Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4584. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- allyl opt+freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24513 -0.42263 0.6171 C -0.0177 0.21396 0.74451 H -2.17567 0.08907 0.76518 H -1.27411 -1.49425 0.55214 C 1.20945 -0.43292 0.68346 H -0.01746 1.27819 0.90078 H 2.13573 0.07582 0.86474 H 1.23982 -1.5035 0.60359 C -1.18668 0.54835 -1.35617 C 0.06992 -0.03847 -1.42451 H -2.08514 0.01036 -1.5864 H -1.26082 1.61472 -1.25228 C 1.26472 0.6486 -1.25578 H 0.12117 -1.09475 -1.62109 H 2.21972 0.18093 -1.39331 H 1.2488 1.71543 -1.13306 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.20D+00. Add virtual bond connecting atoms H15 and H7 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.1854 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.2211 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.2621 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.3913 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.134 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 81.7482 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 86.3479 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 112.7584 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 124.3054 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 83.7662 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 82.364 calculate D2E/DX2 analytically ! ! A12 A(6,2,10) 104.9789 calculate D2E/DX2 analytically ! ! A13 A(2,5,7) 122.3433 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 119.5148 calculate D2E/DX2 analytically ! ! A15 A(2,5,13) 80.4177 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A17 A(7,5,13) 83.9778 calculate D2E/DX2 analytically ! ! A18 A(8,5,13) 114.8187 calculate D2E/DX2 analytically ! ! A19 A(5,7,15) 83.4169 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 83.2041 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 87.0701 calculate D2E/DX2 analytically ! ! A22 A(1,9,12) 110.4649 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 122.3913 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 119.134 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 117.4591 calculate D2E/DX2 analytically ! ! A26 A(2,10,9) 82.3024 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 81.7635 calculate D2E/DX2 analytically ! ! A28 A(2,10,14) 107.2606 calculate D2E/DX2 analytically ! ! A29 A(9,10,13) 124.3054 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A31 A(13,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A32 A(5,13,10) 81.0106 calculate D2E/DX2 analytically ! ! A33 A(5,13,15) 85.5133 calculate D2E/DX2 analytically ! ! A34 A(5,13,16) 112.5536 calculate D2E/DX2 analytically ! ! A35 A(10,13,15) 122.3433 calculate D2E/DX2 analytically ! ! A36 A(10,13,16) 119.5148 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! A38 A(7,15,13) 81.9031 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 173.8121 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -6.1879 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) -109.8589 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 5.6381 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -174.3619 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,10) 81.9671 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) -105.8727 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 74.1273 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,10) -29.5437 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 50.9807 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 174.0939 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) -67.6299 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) 174.4617 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) -62.4251 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) 55.8511 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) -67.2252 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) 55.8879 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) 174.1641 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,7) -174.9284 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,8) -4.6427 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,13) 108.5358 calculate D2E/DX2 analytically ! ! D22 D(6,2,5,7) 5.0716 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,8) 175.3573 calculate D2E/DX2 analytically ! ! D24 D(6,2,5,13) -71.4642 calculate D2E/DX2 analytically ! ! D25 D(10,2,5,7) 108.0216 calculate D2E/DX2 analytically ! ! D26 D(10,2,5,8) -81.6926 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,13) 31.4859 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,9) 51.2775 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,13) 177.7346 calculate D2E/DX2 analytically ! ! D30 D(1,2,10,14) -65.5687 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,9) 177.1987 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,13) -56.3442 calculate D2E/DX2 analytically ! ! D33 D(5,2,10,14) 60.3525 calculate D2E/DX2 analytically ! ! D34 D(6,2,10,9) -65.929 calculate D2E/DX2 analytically ! ! D35 D(6,2,10,13) 60.5281 calculate D2E/DX2 analytically ! ! D36 D(6,2,10,14) 177.2248 calculate D2E/DX2 analytically ! ! D37 D(2,5,7,15) -97.9715 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,15) 91.5536 calculate D2E/DX2 analytically ! ! D39 D(13,5,7,15) -23.3343 calculate D2E/DX2 analytically ! ! D40 D(2,5,13,10) -55.5747 calculate D2E/DX2 analytically ! ! D41 D(2,5,13,15) -179.3352 calculate D2E/DX2 analytically ! ! D42 D(2,5,13,16) 62.7442 calculate D2E/DX2 analytically ! ! D43 D(7,5,13,10) -179.8647 calculate D2E/DX2 analytically ! ! D44 D(7,5,13,15) 56.3749 calculate D2E/DX2 analytically ! ! D45 D(7,5,13,16) -61.5458 calculate D2E/DX2 analytically ! ! D46 D(8,5,13,10) 62.6146 calculate D2E/DX2 analytically ! ! D47 D(8,5,13,15) -61.1459 calculate D2E/DX2 analytically ! ! D48 D(8,5,13,16) -179.0665 calculate D2E/DX2 analytically ! ! D49 D(5,7,15,13) 55.5077 calculate D2E/DX2 analytically ! ! D50 D(1,9,10,2) -29.5361 calculate D2E/DX2 analytically ! ! D51 D(1,9,10,13) -104.0369 calculate D2E/DX2 analytically ! ! D52 D(1,9,10,14) 75.9631 calculate D2E/DX2 analytically ! ! D53 D(11,9,10,2) -111.6871 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,13) 173.8121 calculate D2E/DX2 analytically ! ! D55 D(11,9,10,14) -6.1879 calculate D2E/DX2 analytically ! ! D56 D(12,9,10,2) 80.1389 calculate D2E/DX2 analytically ! ! D57 D(12,9,10,13) 5.6381 calculate D2E/DX2 analytically ! ! D58 D(12,9,10,14) -174.3619 calculate D2E/DX2 analytically ! ! D59 D(2,10,13,5) 31.4777 calculate D2E/DX2 analytically ! ! D60 D(2,10,13,15) 110.2962 calculate D2E/DX2 analytically ! ! D61 D(2,10,13,16) -79.418 calculate D2E/DX2 analytically ! ! D62 D(9,10,13,5) 106.2531 calculate D2E/DX2 analytically ! ! D63 D(9,10,13,15) -174.9284 calculate D2E/DX2 analytically ! ! D64 D(9,10,13,16) -4.6427 calculate D2E/DX2 analytically ! ! D65 D(14,10,13,5) -73.7469 calculate D2E/DX2 analytically ! ! D66 D(14,10,13,15) 5.0716 calculate D2E/DX2 analytically ! ! D67 D(14,10,13,16) 175.3573 calculate D2E/DX2 analytically ! ! D68 D(5,13,15,7) -23.3575 calculate D2E/DX2 analytically ! ! D69 D(10,13,15,7) -99.754 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,7) 89.7711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.245128 -0.422629 0.617101 2 6 0 -0.017695 0.213958 0.744513 3 1 0 -2.175669 0.089069 0.765180 4 1 0 -1.274111 -1.494253 0.552136 5 6 0 1.209451 -0.432921 0.683461 6 1 0 -0.017458 1.278189 0.900785 7 1 0 2.135727 0.075819 0.864742 8 1 0 1.239817 -1.503500 0.603591 9 6 0 -1.186680 0.548349 -1.356167 10 6 0 0.069920 -0.038469 -1.424510 11 1 0 -2.085139 0.010360 -1.586401 12 1 0 -1.260824 1.614721 -1.252283 13 6 0 1.264716 0.648599 -1.255781 14 1 0 0.121167 -1.094754 -1.621086 15 1 0 2.219724 0.180932 -1.393314 16 1 0 1.248800 1.715428 -1.133060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072225 2.161683 0.000000 4 H 1.073983 2.129220 1.834422 0.000000 5 C 2.455498 1.388549 3.426104 2.704025 0.000000 6 H 2.116703 1.075643 2.467847 3.063849 2.116703 7 H 3.426363 2.161195 4.312565 3.766942 1.072225 8 H 2.709874 2.133274 3.771992 2.514472 1.073983 9 C 2.200000 2.427179 2.385194 2.796692 3.296122 10 C 2.458679 2.185419 3.139057 2.798724 2.428511 11 H 2.397607 3.122329 2.354639 2.737694 4.025307 12 H 2.765075 2.737645 2.689743 3.594694 3.747292 13 C 3.309763 2.415505 4.029094 3.782330 2.221125 14 H 2.707027 2.707041 3.517266 2.613292 2.633120 15 H 4.051080 3.094744 4.897653 4.335655 2.389657 16 H 3.722101 2.717297 4.239735 4.416676 2.813664 6 7 8 9 10 6 H 0.000000 7 H 2.466414 0.000000 8 H 3.067060 1.834422 0.000000 9 C 2.644538 4.024191 3.733446 0.000000 10 C 2.673615 3.085660 2.761914 1.388549 0.000000 11 H 3.474016 4.881403 4.259480 1.072225 2.161683 12 H 2.508967 4.287956 4.406901 1.073983 2.129220 13 C 2.586721 2.362912 2.844189 2.455498 1.388549 14 H 3.465531 3.407057 2.523418 2.116703 1.075643 15 H 3.387011 2.262061 2.790189 3.426363 2.161195 16 H 2.435388 2.732429 3.657532 2.709874 2.133274 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.426104 2.704025 0.000000 14 H 2.467847 3.063849 2.116703 0.000000 15 H 4.312565 3.766942 1.072225 2.466414 0.000000 16 H 3.771992 2.514472 1.073983 3.067060 1.834422 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 -1.270963 1.059391 0.103799 2 6 0 -0.024962 0.960965 -0.501067 3 1 0 -2.185549 1.010941 -0.453744 4 1 0 -1.331443 1.377714 1.127738 5 6 0 1.182537 1.140514 0.160580 6 1 0 0.006963 0.730474 -1.551239 7 1 0 2.124019 1.135825 -0.352506 8 1 0 1.181347 1.444900 1.190525 9 6 0 -1.192759 -1.129397 -0.103784 10 6 0 0.045900 -0.977739 0.505143 11 1 0 -2.107499 -1.159966 0.454770 12 1 0 -1.235346 -1.410110 -1.139557 13 6 0 1.260928 -1.055593 -0.162476 14 1 0 0.065494 -0.787431 1.563636 15 1 0 2.201299 -1.012709 0.350876 16 1 0 1.276637 -1.318486 -1.203667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151408 4.3795383 2.6392832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2900992308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724644. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.491712253 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700990. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-02 9.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-03 2.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.37D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.42D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-09 9.