0.597439 -0.044651 -0.013256 -0.003456 10 H -0.008153 0.372328 -0.044651 0.609366 -0.005045 0.000443 11 C 0.000548 0.092763 -0.013256 -0.005045 4.927296 0.387456 12 H -0.000049 -0.008445 -0.003456 0.000443 0.387456 0.603599 13 H 0.000448 -0.007029 0.000926 -0.000950 0.393038 -0.043987 14 C -0.000082 -0.014110 -0.006505 0.001014 0.561755 -0.038303 15 H -0.000007 0.000638 -0.000007 -0.000026 -0.034482 0.005055 16 H 0.000006 0.000865 0.000508 -0.000028 -0.038299 -0.009188 13 14 15 16 1 C 0.000386 -0.013821 -0.002611 0.000209 2 H -0.000007 0.000548 0.000450 -0.000049 3 C 0.000633 0.092994 -0.007119 -0.008534 4 H -0.000026 -0.005101 -0.000964 0.000443 5 H -0.000008 -0.013394 0.000938 -0.003488 6 C -0.002577 -0.022069 0.000380 0.000579 7 H 0.000448 -0.000082 -0.000007 0.000006 8 C -0.007029 -0.014110 0.000638 0.000865 9 H 0.000926 -0.006505 -0.000007 0.000508 10 H -0.000950 0.001014 -0.000026 -0.000028 11 C 0.393038 0.561755 -0.034482 -0.038299 12 H -0.043987 -0.038303 0.005055 -0.009188 13 H 0.585532 -0.034479 -0.008939 0.005056 14 C -0.034479 4.927383 0.393066 0.387414 15 H -0.008939 0.393066 0.585563 -0.043975 16 H 0.005056 0.387414 -0.043975 0.603691 Mulliken charges: 1 1 C -0.045737 2 H 0.077719 3 C -0.243785 4 H 0.096897 5 H 0.114448 6 C -0.045717 7 H 0.077736 8 C -0.243806 9 H 0.114324 10 H 0.096841 11 C -0.216169 12 H 0.104743 13 H 0.111983 14 C -0.216310 15 H 0.112041 16 H 0.104789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031983 3 C -0.032439 6 C 0.032020 8 C -0.032641 11 C 0.000558 14 C 0.000520 APT charges: 1 1 C -0.062895 2 H 0.007242 3 C 0.065179 4 H 0.002950 5 H -0.003084 6 C -0.061762 7 H 0.007161 8 C 0.064389 9 H -0.002987 10 H 0.002911 11 C -0.010909 12 H 0.005523 13 H -0.004276 14 C -0.010515 15 H -0.004356 16 H 0.005428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055654 3 C 0.065045 6 C -0.054600 8 C 0.064314 11 C -0.009662 14 C -0.009443 Electronic spatial extent (au): = 614.2878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3945 Y= -0.0002 Z= 0.0171 Tot= 0.3949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5634 YY= -35.6630 ZZ= -36.7434 XY= 0.0175 XZ= -2.5240 YZ= 0.0086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9068 YY= 1.9936 ZZ= 0.9132 XY= 0.0175 XZ= -2.5240 YZ= 0.0086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5622 YYY= 0.0097 ZZZ= 0.2014 XYY= -1.0705 XXY= -0.0044 XXZ= -1.8429 XZZ= -1.1705 YZZ= 0.0021 YYZ= -1.1092 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.8417 YYYY= -313.8392 ZZZZ= -103.0037 XXXY= 0.0790 XXXZ= -16.3060 YYYX= 0.0803 YYYZ= 0.0459 ZZZX= -2.6307 ZZZY= 0.0082 XXYY= -122.1760 XXZZ= -82.7864 YYZZ= -72.0174 XXYZ= 0.0240 YYXZ= -4.0493 ZZXY= 0.0034 N-N= 2.241367043578D+02 E-N=-9.904463715397D+02 KE= 2.321857643000D+02 Exact polarizability: 76.886 0.025 81.346 -6.682 0.026 51.162 Approx polarizability: 132.825 0.014 139.307 -12.051 0.051 75.713 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 --- -527.5503 -3.7565 -0.0002 0.0007 0.0009 10.1029 Low frequencies --- 20.1297 135.4556 204.4600 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.8581514 3.1865881 0.8247502 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 -- -527.5500 135.3950 204.4487 Red. masses -- 8.2105 2.1635 3.9900 Frc consts -- 1.3463 0.0234 0.0983 IR Inten -- 5.7191 0.7500 1.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 2 1 -0.09 0.01 -0.10 0.03 0.09 -0.08 0.20 -0.04 0.13 3 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 4 1 0.23 -0.10 0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 5 1 -0.18 0.04 -0.14 0.10 -0.13 -0.02 0.00 -0.07 0.01 6 6 0.01 0.07 0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 7 1 -0.09 -0.01 -0.10 -0.03 0.09 0.08 -0.21 -0.04 -0.13 8 6 0.36 0.12 0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 9 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 -0.07 -0.01 10 1 0.24 0.10 0.06 -0.10 -0.05 0.13 -0.31 -0.13 -0.15 11 6 -0.38 -0.10 -0.12 0.09 0.04 -0.16 0.07 0.16 0.12 12 1 0.09 0.05 0.06 0.06 0.29 -0.35 0.04 0.03 0.21 13 1 0.13 0.04 0.02 0.20 -0.20 -0.29 -0.08 0.29 0.18 14 6 -0.38 0.11 -0.12 -0.09 0.05 0.16 -0.07 0.16 -0.12 15 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 0.08 0.29 -0.18 16 1 0.09 -0.05 0.06 -0.06 0.29 0.35 -0.04 0.03 -0.20 4 5 6 A A A Frequencies -- 284.4513 375.8412 406.1261 Red. masses -- 2.7099 2.5588 2.8836 Frc consts -- 0.1292 0.2130 0.2802 IR Inten -- 0.3602 0.0991 2.4891 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 1 0.37 0.03 0.22 0.15 -0.12 0.07 0.14 0.02 0.16 3 6 -0.05 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.04 -0.02 4 1 -0.03 -0.03 -0.28 -0.06 0.20 0.33 0.12 0.03 0.08 5 1 -0.14 -0.15 -0.15 0.01 0.47 -0.06 -0.29 0.10 -0.13 6 6 0.15 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 7 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.14 0.02 -0.16 8 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 9 1 -0.14 0.15 -0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 10 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 -0.12 0.02 -0.07 11 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.24 -0.10 0.07 12 1 0.01 0.00 0.14 -0.04 0.01 0.02 0.31 -0.04 0.06 13 1 -0.27 0.00 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 14 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 15 1 -0.26 0.01 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 16 1 0.01 0.00 0.14 -0.04 -0.01 0.02 -0.31 -0.04 -0.06 7 8 9 A A A Frequencies -- 490.6779 590.9009 621.7592 Red. masses -- 2.4947 1.9906 1.0941 Frc consts -- 0.3539 0.4095 0.2492 IR Inten -- 0.5744 0.0200 1.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 1 0.39 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 -0.01 3 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 4 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 5 1 -0.31 -0.09 -0.14 -0.08 -0.47 0.21 -0.02 0.02 0.00 6 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 7 1 -0.39 -0.04 -0.34 0.21 0.01 -0.10 -0.04 -0.01 -0.01 8 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 9 1 0.31 -0.09 0.15 0.07 -0.48 -0.21 -0.02 -0.02 0.00 10 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 11 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.45 -0.06 0.24 13 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 14 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 16 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 0.44 0.05 0.24 10 11 12 A A A Frequencies -- 697.3564 781.9563 812.7208 Red. masses -- 1.2112 1.5021 1.1190 Frc consts -- 0.3470 0.5412 0.4355 IR Inten -- 22.4541 0.5491 0.1630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 1 0.37 -0.05 0.30 -0.11 0.02 -0.14 -0.04 -0.02 0.00 3 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.03 4 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 5 1 -0.20 0.12 -0.14 0.31 -0.13 0.19 -0.32 0.15 -0.19 6 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 7 1 0.37 0.05 0.30 0.11 0.02 0.14 -0.04 0.02 0.00 8 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.02 -0.03 9 1 -0.20 -0.12 -0.14 -0.32 -0.13 -0.19 -0.31 -0.14 -0.19 10 1 0.32 0.09 0.28 0.42 0.10 0.31 -0.28 -0.04 -0.07 11 6 0.02 0.00 0.02 0.04 -0.02 0.01 0.02 -0.04 0.02 12 1 -0.02 -0.01 0.00 0.11 -0.01 0.05 0.34 0.14 0.09 13 1 0.02 0.00 0.02 0.03 0.02 0.03 0.33 -0.05 0.06 14 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 15 1 0.02 0.00 0.01 -0.02 0.02 -0.03 0.33 0.05 0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 13 14 15 A A A Frequencies -- 851.1116 908.6199 948.1051 Red. masses -- 1.0296 1.1512 1.3727 Frc consts -- 0.4394 0.5600 0.7270 IR Inten -- 0.2750 13.0246 17.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.05 0.06 -0.03 2 1 0.00 -0.01 0.00 0.02 -0.03 0.04 0.22 -0.10 0.27 3 6 0.00 0.00 0.00 0.03 0.00 0.01 0.02 0.09 0.03 4 1 -0.08 0.01 -0.03 -0.28 0.04 -0.16 0.10 0.13 -0.42 5 1 -0.07 0.03 -0.04 -0.27 0.05 -0.12 0.03 -0.28 0.18 6 6 0.00 0.01 0.00 0.02 0.00 0.01 -0.05 -0.06 -0.03 7 1 0.00 0.01 0.00 -0.02 -0.03 -0.04 0.22 0.10 0.27 8 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.02 -0.09 0.03 9 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 0.04 0.28 0.18 10 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 0.10 -0.13 -0.42 11 6 0.01 -0.01 -0.02 0.07 0.01 0.02 -0.02 -0.01 -0.01 12 1 -0.12 -0.43 0.18 -0.33 -0.12 -0.14 0.15 0.04 0.06 13 1 0.09 0.43 0.25 -0.36 -0.12 -0.11 0.10 0.05 0.03 14 6 0.01 0.01 -0.02 -0.07 0.01 -0.02 -0.02 0.01 -0.01 15 1 0.08 -0.43 0.25 0.36 -0.12 0.11 0.10 -0.05 0.03 16 1 -0.12 0.43 0.18 0.33 -0.12 0.14 0.14 -0.04 0.05 16 17 18 A A A Frequencies -- 969.8730 983.0349 987.8276 Red. masses -- 1.2717 1.2881 1.1542 Frc consts -- 0.7048 0.7334 0.6636 IR Inten -- 0.6009 1.7571 2.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 -0.01 2 1 -0.31 0.07 -0.17 -0.23 0.03 -0.16 0.09 0.01 0.04 3 6 -0.01 0.06 -0.05 -0.05 0.01 -0.03 -0.04 0.01 -0.03 4 1 0.54 0.03 0.01 0.29 -0.04 0.17 0.18 -0.02 0.07 5 1 -0.22 -0.06 -0.08 0.21 -0.02 0.07 0.20 -0.05 0.08 6 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 -0.01 0.01 7 1 -0.31 -0.07 -0.17 0.23 0.03 0.16 -0.09 0.01 -0.05 8 6 -0.01 -0.06 -0.05 0.06 0.00 0.04 0.04 0.01 0.03 9 1 -0.21 0.06 -0.07 -0.23 -0.02 -0.08 -0.22 -0.04 -0.08 10 1 0.54 -0.03 0.01 -0.29 -0.04 -0.18 -0.18 -0.02 -0.08 11 6 0.00 0.00 0.01 0.05 0.02 0.04 0.05 0.01 -0.03 12 1 0.03 0.00 0.02 -0.44 -0.06 -0.20 0.25 -0.06 0.14 13 1 0.08 0.03 0.04 0.01 -0.07 -0.02 -0.54 -0.01 -0.12 14 6 0.00 0.00 0.01 -0.04 0.02 -0.04 -0.05 0.01 0.04 15 1 0.08 -0.03 0.04 -0.03 -0.07 0.01 0.54 -0.01 0.12 16 1 0.03 0.00 0.02 0.43 -0.06 0.19 -0.25 -0.06 -0.14 19 20 21 A A A Frequencies -- 1005.6043 1013.0915 1106.4071 Red. masses -- 1.1890 1.1328 1.6640 Frc consts -- 0.7084 0.6850 1.2001 IR Inten -- 27.0446 6.2008 1.5825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.04 -0.01 -0.05 -0.08 0.10 0.06 2 1 0.05 0.08 -0.01 0.41 -0.08 0.32 0.16 0.54 -0.03 3 6 -0.06 -0.02 -0.04 -0.02 0.02 0.01 0.07 0.03 -0.05 4 1 0.12 -0.06 0.20 -0.03 0.03 -0.08 -0.14 0.05 -0.03 5 1 0.44 0.02 0.12 0.33 -0.10 0.17 0.17 0.24 -0.10 6 6 0.00 0.01 0.01 0.04 -0.01 0.05 -0.08 -0.10 0.07 7 1 0.08 -0.07 0.01 -0.41 -0.08 -0.33 0.17 -0.55 -0.03 8 6 -0.06 0.02 -0.03 0.01 0.02 -0.01 0.07 -0.03 -0.05 9 1 0.44 -0.02 0.13 -0.30 -0.10 -0.17 0.18 -0.25 -0.10 10 1 0.10 0.05 0.19 0.03 0.03 0.09 -0.15 -0.05 -0.02 11 6 -0.05 0.00 -0.02 0.01 0.00 0.03 0.01 -0.01 0.00 12 1 0.28 0.09 0.11 -0.19 -0.02 -0.08 -0.08 -0.04 -0.03 13 1 0.29 0.13 0.09 0.13 -0.01 0.03 -0.06 -0.04 -0.02 14 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 15 1 0.31 -0.13 0.10 -0.12 -0.02 -0.03 -0.06 0.04 -0.02 16 1 0.28 -0.09 0.11 0.20 -0.03 0.09 -0.08 0.04 -0.03 22 23 24 A A A Frequencies -- 1109.0022 1247.5974 1253.2320 Red. masses -- 1.5321 1.4108 1.7702 Frc consts -- 1.1102 1.2938 1.6380 IR Inten -- 0.4384 0.0443 0.1135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 1 0.13 0.33 -0.01 0.06 0.09 -0.05 0.09 0.27 -0.15 3 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.06 4 1 -0.39 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 5 1 0.22 0.22 -0.04 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 6 6 0.02 0.08 -0.04 -0.01 0.00 0.02 0.04 -0.04 -0.04 7 1 -0.12 0.31 