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-11 6.03D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-14 3.51D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16846 -11.16729 -11.16660 -11.16586 -11.15733 Alpha occ. eigenvalues -- -11.15530 -1.11930 -1.01948 -0.95408 -0.87102 Alpha occ. eigenvalues -- -0.76739 -0.76046 -0.64773 -0.63813 -0.60396 Alpha occ. eigenvalues -- -0.59024 -0.55086 -0.52351 -0.51322 -0.49739 Alpha occ. eigenvalues -- -0.48902 -0.27677 -0.24502 Alpha virt. eigenvalues -- 0.12397 0.19105 0.25551 0.26821 0.27996 Alpha virt. eigenvalues -- 0.31414 0.31832 0.33395 0.35952 0.37714 Alpha virt. eigenvalues -- 0.38326 0.38471 0.43625 0.52933 0.54791 Alpha virt. eigenvalues -- 0.57235 0.61851 0.86120 0.89509 0.93055 Alpha virt. eigenvalues -- 0.93219 0.98331 1.02338 1.03197 1.07255 Alpha virt. eigenvalues -- 1.07359 1.07910 1.09803 1.15563 1.17885 Alpha virt. eigenvalues -- 1.26591 1.28988 1.30000 1.32756 1.35175 Alpha virt. eigenvalues -- 1.35522 1.38681 1.41334 1.41757 1.43348 Alpha virt. eigenvalues -- 1.45595 1.51990 1.58390 1.72478 1.76723 Alpha virt. eigenvalues -- 1.86678 1.88709 2.13249 2.18806 2.41135 Alpha virt. eigenvalues -- 2.45149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387934 0.481715 0.396245 0.398958 -0.090133 -0.037666 2 C 0.481715 5.581306 -0.044445 -0.057141 0.503461 0.407793 3 H 0.396245 -0.044445 0.443561 -0.019418 0.002321 -0.001183 4 H 0.398958 -0.057141 -0.019418 0.463439 0.001627 0.001951 5 C -0.090133 0.503461 0.002321 0.001627 5.399364 -0.037862 6 H -0.037666 0.407793 -0.001183 0.001951 -0.037862 0.442519 7 H 0.002315 -0.044882 -0.000040 0.000016 0.396759 -0.001121 8 H 0.001581 -0.056333 0.000014 0.001731 0.398261 0.001921 9 C 0.018195 -0.105769 -0.010480 -0.003173 -0.017966 0.000178 10 C -0.102296 -0.288186 0.000165 0.000456 -0.112344 -0.004221 11 H -0.009709 0.000114 -0.001808 0.000012 0.000045 0.000111 12 H -0.004033 -0.000123 -0.000021 0.000115 0.000399 0.000433 13 C -0.016761 -0.111419 0.000051 0.000338 -0.005953 -0.000578 14 H 0.000780 -0.003080 0.000081 0.000392 0.000094 0.000202 15 H 0.000034 0.000127 0.000000 0.000002 -0.009179 0.000160 16 H 0.000396 0.000027 0.000002 -0.000003 -0.002682 0.000481 7 8 9 10 11 12 1 C 0.002315 0.001581 0.018195 -0.102296 -0.009709 -0.004033 2 C -0.044882 -0.056333 -0.105769 -0.288186 0.000114 -0.000123 3 H -0.000040 0.000014 -0.010480 0.000165 -0.001808 -0.000021 4 H 0.000016 0.001731 -0.003173 0.000456 0.000012 0.000115 5 C 0.396759 0.398261 -0.017966 -0.112344 0.000045 0.000399 6 H -0.001121 0.001921 0.000178 -0.004221 0.000111 0.000433 7 H 0.445333 -0.019564 0.000057 -0.000117 0.000000 0.000001 8 H -0.019564 0.462198 0.000379 0.000571 0.000003 -0.000003 9 C 0.000057 0.000379 5.399135 0.482699 0.395987 0.398800 10 C -0.000117 0.000571 0.482699 5.574678 -0.043754 -0.057486 11 H 0.000000 0.000003 0.395987 -0.043754 0.441635 -0.019379 12 H 0.000001 -0.000003 0.398800 -0.057486 -0.019379 0.464777 13 C -0.010115 -0.002040 -0.092063 0.503469 0.002326 0.001738 14 H 0.000134 0.000414 -0.037421 0.407200 -0.001246 0.001953 15 H -0.002243 0.000106 0.002320 -0.044211 -0.000039 0.000016 16 H 0.000071 0.000083 0.001728 -0.056536 0.000013 0.001705 13 14 15 16 1 C -0.016761 0.000780 0.000034 0.000396 2 C -0.111419 -0.003080 0.000127 0.000027 3 H 0.000051 0.000081 0.000000 0.000002 4 H 0.000338 0.000392 0.000002 -0.000003 5 C -0.005953 0.000094 -0.009179 -0.002682 6 H -0.000578 0.000202 0.000160 0.000481 7 H -0.010115 0.000134 -0.002243 0.000071 8 H -0.002040 0.000414 0.000106 0.000083 9 C -0.092063 -0.037421 0.002320 0.001728 10 C 0.503469 0.407200 -0.044211 -0.056536 11 H 0.002326 -0.001246 -0.000039 0.000013 12 H 0.001738 0.001953 0.000016 0.001705 13 C 5.401047 -0.037750 0.396056 0.397758 14 H -0.037750 0.441813 -0.001187 0.001923 15 H 0.396056 -0.001187 0.442993 -0.019591 16 H 0.397758 0.001923 -0.019591 0.462637 Mulliken charges: 1 1 C -0.427554 2 C -0.263164 3 H 0.234954 4 H 0.210699 5 C -0.426211 6 H 0.226880 7 H 0.233396 8 H 0.210675 9 C -0.432607 10 C -0.260085 11 H 0.235690 12 H 0.211110 13 C -0.426104 14 H 0.225698 15 H 0.234636 16 H 0.211986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018099 2 C -0.036284 5 C 0.017860 9 C 0.014193 10 C -0.034387 13 C 0.020519 APT charges: 1 1 C -0.960041 2 C -0.396983 3 H 0.515982 4 H 0.431857 5 C -0.947243 6 H 0.416785 7 H 0.510948 8 H 0.430505 9 C -0.958908 10 C -0.409403 11 H 0.520027 12 H 0.424008 13 C -0.942498 14 H 0.422774 15 H 0.518135 16 H 0.424055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012203 2 C 0.019801 5 C -0.005789 9 C -0.014872 10 C 0.013371 13 C -0.000308 Electronic spatial extent (au): = 549.3164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0340 Y= -0.0150 Z= -0.0095 Tot= 0.0384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1585 YY= -46.7566 ZZ= -36.3142 XY= 0.3079 XZ= -0.1006 YZ= 2.9282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2513 YY= -7.3468 ZZ= 3.0956 XY= 0.3079 XZ= -0.1006 YZ= 2.9282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3826 YYY= 0.2317 ZZZ= -0.0244 XYY= -0.4231 XXY= -0.1233 XXZ= -0.0033 XZZ= -0.0585 YZZ= -0.1078 YYZ= 0.3869 XYZ= 0.0931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3248 YYYY= -366.9752 ZZZZ= -92.2928 XXXY= 1.2393 XXXZ= -0.0332 YYYX= 1.4548 YYYZ= 13.8834 ZZZX= -0.2199 ZZZY= 6.5257 XXYY= -111.5094 XXZZ= -70.1333 YYZZ= -67.9750 XXYZ= 0.6402 YYXZ= -0.4412 ZZXY= 0.0956 N-N= 2.352900992308D+02 E-N=-1.008881477815D+03 KE= 2.314146432604D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.115 0.825 62.544 -0.435 11.913 49.252 Calling FoFJK, ICntrl= 100147 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 0.022315379 0.028241000 0.011184914 2 6 0.002377791 -0.035408928 0.143340890 3 1 0.003227098 -0.000146772 0.009417716 4 1 -0.002677201 0.000522730 -0.007075174 5 6 -0.030095486 0.029326449 0.023225694 6 1 -0.000073815 -0.001878468 -0.002609225 7 1 -0.003864550 -0.000403361 0.009202616 8 1 0.002683153 0.000621295 -0.006639687 9 6 0.023449389 -0.027442719 -0.011267914 10 6 0.010809544 0.036917332 -0.140399125 11 1 0.003890575 0.000425515 -0.008861835 12 1 -0.003331877 -0.000923825 0.005913742 13 6 -0.027661227 -0.030692186 -0.026057826 14 1 -0.000241881 0.001297839 0.003288049 15 1 -0.003289698 0.000351405 -0.008692317 16 1 0.002482803 -0.000807308 0.006029483 ------------------------------------------------------------------- Cartesian Forces: Max 0.143340890 RMS 0.032641068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071410940 RMS 0.011526801 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08669 -0.00863 0.00794 0.01123 0.01359 Eigenvalues --- 0.01454 0.01589 0.01660 0.01867 0.02029 Eigenvalues --- 0.02116 0.02206 0.02664 0.02731 0.03217 Eigenvalues --- 0.03980 0.05023 0.05481 0.06082 0.06090 Eigenvalues --- 0.06154 0.06597 0.07714 0.07940 0.09110 Eigenvalues --- 0.09586 0.10289 0.11832 0.31133 0.33171 Eigenvalues --- 0.36793 0.38803 0.39084 0.39422 0.39663 Eigenvalues --- 0.39813 0.39851 0.40079 0.40281 0.40448 Eigenvalues --- 0.41394 0.49528 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 D22 1 -0.49370 0.38069 -0.18052 -0.17493 -0.16040 D66 D2 D55 R11 R12 1 -0.15752 -0.15405 -0.15189 0.14776 0.14734 RFO step: Lambda0=8.844285405D-05 Lambda=-8.18878107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03203451 RMS(Int)= 0.00104094 Iteration 2 RMS(Cart)= 0.00085816 RMS(Int)= 0.00061876 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00061876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.02687 0.00000 -0.01578 -0.01555 2.60843 R2 2.02621 -0.00157 0.00000 0.00028 0.00028 2.02650 R3 2.02953 -0.00002 0.00000 -0.00013 -0.00013 2.02941 R4 4.15740 0.03816 0.00000 -0.02615 -0.02620 4.13120 R5 2.62398 -0.03039 0.00000 -0.01481 -0.01460 2.60937 R6 2.03267 -0.00224 0.00000 0.00065 0.00065 2.03333 R7 4.12984 0.07141 0.00000 0.21373 0.21312 4.34296 R8 2.02621 -0.00722 0.00000 -0.00396 -0.00398 2.02224 R9 2.02953 -0.00005 0.00000 0.00001 0.00001 2.02955 R10 4.19732 0.02743 0.00000 -0.04795 -0.04737 4.14995 R11 4.27468 0.02186 0.00000 0.04972 0.04939 4.32407 R12 2.62398 -0.02603 0.00000 -0.01548 -0.01535 2.60863 R13 2.02621 -0.00157 0.00000 0.00036 0.00036 2.02657 R14 2.02953 -0.00012 0.00000 -0.00018 -0.00018 2.02935 R15 2.62398 -0.02992 0.00000 -0.01403 -0.01385 2.61013 R16 2.03267 -0.00189 0.00000 0.00060 0.00060 2.03327 R17 2.02621 -0.00763 0.00000 -0.00390 -0.00394 2.02227 R18 2.02953 -0.00015 0.00000 -0.00011 -0.00011 2.02942 A1 2.13613 -0.00022 0.00000 -0.00392 -0.00540 2.13073 A2 2.07928 -0.00025 0.00000 0.00356 0.00413 2.08341 A3 1.42678 0.00983 0.00000 0.04587 0.04666 1.47343 A4 2.05005 -0.00006 0.00000 -0.00516 -0.00473 2.04532 A5 1.50705 0.00821 0.00000 0.03541 0.03578 1.54284 A6 1.96800 -0.01638 0.00000 -0.05870 -0.05925 1.90875 A7 2.16954 0.00123 0.00000 -0.00373 -0.00641 2.16313 A8 2.05682 -0.00114 0.00000 0.00178 0.00241 2.05923 A9 1.46200 -0.00276 0.00000 -0.04208 -0.04197 1.42003 A10 2.05682 -0.00009 0.00000 0.00196 0.00267 2.05949 A11 1.43752 -0.00400 0.00000 -0.04306 -0.04285 1.39467 A12 1.83223 -0.00333 0.00000 0.04243 0.04207 1.87430 A13 2.13529 0.00007 0.00000 0.00610 0.00488 2.14017 A14 2.08593 0.00096 0.00000 0.00001 0.00057 2.08650 A15 1.40355 0.01077 0.00000 0.04756 0.04828 1.45184 A16 2.05005 -0.00075 0.00000 -0.00950 -0.00916 2.04089 A17 1.46569 0.00045 0.00000 0.02867 0.02870 1.49439 A18 2.00396 -0.01381 0.00000 -0.05828 -0.05883 1.94514 A19 1.45590 0.00239 0.00000 -0.02015 -0.01990 1.43600 A20 1.45219 0.00878 0.00000 0.04318 0.04386 1.49605 A21 1.51966 0.00856 0.00000 0.03555 0.03593 1.55559 A22 1.92798 -0.01555 0.00000 -0.05428 -0.05482 1.87316 A23 2.13613 -0.00067 0.00000 -0.00450 -0.00588 2.13026 A24 2.07928 0.00028 0.00000 0.00419 0.00465 2.08393 A25 2.05005 -0.00016 0.00000 -0.00547 -0.00505 2.04500 A26 1.43645 -0.00187 0.00000 -0.03829 -0.03821 1.39823 A27 1.42704 -0.00425 0.00000 -0.04346 -0.04318 1.38386 A28 1.87205 -0.00392 0.00000 0.04160 0.04121 1.91326 A29 2.16954 0.00081 0.00000 -0.00421 -0.00675 2.16279 A30 2.05682 -0.00099 0.00000 0.00210 0.00270 2.05953 A31 2.05682 0.00018 0.00000 0.00211 0.00284 2.05966 A32 1.41390 0.01094 0.00000 0.04818 0.04886 1.46276 A33 1.49249 0.00000 0.00000 0.02615 0.02616 1.51865 A34 1.96443 -0.01326 0.00000 -0.05461 -0.05513 1.90930 A35 2.13529 -0.00006 0.00000 0.00525 0.00409 2.13938 A36 2.08593 0.00116 0.00000 0.00040 0.00092 2.08685 A37 2.05005 -0.00083 0.00000 -0.00927 -0.00898 2.04107 A38 1.42948 0.00296 0.00000 -0.01722 -0.01697 1.41251 D1 3.03359 0.00410 0.00000 0.02211 0.02193 3.05552 D2 -0.10800 -0.00842 0.00000 -0.03475 -0.03475 -0.14275 D3 -1.91740 -0.00321 0.00000 -0.06101 -0.06082 -1.97822 D4 0.09840 0.00721 0.00000 0.05445 0.05446 0.15286 D5 -3.04319 -0.00531 0.00000 -0.00241 -0.00222 -3.04541 D6 1.43060 -0.00010 0.00000 -0.02867 -0.02829 1.40230 D7 -1.84783 0.02068 0.00000 0.09667 0.09644 -1.75139 D8 1.29376 0.00816 0.00000 0.03981 0.03976 1.33353 D9 -0.51564 0.01337 0.00000 0.01355 0.01369 -0.50194 D10 0.88978 0.00281 0.00000 0.02962 0.02780 0.91758 D11 3.03851 -0.00059 0.00000 0.01281 0.01250 3.05101 D12 -1.18036 0.00040 0.00000 0.01326 0.01240 -1.16796 D13 3.04493 -0.00089 0.00000 0.01004 0.00984 3.05478 D14 -1.08952 -0.00429 0.00000 -0.00677 -0.00546 -1.09498 D15 0.97479 -0.00330 0.00000 -0.00631 -0.00555 0.96923 D16 -1.17330 0.00017 0.00000 0.01103 0.01027 -1.16303 D17 0.97543 -0.00324 0.00000 -0.00578 -0.00503 0.97040 D18 3.03974 -0.00225 0.00000 -0.00532 -0.00512 3.03461 D19 -3.05308 -0.01198 0.00000 -0.02955 -0.02915 -3.08222 D20 -0.08103 -0.00999 0.00000 -0.05444 -0.05453 -0.13556 D21 1.89431 -0.01997 0.00000 -0.09565 -0.09556 1.79874 D22 0.08852 0.00054 0.00000 0.02731 0.02754 0.11606 D23 3.06056 0.00253 0.00000 0.00242 0.00215 3.06272 D24 -1.24729 -0.00744 0.00000 -0.03879 -0.03888 -1.28616 D25 1.88533 -0.00527 0.00000 0.05325 0.05335 1.93868 D26 -1.42580 -0.00328 0.00000 0.02836 0.02796 -1.39784 D27 0.54953 -0.01325 0.00000 -0.01285 -0.01306 0.53647 D28 0.89496 -0.00350 0.00000 -0.01556 -0.01648 0.87848 D29 3.10205 -0.00096 0.00000 0.00270 0.00258 3.10463 D30 -1.14439 -0.00192 0.00000 -0.00728 -0.00779 -1.15218 D31 3.09270 -0.00063 0.00000 0.00087 0.00085 3.09355 D32 -0.98339 0.00191 0.00000 0.01912 0.01991 -0.96349 D33 1.05335 0.00095 0.00000 0.00914 0.00954 1.06289 D34 -1.15068 -0.00161 0.00000 -0.00772 -0.00815 -1.15883 D35 1.05641 0.00093 0.00000 0.01053 0.01090 1.06732 D36 3.09316 -0.00002 0.00000 0.00055 0.00054 3.09369 D37 -1.70993 -0.00886 0.00000 -0.06914 -0.06971 -1.77964 D38 1.59791 -0.01097 0.00000 -0.04557 -0.04580 1.55211 D39 -0.40726 0.00454 0.00000 0.00668 0.00693 -0.40033 D40 -0.96996 -0.00698 0.00000 -0.03316 -0.03134 -1.00130 D41 -3.12999 -0.00473 0.00000 -0.02259 -0.02207 3.13112 D42 1.09509 -0.00208 0.00000 -0.01652 -0.01577 1.07932 D43 -3.13923 -0.00432 0.00000 -0.02005 -0.01964 3.12431 D44 0.98393 -0.00206 0.00000 -0.00948 -0.01038 0.97355 D45 -1.07418 0.00058 0.00000 -0.00341 -0.00408 -1.07825 D46 1.09283 -0.00202 0.00000 -0.01578 -0.01508 1.07775 D47 -1.06720 0.00023 0.00000 -0.00521 -0.00582 -1.07302 D48 -3.12530 0.00288 0.00000 0.00086 0.00048 -3.12482 D49 0.96879 -0.00087 0.00000 -0.02839 -0.02884 0.93995 D50 -0.51550 0.01336 0.00000 0.01243 0.01272 -0.50278 D51 -1.81579 0.02035 0.00000 0.09411 0.09396 -1.72182 D52 1.32581 0.00797 0.00000 0.03994 0.03997 1.36578 D53 -1.94931 -0.00284 0.00000 -0.05961 -0.05934 -2.00865 D54 3.03359 0.00416 0.00000 0.02207 0.02190 3.05549 D55 -0.10800 -0.00822 0.00000 -0.03210 -0.03209 -0.14009 D56 1.39869 0.00036 0.00000 -0.02581 -0.02539 1.37329 D57 0.09840 0.00736 0.00000 0.05587 0.05585 0.15425 D58 -3.04319 -0.00503 0.00000 0.00170 0.00186 -3.04133 D59 0.54939 -0.01326 0.00000 -0.01246 -0.01266 0.53673 D60 1.92503 -0.00583 0.00000 0.05049 0.05059 1.97562 D61 -1.38611 -0.00403 0.00000 0.02404 0.02367 -1.36243 D62 1.85447 -0.01905 0.00000 -0.09158 -0.09149 1.76298 D63 -3.05308 -0.01162 0.00000 -0.02863 -0.02824 -3.08132 D64 -0.08103 -0.00982 0.00000 -0.05508 -0.05516 -0.13619 D65 -1.28713 -0.00667 0.00000 -0.03741 -0.03750 -1.32462 D66 0.08852 0.00076 0.00000 0.02554 0.02575 0.11427 D67 3.06056 0.00256 0.00000 -0.00091 -0.00117 3.05940 D68 -0.40766 0.00450 0.00000 0.00623 0.00653 -0.40113 D69 -1.74104 -0.00872 0.00000 -0.06821 -0.06870 -1.80973 D70 1.56680 -0.01066 0.00000 -0.04313 -0.04332 1.52348 Item Value Threshold Converged? Maximum Force 0.071411 0.000450 NO RMS Force 0.011527 0.000300 NO Maximum Displacement 0.166427 0.001800 NO RMS Displacement 0.032695 0.001200 NO Predicted change in Energy=-3.495817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235869 -0.393931 0.622876 2 6 0 -0.019514 0.234059 0.800079 3 1 0 -2.167098 0.109520 0.794165 4 1 0 -1.267133 -1.462649 0.522087 5 6 0 1.200545 -0.402428 0.686037 6 1 0 -0.020959 1.293359 0.988854 7 1 0 2.129566 0.092111 0.879709 8 1 0 1.232382 -1.469722 0.570602 9 6 0 -1.177326 0.519930 -1.362223 10 6 0 0.071166 -0.057566 -1.477735 11 1 0 -2.074994 -0.009763 -1.614589 12 1 0 -1.256300 1.582413 -1.227591 13 6 0 1.255958 0.617533 -1.258002 14 1 0 0.122824 -1.107818 -1.705764 15 1 0 2.213738 0.163651 -1.405820 16 1 0 1.239631 1.680199 -1.103781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380323 0.000000 3 H 1.072376 2.151199 0.000000 4 H 1.073915 2.124300 1.831850 0.000000 5 C 2.437247 1.380821 3.408049 2.690796 0.000000 6 H 2.111135 1.075989 2.458717 3.060457 2.111744 7 H 3.410037 2.155235 4.297551 3.752698 1.070121 8 H 2.693014 2.126682 3.755056 2.499996 1.073990 9 C 2.186135 2.469372 2.407923 2.736660 3.271144 10 C 2.496808 2.298196 3.193630 2.786501 2.465022 11 H 2.420324 3.180420 2.413465 2.707194 4.021967 12 H 2.707504 2.731143 2.662041 3.511964 3.692919 13 C 3.281763 2.451445 4.023280 3.723152 2.196060 14 H 2.788950 2.846075 3.602124 2.649755 2.716573 15 H 4.040581 3.139804 4.902508 4.298621 2.392253 16 H 3.662166 2.702120 4.204168 4.336451 2.746327 6 7 8 9 10 6 H 0.000000 7 H 2.465698 0.000000 8 H 3.062746 1.827514 0.000000 9 C 2.731838 4.018062 3.674401 0.000000 10 C 2.813813 3.133202 2.745594 1.380427 0.000000 11 H 3.563019 4.889809 4.224367 1.072414 2.151050 12 H 2.553870 4.257441 4.329268 1.073886 2.124681 13 C 2.671258 2.368347 2.775064 2.437470 1.381222 14 H 3.612103 3.485902 2.558111 2.111392 1.075962 15 H 3.464762 2.288197 2.745398 3.410008 2.155162 16 H 2.473429 2.692256 3.567298 2.693455 2.127200 11 12 13 14 15 11 H 0.000000 12 H 1.831680 0.000000 13 C 3.408210 2.691349 0.000000 14 H 2.458544 3.060715 2.112184 0.000000 15 H 4.297311 3.753108 1.070141 2.465466 0.000000 16 H 3.755481 2.500912 1.073923 3.063117 1.827576 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 -1.259820 1.049553 0.136884 2 6 0 -0.025888 1.034543 -0.481565 3 1 0 -2.176084 1.058117 -0.420230 4 1 0 -1.320854 1.274381 1.185226 5 6 0 1.175711 1.121653 0.193148 6 1 0 0.002600 0.896340 -1.548261 7 1 0 2.118836 1.161347 -0.310933 8 1 0 1.177725 1.332324 1.246271 9 6 0 -1.185439 -1.118156 -0.136416 10 6 0 0.046194 -1.050063 0.483279 11 1 0 -2.098459 -1.203152 0.419678 12 1 0 -1.234614 -1.309253 -1.192018 13 6 0 1.250064 -1.038782 -0.193730 14 1 0 0.067966 -0.951827 1.554527 15 1 0 2.194338 -1.039750 0.309805 16 1 0 1.263608 -1.211010 -1.253666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4372247 4.4086001 2.6328920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.9767837271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.022748 -0.000579 0.000478 Ang= -2.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.526519636 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0004 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 0.014745206 0.026906104 0.003020897 2 6 0.001336230 -0.024775481 0.119178026 3 1 0.002332922 -0.000672747 0.008240745 4 1 -0.002517598 0.000658620 -0.005700639 5 6 -0.021192410 0.027915950 0.011476519 6 1 -0.000012798 -0.001406464 -0.001182080 7 1 -0.001967751 0.000391354 0.010313795 8 1 0.002426410 0.000759391 -0.005966899 9 6 0.015356255 -0.026525174 -0.003265055 10 6 0.008567510 0.026038207 -0.116665574 11 1 0.002869317 0.000899848 -0.007734016 12 1 -0.002995689 -0.000915884 0.004593418 13 6 -0.019853183 -0.029127135 -0.013594542 14 1 -0.000075161 0.001019438 0.001695306 15 1 -0.001260723 -0.000326446 -0.009694951 16 1 0.002241463 -0.000839582 0.005285049 ------------------------------------------------------------------- Cartesian Forces: Max 0.119178026 RMS 0.026759437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057670061 RMS 0.008985930 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 --- -0.08662 -0.00590 0.00794 0.01122 0.01358 Eigenvalues --- 0.01454 0.01588 0.01667 0.01867 0.02027 Eigenvalues --- 0.02121 0.02206 0.02670 0.02732 0.03213 Eigenvalues --- 0.03987 0.05020 0.05478 0.06078 0.06087 Eigenvalues --- 0.06147 0.06578 0.07705 0.07936 0.09094 Eigenvalues --- 0.09561 0.10263 0.11694 0.31105 0.33167 Eigenvalues --- 0.36781 0.38801 0.39086 0.39419 0.39663 Eigenvalues --- 0.39812 0.39851 0.40077 0.40280 0.40449 Eigenvalues --- 0.41388 0.49603 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 D22 1 -0.49832 0.38137 -0.18172 -0.17598 -0.15913 D66 D2 D55 R11 R12 1 -0.15618 -0.15299 -0.15076 0.14979 0.14906 RFO step: Lambda0=5.849315364D-05 Lambda=-6.46941218D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.03275084 RMS(Int)= 0.00084166 Iteration 2 RMS(Cart)= 0.00065571 RMS(Int)= 0.00065886 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00065886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.01732 0.00000 -0.00818 -0.00791 2.60052 R2 2.02650 -0.00103 0.00000 0.00061 0.00061 2.02710 R3 2.02941 -0.00005 0.00000 -0.00035 -0.00035 2.02906 R4 4.13120 0.02749 0.00000 -0.04039 -0.04067 4.09052 R5 2.60937 -0.01995 0.00000 -0.00728 -0.00703 2.60234 R6 2.03333 -0.00159 0.00000 0.00046 0.00046 2.03379 R7 4.34296 0.05767 0.00000 0.20521 0.20500 4.54796 R8 2.02224 -0.00471 0.00000 -0.00217 -0.00214 2.02010 R9 2.02955 -0.00004 0.00000 -0.00018 -0.00018 2.02937 R10 4.14995 0.01971 0.00000 -0.05800 -0.05758 4.09237 R11 4.32407 0.01769 0.00000 0.04925 0.04884 4.37290 R12 2.60863 -0.01672 0.00000 -0.00811 -0.00796 2.60067 R13 2.02657 -0.00103 0.00000 0.00066 0.00066 2.02723 R14 2.02935 -0.00011 0.00000 -0.00037 -0.00037 2.02898 R15 2.61013 -0.01967 0.00000 -0.00691 -0.00673 2.60340 R16 2.03327 -0.00136 0.00000 0.00035 0.00035 2.03362 R17 2.02227 -0.00499 0.00000 -0.00210 -0.00211 2.02016 R18 2.02942 -0.00011 0.00000 -0.00025 -0.00025 2.02917 A1 2.13073 -0.00061 0.00000 -0.00649 -0.00806 2.12267 A2 2.08341 0.00007 0.00000 0.00442 0.00498 2.08839 A3 1.47343 0.00880 0.00000 0.04804 0.04890 1.52233 A4 2.04532 -0.00009 0.00000 -0.00485 -0.00440 2.04092 A5 1.54284 0.00686 0.00000 0.03619 0.03650 1.57934 A6 1.90875 -0.01366 0.00000 -0.05849 -0.05902 1.84973 A7 2.16313 0.00032 0.00000 -0.00945 -0.01221 2.15093 A8 2.05923 -0.00084 0.00000 0.00333 0.00406 2.06329 A9 1.42003 -0.00350 0.00000 -0.04375 -0.04367 1.37636 A10 2.05949 0.00000 0.00000 0.00355 0.00435 2.06384 A11 1.39467 -0.00445 0.00000 -0.04435 -0.04412 1.35055 A12 1.87430 -0.00077 0.00000 0.04732 0.04685 1.92115 A13 2.14017 0.00019 0.00000 0.00297 0.00154 2.14171 A14 2.08650 0.00080 0.00000 0.00078 0.00131 2.08781 A15 1.45184 0.00953 0.00000 0.04910 0.04988 1.50171 A16 2.04089 -0.00088 0.00000 -0.00851 -0.00806 2.03283 A17 1.49439 0.00101 0.00000 0.03110 0.03115 1.52554 A18 1.94514 -0.01178 0.00000 -0.05823 -0.05874 1.88640 A19 1.43600 0.00121 0.00000 -0.02283 -0.02256 1.41344 A20 1.49605 0.00792 0.00000 0.04489 0.04563 1.54168 A21 1.55559 0.00709 0.00000 0.03589 0.03622 1.59182 A22 1.87316 -0.01289 0.00000 -0.05339 -0.05391 1.81925 A23 2.13026 -0.00089 0.00000 -0.00679 -0.00823 2.12202 A24 2.08393 0.00042 0.00000 0.00469 0.00511 2.08903 A25 2.04500 -0.00017 0.00000 -0.00510 -0.00468 2.04032 A26 1.39823 -0.00275 0.00000 -0.03975 -0.03967 1.35856 A27 1.38386 -0.00458 0.00000 -0.04394 -0.04365 1.34020 A28 1.91326 -0.00130 0.00000 0.04544 0.04492 1.95818 A29 2.16279 0.00004 0.00000 -0.00932 -0.01191 2.15088 A30 2.05953 -0.00072 0.00000 0.00345 0.00413 2.06366 A31 2.05966 0.00019 0.00000 0.00355 0.00434 2.06400 A32 1.46276 0.00965 0.00000 0.04907 0.04979 1.51255 A33 1.51865 0.00056 0.00000 0.02828 0.02832 1.54696 A34 1.90930 -0.01122 0.00000 -0.05383 -0.05433 1.85497 A35 2.13938 0.00009 0.00000 0.00229 0.00094 2.14033 A36 2.08685 0.00094 0.00000 0.00107 0.00155 2.08840 A37 2.04107 -0.00095 0.00000 -0.00836 -0.00797 2.03310 A38 1.41251 0.00174 0.00000 -0.01964 -0.01941 1.39310 D1 3.05552 0.00399 0.00000 0.02204 0.02169 3.07722 D2 -0.14275 -0.00706 0.00000 -0.03242 -0.03237 -0.17512 D3 -1.97822 -0.00441 0.00000 -0.06369 -0.06332 -2.04154 D4 0.15286 0.00710 0.00000 0.05691 0.05674 0.20960 D5 -3.04541 -0.00395 0.00000 0.00245 0.00267 -3.04274 D6 1.40230 -0.00131 0.00000 -0.02881 -0.02828 1.37403 D7 -1.75139 0.01788 0.00000 0.09685 0.09639 -1.65500 D8 1.33353 0.00683 0.00000 0.04239 0.04232 1.37585 D9 -0.50194 0.00947 0.00000 0.01113 0.01138 -0.49057 D10 0.91758 0.00171 0.00000 0.02623 0.02437 0.94195 D11 3.05101 -0.00040 0.00000 0.01295 0.01264 3.06365 D12 -1.16796 -0.00007 0.00000 0.01194 0.01104 -1.15692 D13 3.05478 -0.00066 0.00000 0.01027 0.01010 3.06488 D14 -1.09498 -0.00276 0.00000 -0.00301 -0.00163 -1.09661 D15 0.96923 -0.00243 0.00000 -0.00402 -0.00323 0.96601 D16 -1.16303 -0.00028 0.00000 0.00975 0.00897 -1.15406 D17 0.97040 -0.00238 0.00000 -0.00352 -0.00276 0.96764 D18 3.03461 -0.00205 0.00000 -0.00453 -0.00436 3.03026 D19 -3.08222 -0.00983 0.00000 -0.02633 -0.02573 -3.10796 D20 -0.13556 -0.00923 0.00000 -0.05661 -0.05652 -0.19208 D21 1.79874 -0.01739 0.00000 -0.09613 -0.09581 1.70293 D22 0.11606 0.00125 0.00000 0.02815 0.02836 0.14441 D23 3.06272 0.00184 0.00000 -0.00214 -0.00242 3.06029 D24 -1.28616 -0.00632 0.00000 -0.04166 -0.04172 -1.32788 D25 1.93868 -0.00187 0.00000 0.05930 0.05927 1.99796 D26 -1.39784 -0.00127 0.00000 0.02902 0.02849 -1.36935 D27 0.53647 -0.00943 0.00000 -0.01050 -0.01081 0.52566 D28 0.87848 -0.00344 0.00000 -0.01848 -0.01956 0.85892 D29 3.10463 -0.00070 0.00000 0.00230 0.00215 3.10678 D30 -1.15218 -0.00184 0.00000 -0.00895 -0.00954 -1.16172 D31 3.09355 -0.00049 0.00000 0.00053 0.00056 3.09411 D32 -0.96349 0.00225 0.00000 0.02131 0.02227 -0.94122 D33 1.06289 0.00111 0.00000 0.01007 0.01057 1.07346 D34 -1.15883 -0.00161 0.00000 -0.00939 -0.00988 -1.16871 D35 1.06732 0.00113 0.00000 0.01139 0.01183 1.07915 D36 3.09369 -0.00002 0.00000 0.00015 0.00014 3.09383 D37 -1.77964 -0.00872 0.00000 -0.07323 -0.07375 -1.85339 D38 1.55211 -0.00948 0.00000 -0.04462 -0.04482 1.50729 D39 -0.40033 0.00340 0.00000 0.00604 0.00630 -0.39403 D40 -1.00130 -0.00487 0.00000 -0.02971 -0.02784 -1.02914 D41 3.13112 -0.00359 0.00000 -0.02085 -0.02033 3.11080 D42 1.07932 -0.00139 0.00000 -0.01567 -0.01486 1.06447 D43 3.12431 -0.00324 0.00000 -0.01829 -0.01790 3.10641 D44 0.97355 -0.00195 0.00000 -0.00942 -0.01039 0.96316 D45 -1.07825 0.00025 0.00000 -0.00424 -0.00492 -1.08317 D46 1.07775 -0.00132 0.00000 -0.01483 -0.01409 1.06366 D47 -1.07302 -0.00004 0.00000 -0.00597 -0.00657 -1.07959 D48 -3.12482 0.00217 0.00000 -0.00079 -0.00111 -3.12592 D49 0.93995 -0.00138 0.00000 -0.02969 -0.03019 0.90975 D50 -0.50278 0.00950 0.00000 0.01028 0.01068 -0.49210 D51 -1.72182 0.01753 0.00000 0.09353 0.09318 -1.62865 D52 1.36578 0.00665 0.00000 0.04170 0.04173 1.40751 D53 -2.00865 -0.00402 0.00000 -0.06145 -0.06102 -2.06967 D54 3.05549 0.00401 0.00000 0.02180 0.02148 3.07697 D55 -0.14009 -0.00686 0.00000 -0.03002 -0.02998 -0.17007 D56 1.37329 -0.00082 0.00000 -0.02531 -0.02475 1.34855 D57 0.15425 0.00721 0.00000 0.05794 0.05775 0.21200 D58 -3.04133 -0.00367 0.00000 0.00612 0.00630 -3.03504 D59 0.53673 -0.00940 0.00000 -0.01002 -0.01034 0.52640 D60 1.97562 -0.00239 0.00000 0.05588 0.05584 2.03146 D61 -1.36243 -0.00197 0.00000 0.02433 0.02383 -1.33860 D62 1.76298 -0.01653 0.00000 -0.09130 -0.09102 1.67196 D63 -3.08132 -0.00952 0.00000 -0.02540 -0.02484 -3.10616 D64 -0.13619 -0.00910 0.00000 -0.05695 -0.05684 -0.19304 D65 -1.32462 -0.00563 0.00000 -0.03947 -0.03955 -1.36417 D66 0.11427 0.00138 0.00000 0.02643 0.02663 0.14089 D67 3.05940 0.00180 0.00000 -0.00512 -0.00538 3.05402 D68 -0.40113 0.00337 0.00000 0.00566 0.00599 -0.39514 D69 -1.80973 -0.00853 0.00000 -0.07127 -0.07170 -1.88143 D70 1.52348 -0.00913 0.00000 -0.04146 -0.04161 1.48187 Item Value Threshold Converged? Maximum Force 0.057670 0.000450 NO RMS Force 0.008986 0.000300 NO Maximum Displacement 0.169015 0.001800 NO RMS Displacement 0.033090 0.001200 NO Predicted change in Energy=-2.885525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228221 -0.363631 0.624273 2 6 0 -0.021179 0.256345 0.853248 3 1 0 -2.160173 0.130564 0.818990 4 1 0 -1.261313 -1.428193 0.488207 5 6 0 1.193326 -0.370693 0.685301 6 1 0 -0.024279 1.308783 1.078293 7 1 0 2.125204 0.109560 0.894346 8 1 0 1.225670 -1.433494 0.534780 9 6 0 -1.169826 0.489819 -1.364132 10 6 0 0.072608 -0.078887 -1.528120 11 1 0 -2.066719 -0.030876 -1.638507 12 1 0 -1.253090 1.547614 -1.199981 13 6 0 1.248782 0.585270 -1.257077 14 1 0 0.124861 -1.121332 -1.790167 15 1 0 2.209612 0.145086 -1.417881 16 1 0 1.231355 1.642961 -1.072668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376137 0.000000 3 H 1.072697 2.142963 0.000000 4 H 1.073732 2.123407 1.829505 0.000000 5 C 2.422326 1.377100 3.393388 2.680001 0.000000 6 H 2.110114 1.076234 2.453055 3.060962 2.111313 7 H 3.397397 2.151788 4.286090 3.741407 1.068990 8 H 2.678469 2.124055 3.740452 2.487424 1.073895 9 C 2.164611 2.508122 2.424020 2.668014 3.244248 10 C 2.531013 2.406676 3.246245 2.768672 2.498077 11 H 2.435975 3.236599 2.464566 2.669098 4.017891 12 H 2.642229 2.720428 2.628131 3.421326 3.635813 13 C 3.251989 2.484847 4.017186 3.660686 2.165588 14 H 2.869575 2.984455 3.687320 2.684517 2.798753 15 H 4.030866 3.185410 4.909055 4.260950 2.392120 16 H 3.599380 2.683412 4.167514 4.252260 2.673332 6 7 8 9 10 6 H 0.000000 7 H 2.468248 0.000000 8 H 3.062329 1.821940 0.000000 9 C 2.819295 4.012797 3.611565 0.000000 10 C 2.954387 3.180723 2.723980 1.376213 0.000000 11 H 3.653389 4.899723 4.186925 1.072763 2.142711 12 H 2.599528 4.226946 4.247429 1.073689 2.123830 13 C 2.756466 2.371294 2.699388 2.422857 1.377662 14 H 3.762415 3.566942 2.591256 2.110339 1.076147 15 H 3.546173 2.314040 2.696840 3.397401 2.151535 16 H 2.512951 2.649420 3.471095 2.679620 2.124828 11 12 13 14 15 11 H 0.000000 12 H 1.829188 0.000000 13 C 3.393769 2.681180 0.000000 14 H 2.452574 3.061101 2.111842 0.000000 15 H 4.285632 3.742308 1.069025 2.467509 0.000000 16 H 3.741550 2.489532 1.073788 3.062753 1.822029 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 -1.249253 1.035960 0.169355 2 6 0 -0.025478 1.106281 -0.456091 3 1 0 -2.167146 1.103035 -0.381690 4 1 0 -1.310229 1.165320 1.233520 5 6 0 1.171654 1.097880 0.224504 6 1 0 -0.000456 1.066138 -1.531285 7 1 0 2.116684 1.183056 -0.267839 8 1 0 1.176049 1.212823 1.292220 9 6 0 -1.181106 -1.101067 -0.168307 10 6 0 0.045454 -1.119933 0.455518 11 1 0 -2.092584 -1.239633 0.380171 12 1 0 -1.236449 -1.201588 -1.235846 13 6 0 1.239747 -1.019688 -0.223871 14 1 0 0.069599 -1.118093 1.531392 15 1 0 2.188086 -1.067132 0.267266 16 1 0 1.250337 -1.100519 -1.294560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495507 4.3606510 2.6248726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6870241307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 -0.022977 -0.000601 0.000973 Ang= -2.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724648. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554933513 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008769933 0.025525209 -0.003004075 2 6 0.000845091 -0.018185333 0.096179795 3 1 0.001482402 -0.001298325 0.007003573 4 1 -0.002110388 0.000707059 -0.003927668 5 6 -0.014156276 0.026503788 0.002145230 6 1 0.000019838 -0.001395752 0.000188606 7 1 -0.000585369 0.000645190 0.010805573 8 1 0.001961536 0.000827269 -0.004680131 9 6 0.008971554 -0.025294343 0.002638772 10 6 0.006887031 0.019027173 -0.094104439 11 1 0.001908276 0.001446194 -0.006548627 12 1 -0.002427983 -0.000822884 0.002923986 13 6 -0.013633143 -0.027479485 -0.003750484 14 1 0.000039918 0.001112061 0.000291912 15 1 0.000184369 -0.000520673 -0.010119387 16 1 0.001843213 -0.000797148 0.003957364 ------------------------------------------------------------------- Cartesian Forces: Max 0.096179795 RMS 0.021689586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045567353 RMS 0.006926136 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 --- -0.08649 0.00072 0.00792 0.01121 0.01354 Eigenvalues --- 0.01462 0.01585 0.01673 0.01866 0.02022 Eigenvalues --- 0.02137 0.02206 0.02690 0.02761 0.03204 Eigenvalues --- 0.04001 0.05009 0.05467 0.06068 0.06078 Eigenvalues --- 0.06125 0.06520 0.07679 0.07915 0.09047 Eigenvalues --- 0.09502 0.10180 0.11493 0.31026 0.33153 Eigenvalues --- 0.36744 0.38795 0.39096 0.39411 0.39662 Eigenvalues --- 0.39811 0.39856 0.40072 0.40278 0.40449 Eigenvalues --- 0.41369 0.49669 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 D22 1 -0.50344 0.38266 -0.18209 -0.17623 -0.15760 D66 D2 R11 R12 R1 1 -0.15460 -0.15155 0.15127 0.15078 0.15025 RFO step: Lambda0=3.605047253D-05 Lambda=-5.03617343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.03156358 RMS(Int)= 0.00132323 Iteration 2 RMS(Cart)= 0.00106942 RMS(Int)= 0.00060342 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00060342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60052 -0.01008 0.00000 -0.00500 -0.00480 2.59572 R2 2.02710 -0.00061 0.00000 0.00054 0.00054 2.02764 R3 2.02906 -0.00014 0.00000 -0.00046 -0.00046 2.02859 R4 4.09052 0.01880 0.00000 -0.01346 -0.01346 4.07706 R5 2.60234 -0.01220 0.00000 -0.00422 -0.00401 2.59833 R6 2.03379 -0.00133 0.00000 -0.00029 -0.00029 2.03350 R7 4.54796 0.04557 0.00000 0.21881 0.21837 4.76633 R8 2.02010 -0.00274 0.00000 -0.00058 -0.00055 2.01955 R9 2.02937 -0.00010 0.00000 -0.00030 -0.00030 2.02907 R10 4.09237 0.01326 0.00000 -0.03422 -0.03379 4.05858 R11 4.37290 0.01405 0.00000 0.06367 0.06339 4.43630 R12 2.60067 -0.00960 0.00000 -0.00488 -0.00481 2.59585 R13 2.02723 -0.00062 0.00000 0.00056 0.00056 2.02779 R14 2.02898 -0.00018 0.00000 -0.00047 -0.00047 2.02851 R15 2.60340 -0.01207 0.00000 -0.00431 -0.00420 2.59920 R16 2.03362 -0.00115 0.00000 -0.00036 -0.00036 2.03326 R17 2.02016 -0.00294 0.00000 -0.00056 -0.00056 2.01961 R18 2.02917 -0.00014 0.00000 -0.00030 -0.00030 2.02886 A1 2.12267 -0.00071 0.00000 -0.00778 -0.00917 2.11349 A2 2.08839 0.00012 0.00000 0.00539 0.00587 2.09426 A3 1.52233 0.00766 0.00000 0.04942 0.05008 1.57241 A4 2.04092 -0.00016 0.00000 -0.00494 -0.00453 2.03639 A5 1.57934 0.00568 0.00000 0.03408 0.03429 1.61362 A6 1.84973 -0.01096 0.00000 -0.05883 -0.05921 1.79052 A7 2.15093 -0.00032 0.00000 -0.00940 -0.01203 2.13889 A8 2.06329 -0.00061 0.00000 0.00202 0.00265 2.06594 A9 1.37636 -0.00363 0.00000 -0.03985 -0.03982 1.33654 A10 2.06384 0.00007 0.00000 0.00219 0.00289 2.06673 A11 1.35055 -0.00437 0.00000 -0.04104 -0.04094 1.30961 A12 1.92115 0.00083 0.00000 0.03942 0.03908 1.96023 A13 2.14171 0.00015 0.00000 -0.00044 -0.00178 2.13993 A14 2.08781 0.00056 0.00000 0.00208 0.00254 2.09035 A15 1.50171 0.00821 0.00000 0.05126 0.05193 1.55364 A16 2.03283 -0.00081 0.00000 -0.00737 -0.00697 2.02587 A17 1.52554 0.00139 0.00000 0.02869 0.02872 1.55426 A18 1.88640 -0.00967 0.00000 -0.05716 -0.05755 1.82885 A19 1.41344 0.00031 0.00000 -0.02162 -0.02137 1.39207 A20 1.54168 0.00688 0.00000 0.04517 0.04571 1.58739 A21 1.59182 0.00582 0.00000 0.03323 0.03347 1.62529 A22 1.81925 -0.01023 0.00000 -0.05259 -0.05295 1.76630 A23 2.12202 -0.00088 0.00000 -0.00783 -0.00904 2.11299 A24 2.08903 0.00033 0.00000 0.00534 0.00567 2.09470 A25 2.04032 -0.00022 0.00000 -0.00511 -0.00473 2.03559 A26 1.35856 -0.00301 0.00000 -0.03525 -0.03526 1.32330 A27 1.34020 -0.00437 0.00000 -0.03967 -0.03955 1.30066 A28 1.95818 0.00030 0.00000 0.03522 0.03485 1.99303 A29 2.15088 -0.00047 0.00000 -0.00890 -0.01135 2.13953 A30 2.06366 -0.00052 0.00000 0.00201 0.00257 2.06623 A31 2.06400 0.00019 0.00000 0.00212 0.00277 2.06677 A32 1.51255 0.00823 0.00000 0.05031 0.05091 1.56346 A33 1.54696 0.00097 0.00000 0.02521 0.02523 1.57219 A34 1.85497 -0.00910 0.00000 -0.05154 -0.05193 1.80304 A35 2.14033 0.00010 0.00000 -0.00074 -0.00192 2.13841 A36 2.08840 0.00064 0.00000 0.00217 0.00253 2.09093 A37 2.03310 -0.00087 0.00000 -0.00737 -0.00705 2.02605 A38 1.39310 0.00078 0.00000 -0.01794 -0.01774 1.37535 D1 3.07722 0.00352 0.00000 0.02461 0.02441 3.10163 D2 -0.17512 -0.00573 0.00000 -0.03093 -0.03086 -0.20598 D3 -2.04154 -0.00488 0.00000 -0.05565 -0.05542 -2.09696 D4 0.20960 0.00674 0.00000 0.05688 0.05680 0.26640 D5 -3.04274 -0.00251 0.00000 0.00134 0.00152 -3.04122 D6 1.37403 -0.00166 0.00000 -0.02338 -0.02304 1.35099 D7 -1.65500 0.01496 0.00000 0.09564 0.09523 -1.55976 D8 1.37585 0.00571 0.00000 0.04009 0.03996 1.41581 D9 -0.49057 0.00657 0.00000 0.01537 0.01540 -0.47517 D10 0.94195 0.00068 0.00000 0.01656 0.01454 0.95650 D11 3.06365 -0.00027 0.00000 0.00832 0.00787 3.07152 D12 -1.15692 -0.00040 0.00000 0.00452 0.00355 -1.15337 D13 3.06488 -0.00047 0.00000 0.00602 0.00575 3.07062 D14 -1.09661 -0.00143 0.00000 -0.00222 -0.00093 -1.09754 D15 0.96601 -0.00155 0.00000 -0.00602 -0.00525 0.96076 D16 -1.15406 -0.00056 0.00000 0.00242 0.00160 -1.15246 D17 0.96764 -0.00151 0.00000 -0.00582 -0.00508 0.96256 D18 3.03026 -0.00164 0.00000 -0.00962 -0.00940 3.02086 D19 -3.10796 -0.00764 0.00000 -0.02681 -0.02644 -3.13439 D20 -0.19208 -0.00827 0.00000 -0.05832 -0.05830 -0.25038 D21 1.70293 -0.01464 0.00000 -0.09462 -0.09432 1.60861 D22 0.14441 0.00165 0.00000 0.02876 0.02888 0.17329 D23 3.06029 0.00103 0.00000 -0.00275 -0.00299 3.05730 D24 -1.32788 -0.00535 0.00000 -0.03905 -0.03901 -1.36689 D25 1.99796 0.00043 0.00000 0.05315 0.05314 2.05110 D26 -1.36935 -0.00020 0.00000 0.02164 0.02128 -1.34807 D27 0.52566 -0.00657 0.00000 -0.01466 -0.01474 0.51092 D28 0.85892 -0.00347 0.00000 -0.02342 -0.02420 0.83473 D29 3.10678 -0.00054 0.00000 0.00172 0.00155 3.10834 D30 -1.16172 -0.00184 0.00000 -0.01180 -0.01226 -1.17398 D31 3.09411 -0.00037 0.00000 0.00109 0.00116 3.09527 D32 -0.94122 0.00256 0.00000 0.02623 0.02691 -0.91431 D33 1.07346 0.00126 0.00000 0.01271 0.01310 1.08656 D34 -1.16871 -0.00166 0.00000 -0.01163 -0.01196 -1.18067 D35 1.07915 0.00127 0.00000 0.01351 0.01379 1.09294 D36 3.09383 -0.00003 0.00000 -0.00002 -0.00003 3.09380 D37 -1.85339 -0.00824 0.00000 -0.07384 -0.07416 -1.92755 D38 1.50729 -0.00779 0.00000 -0.04437 -0.04452 1.46278 D39 -0.39403 0.00246 0.00000 0.00613 0.00632 -0.38771 D40 -1.02914 -0.00310 0.00000 -0.02058 -0.01857 -1.04771 D41 3.11080 -0.00257 0.00000 -0.01438 -0.01374 3.09706 D42 1.06447 -0.00084 0.00000 -0.00825 -0.00737 1.05709 D43 3.10641 -0.00228 0.00000 -0.01185 -0.01139 3.09502 D44 0.96316 -0.00175 0.00000 -0.00565 -0.00655 0.95661 D45 -1.08317 -0.00003 0.00000 0.00048 -0.00019 -1.08336 D46 1.06366 -0.00078 0.00000 -0.00729 -0.00651 1.05715 D47 -1.07959 -0.00026 0.00000 -0.00109 -0.00167 -1.08126 D48 -3.12592 0.00147 0.00000 0.00504 0.00469 -3.12123 D49 0.90975 -0.00166 0.00000 -0.02352 -0.02399 0.88577 D50 -0.49210 0.00664 0.00000 0.01501 0.01521 -0.47689 D51 -1.62865 0.01460 0.00000 0.09124 0.09097 -1.53768 D52 1.40751 0.00552 0.00000 0.03752 0.03748 1.44498 D53 -2.06967 -0.00444 0.00000 -0.05196 -0.05167 -2.12134 D54 3.07697 0.00351 0.00000 0.02426 0.02409 3.10106 D55 -0.17007 -0.00556 0.00000 -0.02946 -0.02940 -0.19947 D56 1.34855 -0.00115 0.00000 -0.01885 -0.01848 1.33007 D57 0.21200 0.00681 0.00000 0.05738 0.05728 0.26928 D58 -3.03504 -0.00227 0.00000 0.00366 0.00379 -3.03125 D59 0.52640 -0.00654 0.00000 -0.01423 -0.01437 0.51203 D60 2.03146 -0.00007 0.00000 0.04836 0.04834 2.07980 D61 -1.33860 -0.00084 0.00000 0.01607 0.01573 -1.32287 D62 1.67196 -0.01385 0.00000 -0.08850 -0.08829 1.58367 D63 -3.10616 -0.00739 0.00000 -0.02592 -0.02558 -3.13174 D64 -0.19304 -0.00816 0.00000 -0.05820 -0.05819 -0.25123 D65 -1.36417 -0.00473 0.00000 -0.03477 -0.03477 -1.39894 D66 0.14089 0.00173 0.00000 0.02782 0.02794 0.16883 D67 3.05402 0.00096 0.00000 -0.00447 -0.00467 3.04934 D68 -0.39514 0.00245 0.00000 0.00595 0.00621 -0.38894 D69 -1.88143 -0.00797 0.00000 -0.07023 -0.07049 -1.95192 D70 1.48187 -0.00740 0.00000 -0.04003 -0.04015 1.44172 Item Value Threshold Converged? Maximum Force 0.045567 0.000450 NO RMS Force 0.006926 0.000300 NO Maximum Displacement 0.174265 0.001800 NO RMS Displacement 0.032412 0.001200 NO Predicted change in Energy=-2.445420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222255 -0.335820 0.631328 2 6 0 -0.022856 0.272425 0.911065 3 1 0 -2.153934 0.150577 0.847392 4 1 0 -1.259807 -1.394917 0.460227 5 6 0 1.187359 -0.341398 0.689349 6 1 0 -0.027404 1.316752 1.170510 7 1 0 2.120908 0.128452 0.912620 8 1 0 1.223138 -1.398734 0.505858 9 6 0 -1.163768 0.462429 -1.372201 10 6 0 0.074246 -0.094408 -1.582459 11 1 0 -2.059019 -0.051129 -1.665880 12 1 0 -1.253696 1.514709 -1.180125 13 6 0 1.243085 0.555587 -1.261283 14 1 0 0.127058 -1.128695 -1.874250 15 1 0 2.205968 0.124998 -1.433422 16 1 0 1.227593 1.608070 -1.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373598 0.000000 3 H 1.072982 2.135508 0.000000 4 H 1.073486 2.124461 1.826995 0.000000 5 C 2.410319 1.374976 3.381014 2.674140 0.000000 6 H 2.109355 1.076081 2.446733 3.062102 2.111072 7 H 3.386947 2.148593 4.275396 3.735578 1.068701 8 H 2.669358 2.123551 3.731169 2.483367 1.073736 9 C 2.157487 2.559509 2.450361 2.610890 3.228610 10 C 2.576829 2.522233 3.305901 2.764704 2.541876 11 H 2.461379 3.300196 2.523138 2.639097 4.021235 12 H 2.589750 2.726043 2.604248 3.340167 3.591492 13 C 3.233340 2.530195 4.018741 3.610060 2.147709 14 H 2.954186 3.121473 3.774493 2.728379 2.883767 15 H 4.028432 3.238212 4.920520 4.231743 2.400260 16 H 3.550595 2.681911 4.142274 4.181547 2.612806 6 7 8 9 10 6 H 0.000000 7 H 2.468563 0.000000 8 H 3.062594 1.817621 0.000000 9 C 2.913172 4.015102 3.562071 0.000000 10 C 3.095246 3.234797 2.717036 1.373665 0.000000 11 H 3.747488 4.914539 4.159932 1.073062 2.135334 12 H 2.658658 4.205857 4.179162 1.073440 2.124750 13 C 2.847303 2.383039 2.634874 2.411208 1.375439 14 H 3.908278 3.650000 2.634241 2.109493 1.075956 15 H 3.631624 2.347587 2.654906 3.387142 2.148160 16 H 2.567053 2.615044 3.385414 2.671148 2.124227 11 12 13 14 15 11 H 0.000000 12 H 1.826568 0.000000 13 C 3.381670 2.675895 0.000000 14 H 2.446120 3.062005 2.111410 0.000000 15 H 4.274947 3.736942 1.068730 2.467376 0.000000 16 H 3.732866 2.486461 1.073627 3.062799 1.817655 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 -1.247355 1.020853 0.196483 2 6 0 -0.032916 1.181709 -0.424836 3 1 0 -2.166425 1.134411 -0.345463 4 1 0 -1.311461 1.058939 1.267376 5 6 0 1.161420 1.088516 0.250023 6 1 0 -0.011189 1.232982 -1.499476 7 1 0 2.106589 1.219846 -0.231151 8 1 0 1.170654 1.114401 1.323407 9 6 0 -1.170696 -1.099449 -0.194914 10 6 0 0.052862 -1.192378 0.422521 11 1 0 -2.078731 -1.291182 0.343763 12 1 0 -1.234182 -1.116146 -1.266345 13 6 0 1.237826 -0.999123 -0.248555 14 1 0 0.079606 -1.277139 1.494799 15 1 0 2.189521 -1.080329 0.230889 16 1 0 1.248775 -0.996546 -1.322123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852455 4.2518580 2.5936821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9509452175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.021035 -0.000642 -0.002409 Ang= -2.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724689. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579158548 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0008 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 0.003717053 0.022296647 -0.007632764 2 6 0.000303984 -0.013257296 0.070846161 3 1 0.000632980 -0.001766010 0.005401921 4 1 -0.001538174 0.000553239 -0.001823567 5 6 -0.007497061 0.023450775 -0.006029255 6 1 0.000043013 -0.001286953 0.001340808 7 1 0.000317827 0.000504282 0.010582356 8 1 0.001365965 0.000683431 -0.002872208 9 6 0.003660165 -0.022086737 0.007230133 10 6 0.004820674 0.013566006 -0.069435858 11 1 0.000948389 0.001806248 -0.005023815 12 1 -0.001692043 -0.000554240 0.001024009 13 6 -0.007625596 -0.024015010 0.004967253 14 1 0.000123565 0.001063681 -0.000867338 15 1 0.001082864 -0.000388459 -0.009902090 16 1 0.001336395 -0.000569605 0.002194254 ------------------------------------------------------------------- Cartesian Forces: Max 0.070846161 RMS 0.016428690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032676896 RMS 0.004900940 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 --- -0.08629 0.00777 0.01007 0.01116 0.01346 Eigenvalues --- 0.01504 0.01580 0.01687 0.01865 0.02013 Eigenvalues --- 0.02161 0.02209 0.02690 0.02853 0.03187 Eigenvalues --- 0.04014 0.04988 0.05450 0.06050 0.06062 Eigenvalues --- 0.06091 0.06430 0.07637 0.07867 0.08977 Eigenvalues --- 0.09364 0.10051 0.10772 0.30884 0.33131 Eigenvalues --- 0.36683 0.38787 0.39097 0.39398 0.39661 Eigenvalues --- 0.39808 0.39856 0.40064 0.40275 0.40448 Eigenvalues --- 0.41342 0.49541 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 D22 1 0.50870 -0.38530 0.18156 0.17564 0.15580 R12 R1 D66 R11 D2 1 -0.15294 -0.15281 0.15275 -0.15209 0.14966 RFO step: Lambda0=9.675854299D-06 Lambda=-3.57054447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03178655 RMS(Int)= 0.00098953 Iteration 2 RMS(Cart)= 0.00073391 RMS(Int)= 0.00065764 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00065764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59572 -0.00415 0.00000 0.00293 0.00317 2.59890 R2 2.02764 -0.00026 0.00000 0.00081 0.00081 2.02845 R3 2.02859 -0.00020 0.00000 -0.00063 -0.00063 2.02797 R4 4.07706 0.01071 0.00000 -0.03201 -0.03203 4.04502 R5 2.59833 -0.00560 0.00000 0.00195 0.00219 2.60052 R6 2.03350 -0.00093 0.00000 -0.00050 -0.00050 2.03299 R7 4.76633 0.03268 0.00000 0.20976 0.20936 4.97569 R8 2.01955 -0.00110 0.00000 0.00136 0.00144 2.02099 R9 2.02907 -0.00014 0.00000 -0.00050 -0.00050 2.02857 R10 4.05858 0.00710 0.00000 -0.04496 -0.04472 4.01386 R11 4.43630 0.01031 0.00000 0.07453 0.07429 4.51059 R12 2.59585 -0.00381 0.00000 0.00304 0.00316 2.59901 R13 2.02779 -0.00028 0.00000 0.00078 0.00078 2.02858 R14 2.02851 -0.00022 0.00000 -0.00063 -0.00063 2.02787 R15 2.59920 -0.00553 0.00000 0.00163 0.00177 2.60097 R16 2.03326 -0.00078 0.00000 -0.00052 -0.00052 2.03274 R17 2.01961 -0.00122 0.00000 0.00134 0.00139 2.02100 R18 2.02886 -0.00015 0.00000 -0.00046 -0.00046 2.02841 A1 2.11349 -0.00054 0.00000 -0.00744 -0.00908 2.10442 A2 2.09426 -0.00004 0.00000 0.00162 0.00193 2.09618 A3 1.57241 0.00600 0.00000 0.05248 0.05306 1.62547 A4 2.03639 -0.00025 0.00000 -0.00565 -0.00524 2.03115 A5 1.61362 0.00431 0.00000 0.03697 0.03705 1.65068 A6 1.79052 -0.00777 0.00000 -0.05274 -0.05302 1.73751 A7 2.13889 -0.00054 0.00000 -0.01181 -0.01462 2.12427 A8 2.06594 -0.00045 0.00000 0.00203 0.00279 2.06872 A9 1.33654 -0.00322 0.00000 -0.04095 -0.04085 1.29569 A10 2.06673 0.00000 0.00000 0.00214 0.00292 2.06964 A11 1.30961 -0.00375 0.00000 -0.04149 -0.04137 1.26824 A12 1.96023 0.00175 0.00000 0.04317 0.04269 2.00293 A13 2.13993 0.00007 0.00000 -0.00460 -0.00632 2.13361 A14 2.09035 0.00019 0.00000 0.00005 0.00036 2.09070 A15 1.55364 0.00641 0.00000 0.05319 0.05385 1.60749 A16 2.02587 -0.00059 0.00000 -0.00485 -0.00435 2.02152 A17 1.55426 0.00161 0.00000 0.03368 0.03382 1.58808 A18 1.82885 -0.00704 0.00000 -0.05255 -0.05287 1.77597 A19 1.39207 -0.00045 0.00000 -0.02733 -0.02710 1.36497 A20 1.58739 0.00540 0.00000 0.04808 0.04857 1.63596 A21 1.62529 0.00434 0.00000 0.03519 0.03532 1.66061 A22 1.76630 -0.00714 0.00000 -0.04597 -0.04626 1.72003 A23 2.11299 -0.00062 0.00000 -0.00736 -0.00877 2.10421 A24 2.09470 0.00007 0.00000 0.00140 0.00155 2.09626 A25 2.03559 -0.00028 0.00000 -0.00574 -0.00541 2.03017 A26 1.32330 -0.00276 0.00000 -0.03654 -0.03650 1.28680 A27 1.30066 -0.00367 0.00000 -0.03946 -0.03934 1.26132 A28 1.99303 0.00127 0.00000 0.03757 0.03708 2.03011 A29 2.13953 -0.00062 0.00000 -0.01134 -0.01394 2.12559 A30 2.06623 -0.00038 0.00000 0.00200 0.00267 2.06890 A31 2.06677 0.00008 0.00000 0.00216 0.00287 2.06964 A32 1.56346 0.00634 0.00000 0.05145 0.05205 1.61551 A33 1.57219 0.00126 0.00000 0.02982 0.02993 1.60212 A34 1.80304 -0.00652 0.00000 -0.04618 -0.04652 1.75652 A35 2.13841 0.00006 0.00000 -0.00436 -0.00586 2.13255 A36 2.09093 0.00023 0.00000 -0.00013 0.00006 2.09099 A37 2.02605 -0.00065 0.00000 -0.00511 -0.00472 2.02133 A38 1.37535 -0.00007 0.00000 -0.02335 -0.02317 1.35219 D1 3.10163 0.00276 0.00000 0.02227 0.02201 3.12365 D2 -0.20598 -0.00420 0.00000 -0.03161 -0.03153 -0.23751 D3 -2.09696 -0.00464 0.00000 -0.06058 -0.06026 -2.15722 D4 0.26640 0.00594 0.00000 0.06706 0.06688 0.33327 D5 -3.04122 -0.00102 0.00000 0.01318 0.01333 -3.02789 D6 1.35099 -0.00146 0.00000 -0.01578 -0.01539 1.33560 D7 -1.55976 0.01140 0.00000 0.09691 0.09650 -1.46326 D8 1.41581 0.00445 0.00000 0.04303 0.04296 1.45877 D9 -0.47517 0.00401 0.00000 0.01406 0.01423 -0.46094 D10 0.95650 -0.00020 