0.01 -0.06 0.09 0.05 0.09 -0.26 -0.15 8 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 9 1 -0.21 0.21 0.03 0.04 -0.07 -0.04 -0.26 0.08 -0.01 10 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 12 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 13 1 -0.01 0.00 0.00 -0.09 -0.44 -0.14 0.00 0.36 0.10 14 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 15 1 0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.36 0.10 16 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 25 26 27 A A A Frequencies -- 1273.8966 1319.3049 1443.3830 Red. masses -- 1.4627 1.4983 1.2104 Frc consts -- 1.3986 1.5366 1.4858 IR Inten -- 0.3273 1.5112 0.8017 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 -0.05 -0.06 0.05 2 1 0.23 0.42 -0.24 0.22 0.41 -0.22 0.11 0.33 -0.08 3 6 -0.06 0.00 0.08 -0.06 0.00 0.06 -0.01 0.00 0.02 4 1 0.05 -0.01 0.05 0.03 -0.02 0.08 0.21 0.04 -0.40 5 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 0.10 0.37 -0.10 6 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.05 7 1 -0.23 0.43 0.24 0.21 -0.41 -0.22 -0.11 0.33 0.08 8 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 9 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 -0.10 0.37 0.10 10 1 -0.05 -0.01 -0.05 0.03 0.02 0.08 -0.21 0.05 0.40 11 6 0.01 0.00 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 12 1 -0.08 -0.12 0.00 0.05 -0.21 0.09 0.01 0.00 0.00 13 1 0.02 0.09 0.03 0.08 -0.21 -0.05 0.01 0.00 0.00 14 6 -0.01 0.00 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 15 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 -0.01 0.00 0.00 16 1 0.08 -0.12 0.00 0.05 0.21 0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1481.0218 1505.6789 1557.2912 Red. masses -- 1.1080 1.5735 1.4590 Frc consts -- 1.4319 2.1017 2.0847 IR Inten -- 1.1430 7.0142 2.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.15 -0.01 0.02 0.06 -0.02 2 1 0.00 -0.01 0.00 -0.15 -0.20 0.13 -0.05 -0.06 0.01 3 6 0.00 0.00 0.00 0.03 0.00 -0.04 -0.02 -0.05 0.04 4 1 0.00 0.00 0.00 -0.27 -0.04 0.42 0.08 -0.02 -0.24 5 1 0.01 0.00 0.00 -0.08 -0.31 0.05 0.02 0.30 -0.08 6 6 0.00 0.00 0.00 0.01 -0.15 -0.01 0.02 -0.06 -0.02 7 1 0.00 -0.01 0.00 -0.14 0.21 0.13 -0.05 0.06 0.01 8 6 0.00 0.00 0.00 0.03 0.00 -0.04 -0.02 0.05 0.04 9 1 -0.01 0.00 0.00 -0.08 0.32 0.05 0.02 -0.30 -0.08 10 1 0.00 0.00 0.00 -0.27 0.05 0.42 0.08 0.02 -0.24 11 6 -0.01 0.07 0.00 -0.01 0.01 0.00 -0.02 0.11 -0.01 12 1 0.02 -0.38 0.31 0.02 -0.10 0.09 0.03 -0.27 0.28 13 1 0.19 -0.40 -0.24 0.08 -0.10 -0.06 0.19 -0.28 -0.21 14 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.11 -0.01 15 1 -0.19 -0.40 0.24 0.08 0.10 -0.06 0.19 0.28 -0.21 16 1 -0.02 -0.38 -0.31 0.02 0.10 0.09 0.03 0.27 0.28 31 32 33 A A A Frequencies -- 1606.1065 1608.3764 3151.2933 Red. masses -- 2.6336 2.4203 1.0785 Frc consts -- 4.0026 3.6889 6.3101 IR Inten -- 1.3302 0.6220 2.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.18 -0.05 0.11 0.09 -0.11 0.03 -0.02 -0.04 2 1 -0.11 -0.17 0.06 -0.09 -0.37 0.04 -0.33 0.30 0.46 3 6 -0.06 -0.09 0.07 -0.10 -0.09 0.10 0.00 0.02 -0.01 4 1 0.07 -0.07 -0.22 0.15 -0.08 -0.32 -0.01 -0.25 -0.03 5 1 0.06 0.38 -0.07 0.05 0.36 -0.02 -0.04 0.05 0.10 6 6 0.06 -0.17 -0.04 -0.12 0.11 0.11 -0.03 -0.02 0.04 7 1 -0.10 0.14 0.05 0.09 -0.38 -0.04 0.33 0.30 -0.46 8 6 -0.05 0.08 0.06 0.10 -0.10 -0.10 0.00 0.02 0.01 9 1 0.05 -0.34 -0.07 -0.05 0.40 0.03 0.03 0.04 -0.10 10 1 0.06 0.07 -0.19 -0.16 -0.08 0.33 0.01 -0.25 0.03 11 6 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.04 0.21 -0.23 -0.02 -0.01 0.00 -0.04 0.04 0.06 13 1 -0.11 0.21 0.21 -0.01 -0.01 -0.01 0.01 0.03 -0.05 14 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.11 -0.21 0.21 0.02 0.01 -0.01 -0.01 0.03 0.05 16 1 0.04 -0.21 -0.23 0.01 0.01 0.02 0.04 0.04 -0.06 34 35 36 A A A Frequencies -- 3157.4676 3158.0194 3164.7118 Red. masses -- 1.0547 1.0608 1.0634 Frc consts -- 6.1952 6.2332 6.2752 IR Inten -- 2.2928 17.8541 25.7671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 2 1 -0.07 0.07 0.10 0.15 -0.14 -0.22 -0.11 0.10 0.16 3 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.03 4 1 0.01 0.17 0.02 0.03 0.49 0.06 0.02 0.48 0.06 5 1 0.05 -0.07 -0.15 0.11 -0.14 -0.32 0.12 -0.15 -0.34 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 7 1 0.10 0.09 -0.14 0.14 0.13 -0.20 0.11 0.10 -0.16 8 6 0.00 0.00 -0.01 -0.01 0.03 0.02 0.01 -0.03 -0.03 9 1 -0.03 -0.04 0.09 0.12 0.14 -0.34 -0.12 -0.15 0.35 10 1 0.00 0.08 -0.01 0.02 -0.51 0.06 -0.02 0.49 -0.06 11 6 -0.02 0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 12 1 0.23 -0.25 -0.38 -0.06 0.07 0.10 -0.08 0.09 0.13 13 1 -0.05 -0.18 0.33 0.01 0.05 -0.08 0.02 0.07 -0.13 14 6 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 0.05 -0.19 -0.34 0.00 -0.01 -0.01 -0.02 0.08 0.14 16 1 -0.24 -0.26 0.41 -0.01 -0.01 0.02 0.09 0.09 -0.14 37 38 39 A A A Frequencies -- 3169.7321 3174.7436 3238.5613 Red. masses -- 1.0646 1.0897 1.1144 Frc consts -- 6.3022 6.4711 6.8867 IR Inten -- 6.6595 13.4152 1.2902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 2 1 -0.05 0.04 0.07 -0.32 0.30 0.45 -0.02 0.01 0.02 3 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 4 1 0.00 -0.06 -0.01 0.01 0.19 0.02 0.01 0.17 0.02 5 1 0.00 0.01 0.01 0.08 -0.09 -0.22 -0.07 0.07 0.19 6 6 0.00 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 7 1 -0.05 -0.04 0.07 -0.32 -0.29 0.45 0.01 0.01 -0.02 8 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 9 1 0.00 -0.01 0.02 0.08 0.09 -0.22 0.06 0.07 -0.18 10 1 0.00 0.07 -0.01 0.01 -0.20 0.02 -0.01 0.17 -0.02 11 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 12 1 -0.25 0.27 0.42 0.02 -0.02 -0.04 -0.17 0.19 0.27 13 1 0.05 0.21 -0.38 0.00 -0.02 0.04 -0.06 -0.27 0.45 14 6 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 15 1 0.05 -0.20 -0.37 0.00 0.02 0.04 0.06 -0.27 -0.46 16 1 -0.24 -0.26 0.40 0.02 0.02 -0.03 0.17 0.19 -0.28 40 41 42 A A A Frequencies -- 3242.9541 3246.0406 3262.9453 Red. masses -- 1.1146 1.1140 1.1170 Frc consts -- 6.9062 6.9161 7.0066 IR Inten -- 7.7828 14.3492 19.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.04 0.06 -0.03 0.03 0.05 0.00 0.00 0.00 3 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.00 4 1 0.03 0.44 0.04 0.02 0.38 0.03 0.00 -0.04 0.00 5 1 -0.17 0.19 0.48 -0.16 0.18 0.45 0.02 -0.02 -0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 0.06 0.03 0.03 -0.05 0.00 0.00 0.00 8 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.00 9 1 -0.17 -0.18 0.47 0.17 0.18 -0.47 0.02 0.02 -0.06 10 1 0.02 -0.43 0.04 -0.02 0.39 -0.04 0.00 0.04 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 -0.01 0.07 12 1 0.02 -0.02 -0.03 0.08 -0.09 -0.13 0.19 -0.22 -0.32 13 1 0.01 0.04 -0.07 0.02 0.10 -0.18 0.06 0.28 -0.48 14 6 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 0.07 15 1 0.01 -0.03 -0.05 -0.02 0.11 0.18 0.06 -0.28 -0.47 16 1 0.01 0.01 -0.02 -0.08 -0.09 0.13 0.19 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.15008 520.90515 798.76999 X 0.99977 0.00073 -0.02152 Y -0.00073 1.00000 0.00009 Z 0.02152 -0.00008 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20863 0.16628 0.10843 Rotational constants (GHZ): 4.34720 3.46463 2.25940 1 imaginary frequencies ignored. Zero-point vibrational energy 368130.8 (Joules/Mol) 87.98538 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.80 294.16 409.26 540.75 584.32 (Kelvin) 705.98 850.17 894.57 1003.34 1125.06 1169.32 1224.56 1307.30 1364.11 1395.43 1414.37 1421.26 1446.84 1457.61 1591.87 1595.60 1795.01 1803.12 1832.85 1898.18 2076.70 2130.86 2166.33 2240.59 2310.83 2314.09 4534.00 4542.89 4543.68 4553.31 4560.53 4567.74 4659.56 4665.88 4670.32 4694.64 Zero-point correction= 0.140214 (Hartree/Particle) Thermal correction to Energy= 0.146640 Thermal correction to Enthalpy= 0.147585 Thermal correction to Gibbs Free Energy= 0.110646 Sum of electronic and zero-point Energies= -234.419515 Sum of electronic and thermal Energies= -234.413088 Sum of electronic and thermal Enthalpies= -234.412144 Sum of electronic and thermal Free Energies= -234.449082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.018 24.881 77.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.649 Vibrational 90.241 18.919 11.965 Vibration 1 0.613 1.918 2.868 Vibration 2 0.640 1.834 2.093 Vibration 3 0.683 1.703 1.507 Vibration 4 0.747 1.522 1.056 Vibration 5 0.771 1.457 0.940 Vibration 6 0.846 1.271 0.682 Vibration 7 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.127718D-50 -50.893748 -117.187185 Total V=0 0.398021D+14 13.599906 31.314942 Vib (Bot) 0.293708D-63 -63.532084 -146.288030 Vib (Bot) 1 0.150363D+01 0.177142 0.407883 Vib (Bot) 2 0.973608D+00 -0.011616 -0.026746 Vib (Bot) 3 0.674307D+00 -0.171142 -0.394070 Vib (Bot) 4 0.482463D+00 -0.316536 -0.728851 Vib (Bot) 5 0.436893D+00 -0.359625 -0.828067 Vib (Bot) 6 0.337712D+00 -0.471453 -1.085562 Vib (Bot) 7 0.255060D+00 -0.593357 -1.366255 Vib (V=0) 0.915314D+01 0.961570 2.214097 Vib (V=0) 1 0.208458D+01 0.319020 0.734570 Vib (V=0) 2 0.159449D+01 0.202622 0.466555 Vib (V=0) 3 0.133946D+01 0.126929 0.292265 Vib (V=0) 4 0.119482D+01 0.077301 0.177993 Vib (V=0) 5 0.116398D+01 0.065947 0.151849 Vib (V=0) 6 0.110337D+01 0.042719 0.098365 Vib (V=0) 7 0.106130D+01 0.025837 0.059493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.148778D+06 5.172539 11.910212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051166 -0.000026555 -0.000008617 2 1 0.000012882 -0.000002625 0.000009503 3 6 0.000035510 -0.000026397 0.000011941 4 1 0.000001564 0.000003267 -0.000002869 5 1 -0.000010602 -0.000001915 -0.000056484 6 6 0.000015819 0.000026609 0.000004137 7 1 0.000011974 0.000006910 0.000007024 8 6 -0.000033060 0.000029554 0.000022880 9 1 -0.000028619 -0.000025805 -0.000064337 10 1 -0.000015916 -0.000012338 -0.000039414 11 6 0.000062709 0.000054079 0.000048876 12 1 -0.000005256 -0.000019397 0.000022959 13 1 0.000015999 0.000004846 0.000003466 14 6 -0.000027933 0.000008109 0.000032622 15 1 0.000054259 -0.000027448 0.000016338 16 1 -0.000038163 0.000009108 -0.000008025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064337 RMS 0.000028256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046425 RMS 0.000013553 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02977 0.00159 0.00564 0.00680 0.01231 Eigenvalues --- 0.01439 0.01581 0.01660 0.01844 0.01883 Eigenvalues --- 0.02047 0.02207 0.02307 0.02579 0.02918 Eigenvalues --- 0.03763 0.04742 0.04830 0.05476 0.06185 Eigenvalues --- 0.06564 0.07440 0.08372 0.09784 0.11147 Eigenvalues --- 0.12281 0.12524 0.15840 0.30406 0.31742 Eigenvalues --- 0.33953 0.35255 0.35397 0.35952 0.36005 Eigenvalues --- 0.36025 0.36431 0.36582 0.36835 0.45093 Eigenvalues --- 0.45262 0.49885 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 -0.56102 -0.51390 -0.22735 -0.19271 0.19269 A17 D20 D42 D47 R13 1 -0.16505 0.16229 -0.15764 0.15248 -0.14878 Angle between quadratic step and forces= 44.