0.00000 0.00926 0.00710 0.96360 D11 3.07152 -0.00020 0.00000 0.00727 0.00680 3.07832 D12 -1.15337 -0.00059 0.00000 0.00258 0.00150 -1.15187 D13 3.07062 -0.00031 0.00000 0.00552 0.00527 3.07590 D14 -1.09754 -0.00031 0.00000 0.00352 0.00497 -1.09257 D15 0.96076 -0.00070 0.00000 -0.00116 -0.00033 0.96043 D16 -1.15246 -0.00068 0.00000 0.00102 0.00008 -1.15238 D17 0.96256 -0.00068 0.00000 -0.00098 -0.00022 0.96234 D18 3.02086 -0.00106 0.00000 -0.00566 -0.00552 3.01534 D19 -3.13439 -0.00516 0.00000 -0.02195 -0.02160 3.12719 D20 -0.25038 -0.00681 0.00000 -0.06660 -0.06645 -0.31683 D21 1.60861 -0.01117 0.00000 -0.09620 -0.09583 1.51277 D22 0.17329 0.00184 0.00000 0.03196 0.03198 0.20527 D23 3.05730 0.00019 0.00000 -0.01269 -0.01287 3.04444 D24 -1.36689 -0.00417 0.00000 -0.04228 -0.04225 -1.40914 D25 2.05110 0.00203 0.00000 0.06101 0.06081 2.11191 D26 -1.34807 0.00038 0.00000 0.01636 0.01596 -1.33211 D27 0.51092 -0.00398 0.00000 -0.01323 -0.01342 0.49750 D28 0.83473 -0.00332 0.00000 -0.03003 -0.03083 0.80389 D29 3.10834 -0.00038 0.00000 -0.00003 -0.00018 3.10816 D30 -1.17398 -0.00177 0.00000 -0.01585 -0.01633 -1.19032 D31 3.09527 -0.00021 0.00000 0.00046 0.00061 3.09588 D32 -0.91431 0.00273 0.00000 0.03046 0.03126 -0.88305 D33 1.08656 0.00134 0.00000 0.01465 0.01511 1.10167 D34 -1.18067 -0.00161 0.00000 -0.01530 -0.01563 -1.19630 D35 1.09294 0.00132 0.00000 0.01470 0.01503 1.10796 D36 3.09380 -0.00006 0.00000 -0.00112 -0.00113 3.09268 D37 -1.92755 -0.00710 0.00000 -0.07964 -0.07977 -2.00732 D38 1.46278 -0.00561 0.00000 -0.03720 -0.03724 1.42553 D39 -0.38771 0.00154 0.00000 0.00527 0.00549 -0.38221 D40 -1.04771 -0.00144 0.00000 -0.01441 -0.01227 -1.05998 D41 3.09706 -0.00147 0.00000 -0.00965 -0.00900 3.08806 D42 1.05709 -0.00034 0.00000 -0.00669 -0.00566 1.05143 D43 3.09502 -0.00127 0.00000 -0.00713 -0.00670 3.08833 D44 0.95661 -0.00130 0.00000 -0.00237 -0.00343 0.95318 D45 -1.08336 -0.00017 0.00000 0.00059 -0.00009 -1.08345 D46 1.05715 -0.00030 0.00000 -0.00574 -0.00483 1.05232 D47 -1.08126 -0.00034 0.00000 -0.00098 -0.00157 -1.08283 D48 -3.12123 0.00080 0.00000 0.00198 0.00177 -3.11946 D49 0.88577 -0.00167 0.00000 -0.02384 -0.02444 0.86133 D50 -0.47689 0.00409 0.00000 0.01405 0.01439 -0.46250 D51 -1.53768 0.01105 0.00000 0.09198 0.09171 -1.44597 D52 1.44498 0.00422 0.00000 0.03905 0.03907 1.48405 D53 -2.12134 -0.00422 0.00000 -0.05574 -0.05536 -2.17670 D54 3.10106 0.00275 0.00000 0.02219 0.02196 3.12302 D55 -0.19947 -0.00408 0.00000 -0.03074 -0.03068 -0.23015 D56 1.33007 -0.00100 0.00000 -0.01054 -0.01012 1.31995 D57 0.26928 0.00597 0.00000 0.06739 0.06720 0.33648 D58 -3.03125 -0.00086 0.00000 0.01446 0.01456 -3.01669 D59 0.51203 -0.00396 0.00000 -0.01299 -0.01326 0.49877 D60 2.07980 0.00157 0.00000 0.05522 0.05501 2.13482 D61 -1.32287 -0.00017 0.00000 0.01025 0.00987 -1.31301 D62 1.58367 -0.01053 0.00000 -0.08984 -0.08958 1.49409 D63 -3.13174 -0.00500 0.00000 -0.02163 -0.02131 3.13014 D64 -0.25123 -0.00674 0.00000 -0.06660 -0.06646 -0.31768 D65 -1.39894 -0.00366 0.00000 -0.03687 -0.03690 -1.43584 D66 0.16883 0.00188 0.00000 0.03134 0.03137 0.20021 D67 3.04934 0.00014 0.00000 -0.01364 -0.01378 3.03557 D68 -0.38894 0.00153 0.00000 0.00517 0.00548 -0.38346 D69 -1.95192 -0.00679 0.00000 -0.07488 -0.07496 -2.02688 D70 1.44172 -0.00522 0.00000 -0.03215 -0.03217 1.40955 Item Value Threshold Converged? Maximum Force 0.032677 0.000450 NO RMS Force 0.004901 0.000300 NO Maximum Displacement 0.177715 0.001800 NO RMS Displacement 0.032215 0.001200 NO Predicted change in Energy=-1.806212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218800 -0.306213 0.632874 2 6 0 -0.024057 0.287625 0.966547 3 1 0 -2.150694 0.169670 0.872282 4 1 0 -1.258946 -1.359914 0.433467 5 6 0 1.183601 -0.311215 0.689600 6 1 0 -0.029624 1.321326 1.264553 7 1 0 2.117818 0.148644 0.933571 8 1 0 1.221252 -1.362949 0.477989 9 6 0 -1.160251 0.433296 -1.375007 10 6 0 0.076467 -0.109657 -1.634390 11 1 0 -2.054448 -0.070658 -1.689328 12 1 0 -1.254295 1.480840 -1.162030 13 6 0 1.239558 0.525157 -1.262044 14 1 0 0.130314 -1.133889 -1.958632 15 1 0 2.204189 0.103959 -1.451347 16 1 0 1.224535 1.572876 -1.029199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375278 0.000000 3 H 1.073409 2.131990 0.000000 4 H 1.073155 2.126855 1.824116 0.000000 5 C 2.403076 1.376136 3.373744 2.670470 0.000000 6 H 2.112354 1.075814 2.445225 3.064472 2.113689 7 H 3.380877 2.146632 4.269003 3.732075 1.069463 8 H 2.663556 2.124589 3.724836 2.480599 1.073472 9 C 2.140535 2.606728 2.469977 2.548709 3.211004 10 C 2.618557 2.633024 3.364770 2.760888 2.582112 11 H 2.479197 3.362220 2.574659 2.607923 4.025187 12 H 2.533082 2.732780 2.580916 3.258146 3.547300 13 C 3.213318 2.572890 4.021881 3.559603 2.124044 14 H 3.036619 3.255949 3.862167 2.775475 2.966368 15 H 4.028532 3.293179 4.936454 4.205800 2.407825 16 H 3.501906 2.682136 4.120290 4.111974 2.550637 6 7 8 9 10 6 H 0.000000 7 H 2.469056 0.000000 8 H 3.064100 1.815571 0.000000 9 C 3.005694 4.019490 3.511645 0.000000 10 C 3.234632 3.290632 2.709874 1.375337 0.000000 11 H 3.842258 4.933102 4.134911 1.073478 2.131980 12 H 2.722787 4.187772 4.111586 1.073104 2.126907 13 C 2.937414 2.394541 2.567683 2.404222 1.376376 14 H 4.054945 3.736295 2.679503 2.112403 1.075678 15 H 3.721293 2.386900 2.615401 3.381383 2.146238 16 H 2.626308 2.584349 3.300106 2.665602 2.124908 11 12 13 14 15 11 H 0.000000 12 H 1.823577 0.000000 13 C 3.374617 2.672571 0.000000 14 H 2.444620 3.064070 2.113786 0.000000 15 H 4.268854 3.733714 1.069466 2.467907 0.000000 16 H 3.726755 2.484092 1.073386 3.063942 1.815392 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 -1.300706 0.931220 0.218545 2 6 0 -0.109116 1.249102 -0.390103 3 1 0 -2.229304 1.040395 -0.308707 4 1 0 -1.362794 0.884720 1.288893 5 6 0 1.092897 1.137917 0.270617 6 1 0 -0.099035 1.393011 -1.456201 7 1 0 2.025495 1.370404 -0.198385 8 1 0 1.109209 1.083938 1.342607 9 6 0 -1.101443 -1.155111 -0.216666 10 6 0 0.130326 -1.255249 0.386881 11 1 0 -1.991411 -1.448168 0.307192 12 1 0 -1.174237 -1.102695 -1.286014 13 6 0 1.289387 -0.907101 -0.268696 14 1 0 0.170252 -1.423424 1.448580 15 1 0 2.249471 -0.972692 0.197879 16 1 0 1.294284 -0.830160 -1.339310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184004 4.1596894 2.5606818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2168270808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 -0.019462 -0.001265 -0.029764 Ang= -4.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724687. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597030172 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0011 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 0.001640264 0.018824754 -0.009195554 2 6 -0.000419372 -0.011234268 0.047981830 3 1 0.000008651 -0.001974506 0.003780462 4 1 -0.001115003 0.000215575 0.000091368 5 6 -0.003579082 0.020323343 -0.010136640 6 1 0.000044527 -0.001205112 0.001920649 7 1 0.000634341 -0.000080095 0.009513974 8 1 0.001039051 0.000402620 -0.000990056 9 6 0.001541729 -0.018496992 0.008896935 10 6 0.002544137 0.011033602 -0.047234644 11 1 0.000225583 0.001911766 -0.003506262 12 1 -0.001139491 -0.000153907 -0.000655824 13 6 -0.003983673 -0.020427748 0.009476619 14 1 0.000150747 0.000997000 -0.001458350 15 1 0.001308713 0.000108470 -0.008932092 16 1 0.001098879 -0.000244502 0.000447586 ------------------------------------------------------------------- Cartesian Forces: Max 0.047981830 RMS 0.012012557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021495419 RMS 0.003324780 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 --- -0.08599 0.00764 0.01108 0.01292 0.01336 Eigenvalues --- 0.01569 0.01602 0.01710 0.01863 0.01999 Eigenvalues --- 0.02174 0.02223 0.02677 0.03024 0.03165 Eigenvalues --- 0.04023 0.04950 0.05426 0.06009 0.06029 Eigenvalues --- 0.06056 0.06313 0.07580 0.07802 0.08884 Eigenvalues --- 0.09248 0.09872 0.10415 0.30679 0.33101 Eigenvalues --- 0.36585 0.38777 0.39097 0.39380 0.39659 Eigenvalues --- 0.39804 0.39855 0.40054 0.40271 0.40447 Eigenvalues --- 0.41311 0.49309 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 R1 1 -0.51166 0.39150 -0.17986 -0.17396 0.15527 R12 D22 R11 D66 R5 1 0.15503 -0.15427 0.15161 -0.15116 -0.14729 RFO step: Lambda0=5.000717360D-07 Lambda=-2.31743785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.03115646 RMS(Int)= 0.00091137 Iteration 2 RMS(Cart)= 0.00070838 RMS(Int)= 0.00071929 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00071929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59890 -0.00154 0.00000 0.00756 0.00788 2.60678 R2 2.02845 -0.00004 0.00000 0.00111 0.00111 2.02956 R3 2.02797 -0.00019 0.00000 -0.00041 -0.00041 2.02756 R4 4.04502 0.00525 0.00000 -0.05538 -0.05529 3.98974 R5 2.60052 -0.00211 0.00000 0.00394 0.00420 2.60472 R6 2.03299 -0.00063 0.00000 -0.00041 -0.00041 2.03258 R7 4.97569 0.02150 0.00000 0.19473 0.19409 5.16979 R8 2.02099 -0.00024 0.00000 0.00257 0.00270 2.02370 R9 2.02857 -0.00016 0.00000 -0.00048 -0.00048 2.02808 R10 4.01386 0.00293 0.00000 -0.05228 -0.05212 3.96174 R11 4.51059 0.00734 0.00000 0.09589 0.09572 4.60630 R12 2.59901 -0.00131 0.00000 0.00765 0.00787 2.60688 R13 2.02858 -0.00006 0.00000 0.00107 0.00107 2.02965 R14 2.02787 -0.00018 0.00000 -0.00040 -0.00040 2.02748 R15 2.60097 -0.00203 0.00000 0.00375 0.00394 2.60491 R16 2.03274 -0.00050 0.00000 -0.00038 -0.00038 2.03235 R17 2.02100 -0.00030 0.00000 0.00255 0.00264 2.02364 R18 2.02841 -0.00016 0.00000 -0.00041 -0.00041 2.02799 A1 2.10442 -0.00031 0.00000 -0.00699 -0.00900 2.09542 A2 2.09618 -0.00024 0.00000 -0.00380 -0.00386 2.09233 A3 1.62547 0.00435 0.00000 0.05546 0.05588 1.68136 A4 2.03115 -0.00034 0.00000 -0.00815 -0.00795 2.02321 A5 1.65068 0.00309 0.00000 0.03984 0.03981 1.69049 A6 1.73751 -0.00493 0.00000 -0.04095 -0.04107 1.69644 A7 2.12427 -0.00048 0.00000 -0.01234 -0.01533 2.10893 A8 2.06872 -0.00031 0.00000 0.00141 0.00232 2.07104 A9 1.29569 -0.00244 0.00000 -0.04138 -0.04122 1.25447 A10 2.06964 -0.00012 0.00000 0.00096 0.00179 2.07143 A11 1.26824 -0.00276 0.00000 -0.03940 -0.03929 1.22895 A12 2.00293 0.00176 0.00000 0.04443 0.04385 2.04677 A13 2.13361 0.00003 0.00000 -0.00863 -0.01084 2.12277 A14 2.09070 -0.00014 0.00000 -0.00275 -0.00274 2.08797 A15 1.60749 0.00466 0.00000 0.05416 0.05473 1.66222 A16 2.02152 -0.00044 0.00000 -0.00428 -0.00386 2.01766 A17 1.58808 0.00163 0.00000 0.04083 0.04109 1.62916 A18 1.77597 -0.00464 0.00000 -0.04422 -0.04444 1.73153 A19 1.36497 -0.00084 0.00000 -0.03451 -0.03429 1.33068 A20 1.63596 0.00392 0.00000 0.05123 0.05161 1.68757 A21 1.66061 0.00305 0.00000 0.03717 0.03719 1.69779 A22 1.72003 -0.00445 0.00000 -0.03409 -0.03424 1.68579 A23 2.10421 -0.00036 0.00000 -0.00688 -0.00862 2.09560 A24 2.09626 -0.00019 0.00000 -0.00406 -0.00426 2.09199 A25 2.03017 -0.00036 0.00000 -0.00816 -0.00807 2.02211 A26 1.28680 -0.00213 0.00000 -0.03744 -0.03738 1.24942 A27 1.26132 -0.00267 0.00000 -0.03714 -0.03707 1.22425 A28 2.03011 0.00135 0.00000 0.03751 0.03695 2.06706 A29 2.12559 -0.00054 0.00000 -0.01232 -0.01510 2.11049 A30 2.06890 -0.00026 0.00000 0.00148 0.00227 2.07117 A31 2.06964 -0.00006 0.00000 0.00118 0.00190 2.07154 A32 1.61551 0.00454 0.00000 0.05190 0.05244 1.66795 A33 1.60212 0.00136 0.00000 0.03645 0.03665 1.63877 A34 1.75652 -0.00421 0.00000 -0.03739 -0.03764 1.71888 A35 2.13255 0.00003 0.00000 -0.00798 -0.00991 2.12264 A36 2.09099 -0.00011 0.00000 -0.00315 -0.00328 2.08772 A37 2.02133 -0.00048 0.00000 -0.00467 -0.00437 2.01696 A38 1.35219 -0.00056 