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081018 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00000 0.00000 0.00001 0.00001 2.05673 R2 2.61413 -0.00001 0.00000 -0.00020 -0.00020 2.61393 R3 2.65707 0.00004 0.00000 0.00013 0.00013 2.65720 R4 2.05307 0.00000 0.00000 -0.00003 -0.00003 2.05304 R5 2.04730 -0.00002 0.00000 -0.00017 -0.00017 2.04713 R6 4.28256 0.00001 0.00000 0.00322 0.00322 4.28578 R7 4.57385 -0.00003 0.00000 -0.00018 -0.00018 4.57367 R8 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R9 2.61389 0.00001 0.00000 0.00007 0.00007 2.61396 R10 2.04727 -0.00001 0.00000 -0.00014 -0.00014 2.04713 R11 2.05307 -0.00001 0.00000 -0.00003 -0.00003 2.05304 R12 4.28884 -0.00004 0.00000 -0.00353 -0.00353 4.28531 R13 4.57753 -0.00005 0.00000 -0.00402 -0.00402 4.57350 R14 4.49514 -0.00001 0.00000 -0.00267 -0.00267 4.49246 R15 2.05115 0.00001 0.00000 0.00005 0.00005 2.05121 R16 2.04731 0.00000 0.00000 -0.00001 -0.00001 2.04730 R17 2.61945 0.00002 0.00000 -0.00002 -0.00002 2.61943 R18 2.04733 0.00000 0.00000 -0.00004 -0.00004 2.04730 R19 2.05120 0.00001 0.00000 0.00001 0.00001 2.05121 A1 2.07146 0.00000 0.00000 -0.00005 -0.00005 2.07141 A2 2.05872 0.00000 0.00000 -0.00007 -0.00007 2.05865 A3 2.12898 0.00001 0.00000 0.00032 0.00032 2.12930 A4 2.09401 0.00000 0.00000 0.00017 0.00017 2.09417 A5 2.10471 0.00000 0.00000 0.00021 0.00021 2.10492 A6 1.78653 0.00000 0.00000 -0.00047 -0.00047 1.78606 A7 1.99912 0.00000 0.00000 0.00027 0.00027 1.99939 A8 1.82327 0.00001 0.00000 0.00053 0.00053 1.82379 A9 2.05864 0.00001 0.00000 0.00001 0.00001 2.05865 A10 2.12934 -0.00001 0.00000 -0.00007 -0.00007 2.12927 A11 2.07139 0.00000 0.00000 0.00004 0.00004 2.07143 A12 2.10507 -0.00002 0.00000 -0.00020 -0.00020 2.10488 A13 2.09426 0.00000 0.00000 -0.00010 -0.00010 2.09416 A14 1.78504 0.00001 0.00000 0.00103 0.00103 1.78608 A15 1.99903 0.00003 0.00000 0.00036 0.00035 1.99938 A16 1.82460 -0.00001 0.00000 -0.00080 -0.00080 1.82380 A17 1.48722 0.00000 0.00000 0.00038 0.00038 1.48760 A18 1.58556 0.00001 0.00000 0.00077 0.00077 1.58633 A19 1.59473 -0.00001 0.00000 -0.00035 -0.00035 1.59438 A20 1.90398 0.00001 0.00000 0.00064 0.00064 1.90462 A21 2.04290 -0.00001 0.00000 0.00002 0.00002 2.04293 A22 1.72524 0.00000 0.00000 0.00041 0.00041 1.72564 A23 2.01067 0.00001 0.00000 0.00007 0.00007 2.01074 A24 2.09336 -0.00002 0.00000 -0.00055 -0.00055 2.09281 A25 2.09469 0.00001 0.00000 0.00002 0.00002 2.09472 A26 1.90500 0.00000 0.00000 -0.00046 -0.00046 1.90453 A27 1.59600 -0.00002 0.00000 -0.00175 -0.00175 1.59425 A28 1.58583 0.00002 0.00000 0.00064 0.00064 1.58647 A29 1.72602 0.00000 0.00000 -0.00021 -0.00021 1.72581 A30 2.04456 -0.00003 0.00000 -0.00184 -0.00184 2.04271 A31 1.30362 0.00002 0.00000 0.00057 0.00057 1.30418 A32 2.09422 0.00002 0.00000 0.00052 0.00052 2.09474 A33 2.09277 -0.00001 0.00000 0.00003 0.00003 2.09280 A34 2.01062 0.00000 0.00000 0.00014 0.00014 2.01076 D1 0.11348 -0.00001 0.00000 -0.00124 -0.00124 0.11224 D2 2.79957 0.00000 0.00000 0.00045 0.00045 2.80002 D3 -1.89256 -0.00002 0.00000 -0.00165 -0.00165 -1.89420 D4 3.01643 0.00000 0.00000 -0.00026 -0.00026 3.01616 D5 -0.58066 0.00001 0.00000 0.00142 0.00142 -0.57924 D6 1.01039 -0.00001 0.00000 -0.00067 -0.00067 1.00972 D7 -0.00032 0.00000 0.00000 0.00028 0.00028 -0.00005 D8 2.90529 0.00000 0.00000 0.00018 0.00018 2.90547 D9 -2.90493 -0.00001 0.00000 -0.00070 -0.00070 -2.90563 D10 0.00068 -0.00001 0.00000 -0.00079 -0.00079 -0.00011 D11 -0.86354 0.00001 0.00000 0.00052 0.00052 -0.86302 D12 1.27537 0.00001 0.00000 0.00023 0.00023 1.27560 D13 -2.99657 0.00001 0.00000 0.00034 0.00034 -2.99624 D14 -3.05898 0.00000 0.00000 0.00032 0.00032 -3.05866 D15 -0.92007 0.00001 0.00000 0.00002 0.00002 -0.92004 D16 1.09118 0.00000 0.00000 0.00013 0.00013 1.09131 D17 0.57905 0.00000 0.00000 0.00030 0.00030 0.57935 D18 -3.01676 0.00001 0.00000 0.00053 0.00053 -3.01622 D19 -1.01000 0.00001 0.00000 0.00023 0.00023 -1.00977 D20 -2.80018 0.00000 0.00000 0.00020 0.00020 -2.79998 D21 -0.11280 0.00001 0.00000 0.00043 0.00043 -0.11237 D22 1.89396 0.00001 0.00000 0.00013 0.00013 1.89409 D23 -2.13148 -0.00001 0.00000 -0.00114 -0.00114 -2.13262 D24 1.44105 -0.00002 0.00000 -0.00126 -0.00126 1.43979 D25 2.99714 -0.00002 0.00000 -0.00036 -0.00036 2.99677 D26 -1.27480 0.00000 0.00000 -0.00028 -0.00028 -1.27508 D27 0.86382 0.00000 0.00000 -0.00024 -0.00024 0.86358 D28 -1.09043 -0.00002 0.00000 -0.00035 -0.00035 -1.09078 D29 0.92082 0.00000 0.00000 -0.00027 -0.00027 0.92055 D30 3.05945 0.00000 0.00000 -0.00023 -0.00023 3.05922 D31 -2.19491 0.00000 0.00000 -0.00030 -0.00030 -2.19521 D32 -0.00027 0.00000 0.00000 -0.00004 -0.00004 -0.00031 D33 0.43961 0.00000 0.00000 -0.00007 -0.00007 0.43954 D34 -1.80437 0.00002 0.00000 0.00222 0.00222 -1.80215 D35 1.79037 0.00002 0.00000 0.00046 0.00046 1.79083 D36 -0.43965 0.00000 0.00000 -0.00043 -0.00043 -0.44008 D37 0.00024 0.00000 0.00000 -0.00046 -0.00046 -0.00023 D38 -2.24375 0.00002 0.00000 0.00183 0.00183 -2.24192 D39 1.35100 0.00002 0.00000 0.00007 0.00007 1.35107 D40 -1.79018 -0.00001 0.00000 -0.00117 -0.00117 -1.79135 D41 -1.35029 -0.00002 0.00000 -0.00121 -0.00121 -1.35150 D42 2.68891 0.00001 0.00000 0.00109 0.00109 2.69000 D43 0.00047 0.00000 0.00000 -0.00067 -0.00067 -0.00020 D44 1.80177 -0.00001 0.00000 -0.00003 -0.00003 1.80174 D45 2.24166 -0.00001 0.00000 -0.00006 -0.00006 2.24159 D46 -0.00233 0.00001 0.00000 0.00223 0.00223 -0.00010 D47 -2.69077 0.00001 0.00000 0.00047 0.00047 -2.69030 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002528 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-4.615774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|C6H10|AM2912|23- Jan-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||DA_TS_B3LYP_OPT||0,1|C,1.3239419254,-0.7005245056,-0.286 8896836|H,1.8753589835,-1.2101243575,-1.0747896438|C,0.445847958,-1.43 42925619,0.4903901615|H,0.3951240679,-2.5139206587,0.3800287551|H,0.12 43293783,-1.0651634623,1.4568729763|C,1.321928637,0.7055372359,-0.2872 021628|H,1.8721639345,1.21629282,-1.0751870333|C,0.4425454472,1.437486 2203,0.4901045788|H,0.1212670048,1.0678033408,1.4564393084|H,0.3889679 855,2.5169466981,0.3794547032|C,-1.5755857079,0.689919488,-0.230436652 4|H,-2.0780742886,1.2310720879,0.5650536294|H,-1.472346377,1.231438772 2,-1.1630827209|C,-1.5723142956,-0.6962299976,-0.2293995271|H,-1.46865 96149,-1.2382215613,-1.1617405373|H,-2.0727997082,-1.2380154282,0.5669 522484||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5597284|RMSD=3.009e -009|RMSF=2.826e-005|ZeroPoint=0.1402136|Thermal=0.1466404|Dipole=-0.1 552288,-0.000812,0.0064674|DipoleDeriv=-0.191449,0.0965296,-0.1414518, -0.0903222,-0.0056712,0.0420761,-0.0986856,0.2093062,0.0084339,0.03890 91,0.0205149,0.0772483,0.0452385,0.0079241,-0.0517046,0.1259919,-0.081 6665,-0.0251082,0.0878743,-0.0458982,-0.0212708,0.0150111,0.0839204,0. 0339453,-0.0027804,-0.0387054,0.0237416,0.0712452,0.0453968,0.015161,- 0.0066865,-0.1178071,0.0022979,0.0009473,0.0196406,0.055413,0.0520274, 0.0241719,0.0467797,0.0228531,-0.006681,-0.0648743,0.0230551,-0.012790 3,-0.0545978,-0.1890461,-0.0970654,-0.1409517,0.0902636,-0.0047812,-0. 0422587,-0.098185,-0.2091865,0.0085427,0.0387929,-0.0205772,0.0771898, -0.0451924,0.0078117,0.0519144,0.1256738,0.0819303,-0.0251208,0.086478 4,0.0464657,-0.0214192,-0.0162047,0.0834574,-0.0344996,-0.0033829,0.03 82757,0.0232315,0.0523817,-0.0240116,0.0466826,-0.0225593,-0.0067931,0 .0650471,0.0232349,0.0130195,-0.054549,0.0711571,-0.0450194,0.0151759, 0.0071503,-0.1178451,-0.0021592,0.0008796,-0.0195731,0.0554219,-0.1344 448,0.0504766,-0.0510557,-0.0852531,0.0365074,-0.0075164,-0.104345,-0. 0428582,0.0652091,0.0362712,0.0810005,0.0599117,0.0623522,0.0042331,-0 .0272214,0.041607,-0.0293371,-0.0239351,0.0380286,0.0060871,0.0143181, 0.0366849,-0.0019523,0.0457472,0.0145047,0.0552322,-0.048904,-0.132862 8,-0.0507146,-0.0504279,0.085798,0.0361819,0.0076152,-0.1046804,0.0425 706,0.0651371,0.0378954,-0.0063172,0.0142585,-0.0367776,-0.0021955,-0. 0458494,0.014606,-0.0553474,-0.0487688,0.0367413,-0.0810395,0.0598514, -0.0623559,0.0036907,0.0274404,0.041559,0.0294895,-0.0241472|Polar=76. 9077381,0.0032391,81.3465903,-6.6405731,-0.0069028,51.1406844|PG=C01 [ X(C6H10)]|NImag=1||0.39268780,0.02826944,0.66561881,-0.28350094,0.0230 6219,0.46848568,-0.11630317,0.05855036,0.10972879,0.11513140,0.0610531 7,-0.11701567,-0.09499957,-0.06709047,0.12417313,0.11215992,-0.0986567 7,-0.19064046,-0.12482726,0.10130336,0.19884827,-0.16782817,-0.0541098 3,0.12069023,-0.00281120,-0.00859970,0.01050519,0.23121942,-0.11578264 ,-0.18619361,0.09099128,0.01046902,0.00978629,-0.00886791,0.12267766,0 .66236614,0.14105556,0.07736367,-0.19416037,0.01594737,0.01519396,-0.0 1177357,-0.24696396,0.02396676,0.54676232,0.00304213,-0.02364379,-0.00 357504,-0.00259085,0.00080263,-0.00328459,-0.03826429,-0.00991081,0.00 870326,0.03597872,0.00245340,-0.01179339,-0.00412008,0.00060966,0.0009 3265,0.00088007,-0.01797522,-0.33634903,-0.03398035,0.01855934,0.35462 185,-0.00072203,0.01821281,0.00379102,-0.00266022,0.00021954,-0.001045 71,0.01086156,-0.03371168,-0.05389814,-0.01031459,0.03494427,0.0496327 9,-0.01006348,0.00068384,0.02310614,0.00221589,-0.00333832,0.00602195, -0.04589173,0.02512111,0.08140383,0.00115039,-0.00096276,-0.00123001,0 .06648922,-0.00165286,0.01412996,0.01297036,-0.00315145,-0.00093758,0. 00075492,0.02117421,-0.09193849,-0.09157652,0.00849924,-0.00694088,-0. 02617823,-0.02948660,0.09167972,0.00252757,-0.01166415,-0.00941535,0.0 0307844,0.00179086,0.00122071,0.09606343,-0.09256810,-0.27982383,0.000 87403,0.00088019,0.00026031,-0.09490371,0.09926532,0.29040049,-0.07714 625,-0.01711623,0.03176100,0.00261364,0.01791305,0.00022181,0.01699361 ,-0.01739195,-0.00347727,0.00047532,-0.00294745,0.00453454,-0.00462687 ,0.00157358,-0.00181729,0.39286502,0.01783234,-0.31267236,-0.03418007, 0.00170339,-0.01202484,0.00453449,-0.06790155,-0.03510528,0.02061077,- 0.00030840,0.00043188,0.00202362,0.00766554,-0.00337884,0.00152252,-0. 02924027,0.66558671,0.03166229,0.03436624,-0.10358612,-0.00063586,-0.0 2446707,0.00151733,-0.02050625,0.01640840,0.01262157,0.00720812,0.0010 9668,0.00175010,-0.00020251,-0.00104724,0.00097584,-0.28353707,-0.0237 2172,0.46866084,0.00267220,-0.00166026,-0.00069938,-0.00209695,0.00002 838,-0.00219648,0.00595138,0.00080729,0.00243428,0.00023994,0.00003906 ,0.00016395,-0.00059914,-0.00010865,-0.00031172,-0.11607175,-0.0585219 3,0.10951997,0.11484535,-0.01788307,-0.01206963,0.02446492,-0.00003765 ,0.00107485,-0.00030044,0.00158292,-0.00547761,-0.00165617,-0.00143643 ,-0.00072767,0.00069118,0.00017114,0.00011267,0.00016350,-0.06101631,- 0.11725967,0.09524034,0.06703092,0.12445519,0.00024760,-0.00452185,0.0 0150936,-0.00219708,0.00029324,-0.00044363,0.00287774,0.00035155,0.002 81687,0.00022207,-0.00009273,0.00014253,-0.00047849,-0.00042395,-0.000 16108,0.11190832,0.09889308,-0.19067632,-0.12459510,-0.10157948,0.1988 9124,0.01673939,0.06797203,-0.02043985,0.00595323,-0.00154971,0.002878 54,-0.05277407,-0.00590716,0.00659995,-0.00062322,0.00016452,0.0009961 2,0.00661390,-0.00243321,0.00313218,-0.16832487,0.05434747,0.12107490, -0.00281073,0.00857403,0.01048853,0.23219610,0.01752297,-0.03488916,-0 .01645035,-0.00077856,-0.00548081,-0.00034182,0.00580516,-0.00434452,- 0.00528479,0.00161771,0.00013862,0.00020760,-0.00082942,-0.00061486,-0 .00072935,0.11594843,-0.18594648,-0.09080355,-0.01049558,0.00977954,0. 