0.00000 -0.03015 -0.02999 1.32220 D1 3.12365 0.00194 0.00000 0.01795 0.01777 3.14142 D2 -0.23751 -0.00287 0.00000 -0.03441 -0.03431 -0.27182 D3 -2.15722 -0.00376 0.00000 -0.06536 -0.06499 -2.22220 D4 0.33327 0.00496 0.00000 0.08202 0.08179 0.41506 D5 -3.02789 0.00015 0.00000 0.02966 0.02970 -2.99818 D6 1.33560 -0.00074 0.00000 -0.00129 -0.00097 1.33462 D7 -1.46326 0.00814 0.00000 0.09702 0.09677 -1.36649 D8 1.45877 0.00333 0.00000 0.04466 0.04469 1.50345 D9 -0.46094 0.00244 0.00000 0.01371 0.01401 -0.44693 D10 0.96360 -0.00074 0.00000 0.00036 -0.00190 0.96170 D11 3.07832 -0.00014 0.00000 0.00566 0.00518 3.08350 D12 -1.15187 -0.00065 0.00000 -0.00081 -0.00199 -1.15386 D13 3.07590 -0.00016 0.00000 0.00477 0.00456 3.08045 D14 -1.09257 0.00044 0.00000 0.01007 0.01164 -1.08092 D15 0.96043 -0.00007 0.00000 0.00360 0.00447 0.96489 D16 -1.15238 -0.00068 0.00000 -0.00169 -0.00272 -1.15510 D17 0.96234 -0.00007 0.00000 0.00361 0.00437 0.96671 D18 3.01534 -0.00059 0.00000 -0.00286 -0.00281 3.01253 D19 3.12719 -0.00306 0.00000 -0.01623 -0.01602 3.11117 D20 -0.31683 -0.00530 0.00000 -0.07874 -0.07849 -0.39533 D21 1.51277 -0.00794 0.00000 -0.09831 -0.09798 1.41479 D22 0.20527 0.00178 0.00000 0.03611 0.03601 0.24129 D23 3.04444 -0.00046 0.00000 -0.02641 -0.02646 3.01797 D24 -1.40914 -0.00310 0.00000 -0.04597 -0.04595 -1.45509 D25 2.11191 0.00252 0.00000 0.06851 0.06812 2.18003 D26 -1.33211 0.00029 0.00000 0.00599 0.00565 -1.32646 D27 0.49750 -0.00235 0.00000 -0.01357 -0.01384 0.48365 D28 0.80389 -0.00283 0.00000 -0.03772 -0.03839 0.76550 D29 3.10816 -0.00022 0.00000 -0.00188 -0.00196 3.10620 D30 -1.19032 -0.00153 0.00000 -0.02035 -0.02076 -1.21108 D31 3.09588 0.00000 0.00000 0.00015 0.00037 3.09625 D32 -0.88305 0.00261 0.00000 0.03599 0.03681 -0.84624 D33 1.10167 0.00129 0.00000 0.01752 0.01800 1.11967 D34 -1.19630 -0.00138 0.00000 -0.01923 -0.01948 -1.21578 D35 1.10796 0.00123 0.00000 0.01661 0.01695 1.12492 D36 3.09268 -0.00009 0.00000 -0.00185 -0.00185 3.09082 D37 -2.00732 -0.00561 0.00000 -0.08421 -0.08406 -2.09138 D38 1.42553 -0.00350 0.00000 -0.02429 -0.02419 1.40135 D39 -0.38221 0.00093 0.00000 0.00528 0.00551 -0.37670 D40 -1.05998 -0.00019 0.00000 -0.00487 -0.00258 -1.06256 D41 3.08806 -0.00062 0.00000 -0.00292 -0.00226 3.08580 D42 1.05143 0.00012 0.00000 -0.00153 -0.00034 1.05109 D43 3.08833 -0.00051 0.00000 -0.00082 -0.00043 3.08790 D44 0.95318 -0.00094 0.00000 0.00114 -0.00011 0.95307 D45 -1.08345 -0.00020 0.00000 0.00253 0.00181 -1.08164 D46 1.05232 0.00012 0.00000 -0.00080 0.00025 1.05257 D47 -1.08283 -0.00030 0.00000 0.00116 0.00056 -1.08226 D48 -3.11946 0.00043 0.00000 0.00255 0.00249 -3.11697 D49 0.86133 -0.00155 0.00000 -0.02495 -0.02566 0.83567 D50 -0.46250 0.00252 0.00000 0.01400 0.01445 -0.44805 D51 -1.44597 0.00784 0.00000 0.09183 0.09169 -1.35428 D52 1.48405 0.00309 0.00000 0.03914 0.03924 1.52329 D53 -2.17670 -0.00338 0.00000 -0.05953 -0.05911 -2.23582 D54 3.12302 0.00194 0.00000 0.01829 0.01813 3.14114 D55 -0.23015 -0.00281 0.00000 -0.03440 -0.03432 -0.26447 D56 1.31995 -0.00036 0.00000 0.00439 0.00474 1.32468 D57 0.33648 0.00497 0.00000 0.08222 0.08198 0.41846 D58 -3.01669 0.00022 0.00000 0.02952 0.02953 -2.98716 D59 0.49877 -0.00237 0.00000 -0.01362 -0.01398 0.48479 D60 2.13482 0.00212 0.00000 0.06176 0.06137 2.19619 D61 -1.31301 -0.00015 0.00000 -0.00055 -0.00090 -1.31390 D62 1.49409 -0.00747 0.00000 -0.09202 -0.09180 1.40229 D63 3.13014 -0.00298 0.00000 -0.01664 -0.01645 3.11369 D64 -0.31768 -0.00526 0.00000 -0.07895 -0.07871 -0.39640 D65 -1.43584 -0.00269 0.00000 -0.03934 -0.03938 -1.47522 D66 0.20021 0.00180 0.00000 0.03604 0.03597 0.23618 D67 3.03557 -0.00048 0.00000 -0.02627 -0.02629 3.00927 D68 -0.38346 0.00093 0.00000 0.00532 0.00567 -0.37779 D69 -2.02688 -0.00530 0.00000 -0.07860 -0.07843 -2.10531 D70 1.40955 -0.00317 0.00000 -0.01888 -0.01876 1.39079 Item Value Threshold Converged? Maximum Force 0.021495 0.000450 NO RMS Force 0.003325 0.000300 NO Maximum Displacement 0.176644 0.001800 NO RMS Displacement 0.031115 0.001200 NO Predicted change in Energy=-1.249026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216594 -0.275423 0.627431 2 6 0 -0.024965 0.299178 1.018238 3 1 0 -2.149123 0.186717 0.892543 4 1 0 -1.258223 -1.325612 0.411647 5 6 0 1.180952 -0.280381 0.686960 6 1 0 -0.031269 1.319673 1.358029 7 1 0 2.113818 0.169112 0.959964 8 1 0 1.220721 -1.327765 0.456314 9 6 0 -1.158077 0.403168 -1.370965 10 6 0 0.078823 -0.122012 -1.682884 11 1 0 -2.051803 -0.088188 -1.707703 12 1 0 -1.254067 1.448430 -1.148899 13 6 0 1.237122 0.494359 -1.260289 14 1 0 0.133964 -1.134420 -2.041541 15 1 0 2.202320 0.082924 -1.474454 16 1 0 1.223018 1.539136 -1.015488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379448 0.000000 3 H 1.073996 2.130843 0.000000 4 H 1.072936 2.128103 1.819918 0.000000 5 C 2.398290 1.378358 3.368953 2.667936 0.000000 6 H 2.117333 1.075597 2.446542 3.065712 2.116599 7 H 3.376364 2.143526 4.263510 3.729009 1.070894 8 H 2.660303 2.124720 3.720188 2.479347 1.073215 9 C 2.111279 2.646328 2.480421 2.485239 3.189570 10 C 2.653148 2.735733 3.419339 2.761051 2.618383 11 H 2.487063 3.418900 2.616547 2.579269 4.027661 12 H 2.475565 2.743712 2.561352 3.182865 3.505494 13 C 3.190105 2.612019 4.024423 3.512037 2.096463 14 H 3.112121 3.382708 3.945470 2.827166 3.044714 15 H 4.029305 3.349787 4.954644 4.185296 2.418034 16 H 3.455939 2.689052 4.103773 4.049698 2.492136 6 7 8 9 10 6 H 0.000000 7 H 2.466505 0.000000 8 H 3.064229 1.814366 0.000000 9 C 3.091454 4.024091 3.463201 0.000000 10 C 3.367154 3.348224 2.708125 1.379504 0.000000 11 H 3.932345 4.953286 4.114479 1.074043 2.131039 12 H 2.792221 4.174519 4.050746 1.072894 2.127916 13 C 3.024161 2.409130 2.503423 2.399488 1.378461 14 H 4.196064 3.824664 2.730880 2.117361 1.075474 15 H 3.813322 2.437550 2.584849 3.377208 2.143520 16 H 2.693507 2.563767 3.222628 2.662030 2.124621 11 12 13 14 15 11 H 0.000000 12 H 1.819297 0.000000 13 C 3.369951 2.669960 0.000000 14 H 2.446145 3.065054 2.116656 0.000000 15 H 4.263947 3.730577 1.070865 2.466092 0.000000 16 H 3.721801 2.482333 1.073167 3.063777 1.813900 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 -1.041160 -1.195508 0.233184 2 6 0 -1.319270 0.021730 -0.353213 3 1 0 -1.294732 -2.107506 -0.274191 4 1 0 -0.939136 -1.264512 1.299028 5 6 0 -1.000937 1.201912 0.283738 6 1 0 -1.549627 0.047765 -1.403530 7 1 0 -1.185963 2.153380 -0.171550 8 1 0 -0.880460 1.213614 1.350105 9 6 0 1.018298 -1.212770 -0.231394 10 6 0 1.324415 0.000138 0.350135 11 1 0 1.263867 -2.128645 0.273025 12 1 0 0.903779 -1.281043 -1.295971 13 6 0 1.017735 1.186188 -0.281837 14 1 0 1.576405 0.022200 1.395439 15 1 0 1.227390 2.133914 0.170504 16 1 0 0.883988 1.200696 -1.346538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5558958 4.0862818 2.5291580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6194942235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.742552 -0.011484 -0.012549 -0.669573 Ang= -84.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.609331788 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0013 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 0.000636533 0.013999373 -0.008353715 2 6 -0.000960666 -0.009279969 0.027761400 3 1 -0.000388272 -0.001805148 0.002137285 4 1 -0.000918956 -0.000199434 0.001481329 5 6 -0.001022158 0.015778398 -0.009892671 6 1 -0.000024620 -0.001065296 0.001940000 7 1 0.000648328 -0.000681423 0.007462741 8 1 0.001005551 0.000068363 0.000477752 9 6 0.000588471 -0.013582683 0.008181463 10 6 0.000670677 0.008807538 -0.027576032 11 1 -0.000256632 0.001672094 -0.001987950 12 1 -0.000854972 0.000261025 -0.001798533 13 6 -0.001474362 -0.015513038 0.009563407 14 1 0.000083159 0.000859154 -0.001526215 15 1 0.001146458 0.000598767 -0.007074949 16 1 0.001121461 0.000082280 -0.000795310 ------------------------------------------------------------------- Cartesian Forces: Max 0.027761400 RMS 0.007955105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012041330 RMS 0.002013200 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08552 0.00740 0.01103 0.01321 0.01364 Eigenvalues --- 0.01559 0.01634 0.01758 0.01859 0.01980 Eigenvalues --- 0.02167 0.02222 0.02654 0.03120 0.03226 Eigenvalues --- 0.04011 0.04906 0.05393 0.05909 0.05980 Eigenvalues --- 0.06029 0.06190 0.07507 0.07723 0.08771 Eigenvalues --- 0.09123 0.09650 0.10205 0.30415 0.33062 Eigenvalues --- 0.36426 0.38767 0.39098 0.39360 0.39656 Eigenvalues --- 0.39800 0.39853 0.40043 0.40267 0.40446 Eigenvalues --- 0.41287 0.49045 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 R1 1 -0.51461 0.39890 -0.17731 -0.17151 0.15773 R12 D22 R11 R5 R15 1 0.15716 -0.15238 0.15046 -0.14987 -0.14944 RFO step: Lambda0=5.468277684D-06 Lambda=-1.24661183D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.02889037 RMS(Int)= 0.00096008 Iteration 2 RMS(Cart)= 0.00073231 RMS(Int)= 0.00075690 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00075690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60678 -0.00009 0.00000 0.01073 0.01108 2.61786 R2 2.02956 0.00009 0.00000 0.00139 0.00139 2.03095 R3 2.02756 -0.00007 0.00000 0.00039 0.00039 2.02795 R4 3.98974 0.00185 0.00000 -0.07439 -0.07405 3.91569 R5 2.60472 0.00002 0.00000 0.00516 0.00547 2.61019 R6 2.03258 -0.00040 0.00000 -0.00005 -0.00005 2.03253 R7 5.16979 0.01204 0.00000 0.16776 0.16678 5.33656 R8 2.02370 0.00017 0.00000 0.00328 0.00345 2.02714 R9 2.02808 -0.00013 0.00000 -0.00009 -0.00009 2.02799 R10 3.96174 0.00074 0.00000 -0.05168 -0.05163 3.91011 R11 4.60630 0.00494 0.00000 0.13716 0.13713 4.74343 R12 2.60688 0.00003 0.00000 0.01091 0.01122 2.61811 R13 2.02965 0.00007 0.00000 0.00135 0.00135 2.03099 R14 2.02748 -0.00004 0.00000 0.00044 0.00044 2.02791 R15 2.60491 0.00007 0.00000 0.00510 0.00539 2.61030 R16 2.03235 -0.00030 0.00000 0.00000 0.00000 2.03235 R17 2.02364 0.00015 0.00000 0.00324 0.00335 2.02699 R18 2.02799 -0.00012 0.00000 -0.00001 -0.00001 2.02798 A1 2.09542 -0.00002 0.00000 -0.00645 -0.00861 2.08681 A2 2.09233 -0.00043 0.00000 -0.01058 -0.01137 2.08096 A3 1.68136 0.00269 0.00000 0.05449 0.05461 1.73596 A4 2.02321 -0.00045 0.00000 -0.01333 -0.01372 2.00948 A5 1.69049 0.00186 0.00000 0.03878 0.03871 1.72921 A6 1.69644 -0.00240 0.00000 -0.01889 -0.01872 1.67772 A7 2.10893 -0.00012 0.00000 -0.00881 -0.01175 2.09718 A8 2.07104 -0.00027 0.00000 -0.00042 0.00061 2.07165 A9 1.25447 -0.00149 0.00000 -0.03880 -0.03861 1.21586 A10 2.07143 -0.00028 0.00000 -0.00222 -0.00143 2.07000 A11 1.22895 -0.00158 0.00000 -0.03260 -0.03255 1.19640 A12 2.04677 0.00127 0.00000 0.04180 0.04122 2.08799 A13 2.12277 0.00014 0.00000 -0.01305 -0.01585 2.10693 A14 2.08797 -0.00037 0.00000 -0.00573 -0.00614 2.08183 A15 1.66222 0.00287 0.00000 0.05230 0.05259 1.71481 A16 2.01766 -0.00041 0.00000 -0.00690 -0.00687 2.01080 A17 1.62916 0.00137 0.00000 0.05051 0.05098 1.68015 A18 1.73153 -0.00250 0.00000 -0.03189 -0.03196 1.69957 A19 1.33068 -0.00084 0.00000 -0.04478 -0.04466 1.28602 A20 1.68757 0.00245 0.00000 0.05139 0.05154 1.73911 A21 1.69779 0.00178 0.00000 0.03541 0.03539 1.73319 A22 1.68579 -0.00211 0.00000 -0.01331 -0.01319 1.67260 A23 2.09560 -0.00006 0.00000 -0.00665 -0.00854 2.08705 A24 2.09199 -0.00039 0.00000 -0.01052 -0.01142 2.08058 A25 2.02211 -0.00045 0.00000 -0.01309 -0.01356 2.00855 A26 1.24942 -0.00133 0.00000 -0.03613 -0.03606 1.21335 A27 1.22425 -0.00150 0.00000 -0.03059 -0.03064 1.19361 A28 2.06706 0.00097 0.00000 0.03400 0.03346 2.10052 A29 2.11049 -0.00018 0.00000 -0.00964 -0.01242 