00888873,-0.12389898,0.66173546,-0.00343705,-0.02063390,0.01265623,0.0 0242555,0.00166785,0.00281337,0.00663838,0.00528537,-0.00393925,-0.000 53487,0.00037679,-0.00134020,-0.00053540,0.00301367,0.00031919,0.14131 130,-0.07711937,-0.19425218,0.01597419,-0.01515817,-0.01178093,-0.2471 4605,-0.02447729,0.54673010,-0.00460229,-0.00767177,-0.00020438,-0.000 59928,-0.00017284,-0.00047988,0.00661295,0.00085124,-0.00052182,-0.000 47955,0.00011170,-0.00042895,0.00069559,0.00029894,0.00014398,-0.01005 359,-0.00073714,0.02311290,0.00220925,0.00334684,0.00602756,-0.0459110 9,-0.02503997,0.08134868,0.06638749,-0.00157757,-0.00340107,0.00104813 ,0.00010640,0.00011268,0.00042255,0.00244506,-0.00059331,-0.00300866,- 0.00005474,0.00028311,0.00017562,-0.00028513,-0.00163911,0.00091738,0. 00160770,0.01413425,-0.01292219,0.00316220,-0.00092299,-0.00073991,-0. 02108908,-0.09199058,0.09173164,0.02945615,0.09177257,-0.00181957,-0.0 0152550,0.00097296,-0.00031162,-0.00016471,-0.00016129,0.00312522,0.00 075319,0.00032839,-0.00040607,0.00008566,0.00048567,0.00015721,-0.0009 1058,0.00041968,0.00250902,0.01167599,-0.00941132,0.00308851,-0.001783 29,0.00122668,0.09600481,0.09274908,-0.27977624,-0.09486175,-0.0994713 9,0.29033698,0.00048171,0.00031900,0.00720907,0.00023731,0.00143834,0. 00022210,-0.00063094,-0.00161940,-0.00053447,0.00066335,-0.00010914,0. 00000494,-0.00047863,0.00005376,-0.00040513,0.00298783,0.02365172,-0.0 0360180,-0.00259059,-0.00081139,-0.00328431,-0.03836501,0.01068748,0.0 0862513,0.00118415,-0.00850232,0.00088962,0.03603530,0.00294720,0.0004 4677,-0.00108196,-0.00003701,-0.00072427,0.00009323,-0.00016788,0.0001 3456,-0.00037660,0.00011052,-0.00007353,-0.00003218,-0.00011306,0.0002 8263,-0.00008626,-0.00240639,-0.01174965,0.00411918,-0.00061963,0.0009 2885,-0.00088838,0.01875006,-0.33627268,0.03408777,0.00098794,-0.00696 207,-0.00086931,-0.01940667,0.35452042,0.00454289,-0.00200331,0.001748 78,0.00016582,-0.00069033,0.00014318,0.00099066,-0.00020610,-0.0013388 3,0.00000589,0.00003180,0.00032864,-0.00042766,-0.00017731,0.00048547, -0.00066165,-0.01822367,0.00379591,-0.00266338,-0.00022701,-0.00104724 ,0.01076034,0.03381514,-0.05390755,-0.00130463,0.02617301,0.00024564,- 0.01024383,-0.03507194,0.04964431,-0.01350555,-0.03156737,0.01113954,- 0.00099498,-0.00043107,-0.00076581,0.02906532,0.00514767,-0.00177137,- 0.00106324,-0.00011140,-0.00118302,-0.00355308,0.00154675,-0.00263269, -0.03273792,0.03912246,0.01433060,-0.00162783,0.00035054,-0.00118062,0 .05664450,0.01242494,0.00070593,-0.01287134,-0.00455815,-0.00691316,0. 00089972,0.00040296,-0.00070679,0.15690770,-0.01633517,-0.04548029,0.0 1814607,-0.00244794,-0.00028766,-0.00143074,0.06143663,-0.00364797,-0. 00153159,-0.00011455,-0.00025041,-0.00090163,-0.00695615,0.00171843,-0 .00450721,-0.02475464,0.04341990,0.02015247,-0.00205177,0.00032266,-0. 00169809,0.06934701,-0.00872518,0.00151224,-0.00812496,-0.00248162,-0. 00539172,-0.00535788,-0.00025435,-0.00409078,-0.12128303,0.66296888,-0 .00082954,-0.01155516,0.00624655,-0.00047753,-0.00005306,-0.00020566,0 .01137144,0.00290319,-0.00294746,-0.00045946,0.00008496,-0.00047385,-0 .00216755,0.00120471,-0.00074214,-0.00491452,0.01056766,0.00412347,-0. 00045787,0.00013275,-0.00071221,0.01844999,0.00418303,-0.01345338,-0.0 1056848,-0.00299804,-0.00555166,0.00131548,0.00058311,0.00028545,-0.16 943288,-0.04330562,0.59215202,0.00049564,0.00488818,-0.00193933,0.0003 0715,-0.00004506,0.00015744,-0.00529244,-0.00032230,0.00035581,0.00001 604,0.00004106,-0.00000887,0.00036858,0.00003430,0.00020418,0.00156342 ,-0.00393947,-0.00263322,0.00029870,-0.00015804,0.00020011,-0.01352456 ,0.00110085,0.00351955,0.00009962,0.00077132,0.00045757,0.00002689,-0. 00035906,0.00021904,-0.08767408,0.08127231,0.11142331,0.09621420,-0.00 030772,0.00084138,-0.00025467,0.00005542,-0.00003219,0.00005009,-0.000 92744,-0.00076016,-0.00028309,0.00017141,0.00005069,0.00014020,0.00015 104,-0.00002416,0.00009104,0.00038039,-0.00081604,-0.00018727,0.000058 40,0.00002969,0.00007924,-0.00257845,0.00099091,0.00025315,0.00003592, 0.00014921,0.00035358,-0.00003439,-0.00010657,0.00011211,0.07039140,-0 .12008107,-0.09811488,-0.07323918,0.12845019,0.00062997,0.00275999,-0. 00108743,0.00014003,0.00004970,0.00009639,-0.00339953,0.00039330,0.000 17752,-0.00005046,0.00005705,-0.00004313,0.00032997,-0.00008373,0.0001 2789,0.00063683,-0.00247532,-0.00101168,0.00018294,-0.00003035,0.00031 554,-0.00718047,0.00107359,0.00073971,-0.00070328,-0.00006717,0.001072 04,0.00045882,0.00005398,0.00006920,0.10858815,-0.09725616,-0.20933017 ,-0.11153591,0.11145287,0.21768290,0.00188542,0.00487682,-0.00130858,0 .00017137,0.00008206,0.00011508,-0.00573898,0.00058477,0.00046708,-0.0 0014856,0.00009797,0.00006308,0.00078141,-0.00016027,0.00044409,0.0027 4360,-0.00571283,-0.00378769,0.00010918,-0.00010885,0.00026276,-0.0141 7848,0.00121767,-0.00792435,-0.00023109,-0.00004099,0.00009325,0.00073 053,-0.00006413,0.00044948,-0.02756300,0.00157216,0.03441522,-0.000110 42,-0.00839430,0.01141917,0.03433602,0.00015541,0.00064228,-0.00019044 ,0.00009167,-0.00002039,-0.00000143,-0.00091965,-0.00065798,0.00004118 ,0.00017495,0.00003246,0.00015832,-0.00007830,-0.00001704,-0.00001626, 0.00090556,-0.00075186,-0.00058530,0.00003476,0.00008609,0.00006003,-0 .00240464,0.00085317,-0.00236230,-0.00019856,-0.00013906,0.00009190,-0 .00005174,0.00000286,-0.00002865,-0.00719033,-0.12240074,0.12350724,0. 00019750,0.00847416,-0.01408316,0.01361818,0.13092325,0.00027466,0.001 51336,-0.00037588,0.00004793,-0.00002708,0.00002091,-0.00088192,-0.000 44383,0.00029375,0.00000666,-0.00000523,0.00009199,0.00025327,-0.00009 288,0.00013774,0.00150416,-0.00146510,0.00068928,-0.00014430,0.0000121 9,0.00001194,-0.00280019,-0.00000789,-0.00234293,0.00002801,-0.0002293 2,0.00030140,-0.00015562,-0.00039464,-0.00002648,0.03673694,0.12947680 ,-0.27374599,0.00021557,0.01098208,-0.01453405,-0.03555250,-0.13464457 ,0.28270923,-0.03286039,-0.03947416,0.01447906,-0.00164148,-0.00035867 ,-0.00119433,0.05726455,-0.01227377,0.00074590,0.00083903,-0.00039832, -0.00075123,-0.01296648,0.00454508,-0.00695177,-0.01370022,0.03181788, 0.01124987,-0.00100846,0.00043100,-0.00077264,0.02939414,-0.00499215,- 0.00180436,-0.00359231,-0.00156981,-0.00266253,-0.00104590,0.00011570, -0.00117851,-0.07324684,-0.04293919,0.01133561,0.00553095,0.01392077,0 .00088909,0.00585187,-0.00536947,0.00085469,0.15572699,0.02456726,0.04 336995,-0.02015703,0.00204809,0.00032701,0.00169759,-0.06940181,-0.009 08285,-0.00157882,0.00544172,-0.00025639,0.00413204,0.00809087,-0.0024 4388,0.00538357,0.01638542,-0.04530861,-0.01807671,0.00244201,-0.00027 853,0.00142639,-0.06109727,-0.00381984,0.00157638,0.00692386,0.0017191 9,0.00448113,0.00008957,-0.00025405,0.00088547,0.04421684,-0.37746131, 0.01547924,-0.00930215,-0.01371524,-0.00182113,-0.00720159,-0.01363639 ,-0.00400435,0.11925344,0.66372583,-0.00492252,-0.01066491,0.00417446, -0.00046223,-0.00013390,-0.00071871,0.01864542,-0.00414278,-0.01350277 ,0.00129770,-0.00058044,0.00027302,-0.01063971,0.00298289,-0.00558297, -0.00089504,0.01162424,0.00626410,-0.00048347,0.00005190,-0.00021013,0 .01144421,-0.00286606,-0.00294155,-0.00216950,-0.00120933,-0.00075384, -0.00045506,-0.00008387,-0.00047470,0.01137388,-0.01505711,-0.10306765 ,0.00059385,-0.02562203,0.00350999,0.00040942,0.02829403,0.00393263,-0 .16936286,0.04256553,0.59226508,0.00275495,0.00573326,-0.00380369,0.00 010893,0.00010961,0.00026472,-0.01426457,-0.00128651,-0.00797988,0.000 73485,0.00006667,0.00045192,-0.00023715,0.00004174,0.00009283,0.001910 43,-0.00489456,-0.00131918,0.00017259,-0.00008191,0.00011596,-0.005756 38,-0.00060080,0.00047194,0.00078202,0.00016423,0.00044491,-0.00015029 ,-0.00009910,0.00006208,0.00579464,0.00735162,0.00055443,0.00574616,0. 00120761,0.00201670,-0.00438723,-0.00081449,-0.00159564,-0.02745390,-0 .00147613,0.03448596,0.03438461,-0.00089412,-0.00073471,0.00057292,-0. 00003417,0.00008662,-0.00005909,0.00235049,0.00086300,0.00234209,0.000 05592,0.00000506,0.00003116,0.00020283,-0.00013865,-0.00009103,-0.0001 4808,0.00062370,0.00018469,-0.00009104,-0.00002122,0.00000169,0.000903 32,-0.00065939,-0.00003877,0.00008120,-0.00001645,0.00001735,-0.000176 40,0.00003122,-0.00015873,0.00540700,-0.01364546,-0.02828381,-0.001803 93,-0.00514849,-0.00013087,0.00078483,0.00175803,0.00038306,0.00737413 ,-0.12258067,-0.12351955,-0.01380329,0.13107566,0.00150602,0.00147532, 0.00069029,-0.00014515,-0.00001292,0.00001193,-0.00281937,-0.00001170, -0.00235527,-0.00015430,0.00039570,-0.00002386,0.00002545,0.00023151,0 .00030245,0.00027934,-0.00151828,-0.00037902,0.00004809,0.00002737,0.0 0002114,-0.00088489,0.00044466,0.00029538,0.00025239,0.00009403,0.0001 3745,0.00000629,0.00000502,0.00009171,0.00082093,0.00403511,0.00396808 ,0.00119273,0.00106592,0.00190169,-0.00158179,-0.00038776,0.00092758,0 .03685301,-0.12949218,-0.27356258,-0.03562965,0.13465748,0.28251509,0. 00155006,0.00395048,-0.00264263,0.00029898,0.00015859,0.00020161,-0.01 361086,-0.00116421,0.00353573,0.00002994,0.00036092,0.00022282,0.00010 158,-0.00077455,0.00046158,0.00050858,-0.00488462,-0.00193504,0.000306 85,0.00004627,0.00015761,-0.00527286,0.00031026,0.00036143,0.00036946, -0.00003528,0.00020457,0.00001456,-0.00004145,-0.00000974,0.00552598,0 .00938556,0.00044234,-0.00406585,-0.00089087,-0.00242202,0.00574836,0. 00184917,0.00120830,-0.08709154,-0.08098015,0.11113995,-0.00013966,-0. 00020870,0.00023090,0.09572641,-0.00036802,-0.00079926,0.00017830,-0.0 0005674,0.00003016,-0.00007811,0.00253094,0.00100083,-0.00024187,0.000 03529,-0.00010501,-0.00011263,-0.00003663,0.00015008,-0.00035200,0.000 30720,0.00081718,0.00024305,-0.00005417,-0.00003223,-0.00004956,0.0009 0005,-0.00075422,0.00028496,-0.00014854,-0.00002472,-0.00009139,-0.000 17053,0.00004985,-0.00013970,-0.01386920,-0.01371384,0.02566469,0.0008 6367,0.00169768,0.00010741,-0.00115149,-0.00514884,-0.00105261,-0.0700 8246,-0.12030420,0.09836138,0.00838205,0.00850175,-0.01100931,0.072918 57,0.12863478,0.00062519,0.00247196,-0.00100973,0.00018304,0.00003016, 0.00031695,-0.00719823,-0.00110095,0.00073906,0.00046165,-0.00005435,0 .00006883,-0.00071277,0.00006705,0.00107560,0.00063653,-0.00274885,-0. 00108179,0.00013977,-0.00004925,0.00009622,-0.00337811,-0.00040070,0.0 0018022,0.00032914,0.00008366,0.00012746,-0.00005123,-0.00005717,-0.00 004351,0.00089038,0.00184795,0.00345460,-0.00242183,-0.00011832,0.0003 1360,0.00201628,0.00014717,0.00190886,0.10827101,0.09750287,-0.2096043 8,0.01136661,0.01409140,-0.01454206,-0.11115741,-0.11171263,0.21800006 ||0.00005117,0.00002656,0.00000862,-0.00001288,0.00000262,-0.00000950, -0.00003551,0.00002640,-0.00001194,-0.00000156,-0.00000327,0.00000287, 0.00001060,0.00000191,0.00005648,-0.00001582,-0.00002661,-0.00000414,- 0.00001197,-0.00000691,-0.00000702,0.00003306,-0.00002955,-0.00002288, 0.00002862,0.00002581,0.00006434,0.00001592,0.00001234,0.00003941,-0.0 0006271,-0.00005408,-0.00004888,0.00000526,0.00001940,-0.00002296,-0.0 0001600,-0.00000485,-0.00000347,0.00002793,-0.00000811,-0.00003262,-0. 00005426,0.00002745,-0.00001634,0.00003816,-0.00000911,0.00000803|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 12:00:56 2015.