2.09808 A30 2.07117 -0.00022 0.00000 -0.00023 0.00065 2.07182 A31 2.07154 -0.00025 0.00000 -0.00179 -0.00113 2.07041 A32 1.66795 0.00276 0.00000 0.05007 0.05040 1.71834 A33 1.63877 0.00119 0.00000 0.04599 0.04639 1.68517 A34 1.71888 -0.00221 0.00000 -0.02570 -0.02582 1.69306 A35 2.12264 0.00012 0.00000 -0.01255 -0.01504 2.10760 A36 2.08772 -0.00034 0.00000 -0.00603 -0.00655 2.08116 A37 2.01696 -0.00043 0.00000 -0.00708 -0.00717 2.00980 A38 1.32220 -0.00067 0.00000 -0.04046 -0.04041 1.28179 D1 3.14142 0.00119 0.00000 0.01412 0.01420 -3.12757 D2 -0.27182 -0.00167 0.00000 -0.03410 -0.03398 -0.30580 D3 -2.22220 -0.00249 0.00000 -0.06436 -0.06401 -2.28621 D4 0.41506 0.00374 0.00000 0.10037 0.10012 0.51518 D5 -2.99818 0.00088 0.00000 0.05214 0.05194 -2.94624 D6 1.33462 0.00006 0.00000 0.02188 0.02191 1.35653 D7 -1.36649 0.00502 0.00000 0.09179 0.09188 -1.27462 D8 1.50345 0.00216 0.00000 0.04356 0.04370 1.54715 D9 -0.44693 0.00135 0.00000 0.01331 0.01366 -0.43326 D10 0.96170 -0.00099 0.00000 -0.00885 -0.01082 0.95087 D11 3.08350 -0.00012 0.00000 0.00335 0.00293 3.08644 D12 -1.15386 -0.00065 0.00000 -0.00587 -0.00697 -1.16083 D13 3.08045 -0.00006 0.00000 0.00379 0.00359 3.08404 D14 -1.08092 0.00081 0.00000 0.01599 0.01735 -1.06358 D15 0.96489 0.00027 0.00000 0.00677 0.00745 0.97234 D16 -1.15510 -0.00063 0.00000 -0.00578 -0.00676 -1.16186 D17 0.96671 0.00024 0.00000 0.00642 0.00700 0.97371 D18 3.01253 -0.00030 0.00000 -0.00280 -0.00290 3.00963 D19 3.11117 -0.00148 0.00000 -0.00702 -0.00717 3.10400 D20 -0.39533 -0.00366 0.00000 -0.09082 -0.09055 -0.48587 D21 1.41479 -0.00493 0.00000 -0.09781 -0.09770 1.31709 D22 0.24129 0.00138 0.00000 0.04094 0.04065 0.28193 D23 3.01797 -0.00080 0.00000 -0.04286 -0.04273 2.97525 D24 -1.45509 -0.00207 0.00000 -0.04984 -0.04988 -1.50498 D25 2.18003 0.00219 0.00000 0.07486 0.07423 2.25426 D26 -1.32646 0.00001 0.00000 -0.00894 -0.00915 -1.33561 D27 0.48365 -0.00127 0.00000 -0.01593 -0.01630 0.46735 D28 0.76550 -0.00212 0.00000 -0.04287 -0.04315 0.72236 D29 3.10620 -0.00005 0.00000 -0.00106 -0.00099 3.10522 D30 -1.21108 -0.00115 0.00000 -0.02208 -0.02226 -1.23334 D31 3.09625 0.00016 0.00000 0.00233 0.00262 3.09887 D32 -0.84624 0.00223 0.00000 0.04414 0.04478 -0.80146 D33 1.11967 0.00113 0.00000 0.02312 0.02350 1.14316 D34 -1.21578 -0.00103 0.00000 -0.02056 -0.02063 -1.23641 D35 1.12492 0.00105 0.00000 0.02125 0.02153 1.14645 D36 3.09082 -0.00005 0.00000 0.00023 0.00025 3.09107 D37 -2.09138 -0.00374 0.00000 -0.08641 -0.08582 -2.17720 D38 1.40135 -0.00165 0.00000 -0.00606 -0.00589 1.39546 D39 -0.37670 0.00053 0.00000 0.00542 0.00564 -0.37106 D40 -1.06256 0.00073 0.00000 0.01176 0.01407 -1.04849 D41 3.08580 0.00003 0.00000 0.01009 0.01065 3.09645 D42 1.05109 0.00057 0.00000 0.01196 0.01321 1.06430 D43 3.08790 0.00003 0.00000 0.01100 0.01129 3.09918 D44 0.95307 -0.00067 0.00000 0.00933 0.00787 0.96093 D45 -1.08164 -0.00013 0.00000 0.01121 0.01043 -1.07122 D46 1.05257 0.00054 0.00000 0.01210 0.01320 1.06577 D47 -1.08226 -0.00016 0.00000 0.01043 0.00978 -1.07248 D48 -3.11697 0.00038 0.00000 0.01230 0.01234 -3.10463 D49 0.83567 -0.00126 0.00000 -0.02327 -0.02408 0.81159 D50 -0.44805 0.00140 0.00000 0.01371 0.01415 -0.43390 D51 -1.35428 0.00480 0.00000 0.08693 0.08706 -1.26722 D52 1.52329 0.00194 0.00000 0.03638 0.03655 1.55984 D53 -2.23582 -0.00221 0.00000 -0.05828 -0.05790 -2.29372 D54 3.14114 0.00119 0.00000 0.01493 0.01500 -3.12704 D55 -0.26447 -0.00167 0.00000 -0.03562 -0.03551 -0.29998 D56 1.32468 0.00032 0.00000 0.02690 0.02696 1.35165 D57 0.41846 0.00372 0.00000 0.10012 0.09987 0.51832 D58 -2.98716 0.00087 0.00000 0.04957 0.04936 -2.93780 D59 0.48479 -0.00129 0.00000 -0.01620 -0.01664 0.46815 D60 2.19619 0.00190 0.00000 0.06796 0.06734 2.26353 D61 -1.31390 -0.00029 0.00000 -0.01499 -0.01519 -1.32910 D62 1.40229 -0.00464 0.00000 -0.09242 -0.09238 1.30990 D63 3.11369 -0.00145 0.00000 -0.00826 -0.00840 3.10529 D64 -0.39640 -0.00363 0.00000 -0.09121 -0.09094 -0.48734 D65 -1.47522 -0.00179 0.00000 -0.04210 -0.04218 -1.51741 D66 0.23618 0.00140 0.00000 0.04207 0.04180 0.27798 D67 3.00927 -0.00078 0.00000 -0.04089 -0.04074 2.96854 D68 -0.37779 0.00054 0.00000 0.00564 0.00600 -0.37180 D69 -2.10531 -0.00350 0.00000 -0.08082 -0.08022 -2.18554 D70 1.39079 -0.00141 0.00000 -0.00128 -0.00107 1.38971 Item Value Threshold Converged? Maximum Force 0.012041 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.165730 0.001800 NO RMS Displacement 0.028759 0.001200 NO Predicted change in Energy=-7.300590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216197 -0.247072 0.615241 2 6 0 -0.026583 0.303707 1.063065 3 1 0 -2.149731 0.199010 0.906051 4 1 0 -1.259844 -1.298056 0.402722 5 6 0 1.180671 -0.249686 0.683397 6 1 0 -0.034597 1.308870 1.445730 7 1 0 2.107653 0.189870 0.996797 8 1 0 1.227487 -1.295461 0.447072 9 6 0 -1.157652 0.375744 -1.360169 10 6 0 0.080175 -0.127860 -1.725708 11 1 0 -2.051452 -0.101007 -1.719240 12 1 0 -1.254808 1.423038 -1.147253 13 6 0 1.237156 0.464210 -1.257865 14 1 0 0.135563 -1.127217 -2.119233 15 1 0 2.199334 0.061696 -1.508367 16 1 0 1.229445 1.509111 -1.013334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385310 0.000000 3 H 1.074730 2.131519 0.000000 4 H 1.073143 2.126647 1.812855 0.000000 5 C 2.397838 1.381250 3.367859 2.670949 0.000000 6 H 2.122933 1.075570 2.448843 3.063520 2.118283 7 H 3.374090 2.138297 4.258361 3.729193 1.072718 8 H 2.664394 2.123553 3.721519 2.487728 1.073167 9 C 2.072093 2.675176 2.480163 2.433070 3.167819 10 C 2.678588 2.823987 3.464893 2.774026 2.651361 11 H 2.483704 3.464839 2.644206 2.561697 4.030060 12 H 2.428404 2.765311 2.552487 3.131581 3.475751 13 C 3.167553 2.647549 4.027886 3.478238 2.069139 14 H 3.174785 3.492972 4.016689 2.887318 3.117218 15 H 4.033721 3.409625 4.976207 4.179366 2.436896 16 H 3.423098 2.709620 4.101126 4.010232 2.444308 6 7 8 9 10 6 H 0.000000 7 H 2.458239 0.000000 8 H 3.061489 1.811932 0.000000 9 C 3.163075 4.031384 3.427526 0.000000 10 C 3.483587 3.409347 2.720402 1.385443 0.000000 11 H 4.009051 4.975904 4.107441 1.074756 2.131806 12 H 2.868015 4.174182 4.011720 1.073125 2.126517 13 C 3.104872 2.432392 2.450173 2.398624 1.381314 14 H 4.321161 3.915801 2.794016 2.123082 1.075474 15 H 3.908015 2.510115 2.571012 3.374899 2.138692 16 H 2.772163 2.559740 3.162027 2.665154 2.123198 11 12 13 14 15 11 H 0.000000 12 H 1.812325 0.000000 13 C 3.368572 2.672353 0.000000 14 H 2.448701 3.062953 2.118514 0.000000 15 H 4.259122 3.730249 1.072639 2.458825 0.000000 16 H 3.722239 2.489348 1.073161 3.061016 1.811285 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 -1.007598 -1.204701 0.239520 2 6 0 -1.374740 0.009349 -0.317592 3 1 0 -1.295932 -2.119486 -0.245327 4 1 0 -0.873475 -1.274563 1.301954 5 6 0 -0.996580 1.192656 0.286256 6 1 0 -1.683497 0.032619 -1.347630 7 1 0 -1.246470 2.137643 -0.155649 8 1 0 -0.835362 1.212464 1.347059 9 6 0 1.008658 -1.202959 -0.238266 10 6 0 1.377357 0.012282 0.315542 11 1 0 1.302471 -2.117030 0.244693 12 1 0 0.869223 -1.273847 -1.299930 13 6 0 0.992180 1.195156 -0.284854 14 1 0 1.698927 0.036080 1.341540 15 1 0 1.244442 2.140735 0.154235 16 1 0 0.824009 1.214691 -1.344576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901469 4.0305595 2.4982038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0967301057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000027 -0.013020 -0.004654 Ang= -1.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616504693 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0015 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 0.000100000 0.007646724 -0.006022460 2 6 -0.000666153 -0.005774410 0.010920435 3 1 -0.000486249 -0.001073875 0.000673471 4 1 -0.000855693 -0.000434885 0.001554784 5 6 0.000039921 0.009375305 -0.005510355 6 1 -0.000186294 -0.000790040 0.001460317 7 1 0.000566300 -0.000778200 0.004320436 8 1 0.001059892 -0.000135091 0.000918301 9 6 0.000062897 -0.007343393 0.005898469 10 6 -0.000128574 0.005395100 -0.010919828 11 1 -0.000434375 0.000956484 -0.000643204 12 1 -0.000774979 0.000450907 -0.001692210 13 6 -0.000213878 -0.008979559 0.005386308 14 1 -0.000096800 0.000615771 -0.001173033 15 1 0.000850515 0.000636926 -0.004166554 16 1 0.001163470 0.000232235 -0.001004879 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920435 RMS 0.004005836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451985 RMS 0.000947139 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08493 0.00717 0.01105 0.01302 0.01420 Eigenvalues --- 0.01546 0.01623 0.01780 0.01852 0.01956 Eigenvalues --- 0.02153 0.02207 0.02622 0.03081 0.03314 Eigenvalues --- 0.03945 0.04849 0.05350 0.05743 0.05907 Eigenvalues --- 0.05994 0.06091 0.07425 0.07633 0.08646 Eigenvalues --- 0.08934 0.09409 0.10095 0.30112 0.33012 Eigenvalues --- 0.36170 0.38758 0.39097 0.39340 0.39654 Eigenvalues --- 0.39797 0.39850 0.40033 0.40263 0.40445 Eigenvalues --- 0.41276 0.48755 Eigenvectors required to have negative eigenvalues: R4 R10 D19 D63 R1 1 -0.52151 0.40379 -0.17386 -0.16829 0.16043 R12 R11 R5 R15 D22 1 0.15959 0.15340 -0.15259 -0.15204 -0.14844 RFO step: Lambda0=1.283722844D-06 Lambda=-4.34933954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02590836 RMS(Int)= 0.00085873 Iteration 2 RMS(Cart)= 0.00063845 RMS(Int)= 0.00066319 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00066319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61786 0.00084 0.00000 0.01017 0.01046 2.62831 R2 2.03095 0.00016 0.00000 0.00162 0.00162 2.03257 R3 2.02795 0.00015 0.00000 0.00165 0.00165 2.02960 R4 3.91569 -0.00058 0.00000 -0.07359 -0.07294 3.84275 R5 2.61019 0.00088 0.00000 0.00675 0.00719 2.61738 R6 2.03253 -0.00022 0.00000 0.00052 0.00052 2.03305 R7 5.33656 0.00445 0.00000 0.10677 0.10554 5.44210 R8 2.02714 0.00032 0.00000 0.00345 0.00359 2.03073 R9 2.02799 -0.00002 0.00000 0.00064 0.00064 2.02863 R10 3.91011 0.00014 0.00000 -0.04372 -0.04398 3.86613 R11 4.74343 0.00282 0.00000 0.18663 0.18683 4.93027 R12 2.61811 0.00083 0.00000 0.00992 0.01019 2.62830 R13 2.03099 0.00015 0.00000 0.00161 0.00161 2.03260 R14 2.02791 0.00017 0.00000 0.00170 0.00170 2.02961 R15 2.61030 0.00089 0.00000 0.00647 0.00690 2.61721 R16 2.03235 -0.00015 0.00000 0.00060 0.00060 2.03295 R17 2.02699 0.00035 0.00000 0.00332 0.00339 2.03039 R18 2.02798 -0.00001 0.00000 0.00070 0.00070 2.02868 A1 2.08681 0.00020 0.00000 -0.00493 -0.00612 2.08070 A2 2.08096 -0.00037 0.00000 -0.01129 -0.01234 2.06862 A3 1.73596 0.00121 0.00000 0.04100 0.04071 1.77667 A4 2.00948 -0.00046 0.00000 -0.01908 -0.01977 1.98971 A5 1.72921 0.00062 0.00000 0.02458 0.02465 1.75385 A6 1.67772 -0.00060 0.00000 0.00626 0.00653 1.68426 A7 2.09718 0.00026 0.00000 0.00147 -0.00053 2.09665 A8 2.07165 -0.00025 0.00000 -0.00426 -0.00343 2.06822 A9 1.21586 -0.00068 0.00000 -0.02899 -0.02871 1.18715 A10 2.07000 -0.00033 0.00000 -0.00625 -0.00570 2.06430 A11 1.19640 -0.00044 0.00000 -0.01755 -0.01765 1.17875 A12 2.08799 0.00065 0.00000 0.03459 0.03418 2.12217 A13 2.10693 0.00035 0.00000 -0.01770 -0.02061 2.08632 A14 2.08183 -0.00037 0.00000 -0.00434 -0.00478 2.07705 A15 1.71481 0.00116 0.00000 0.04315 0.04292 1.75772 A16 2.01080 -0.00047 0.00000 -0.01292 -0.01329 1.99750 A17 1.68015 0.00082 0.00000 0.05824 0.05910 1.73925 A18 1.69957 -0.00091 0.00000 -0.02181 -0.02184 1.67773 A19 1.28602 -0.00051 0.00000 -0.05672 -0.05679 1.22924 A20 1.73911 0.00111 0.00000 0.03844 0.03821 1.77732 A21 1.73319 0.00057 0.00000 0.02185 0.02197 1.75516 A22 1.67260 -0.00046 0.00000 0.00992 0.01013 1.68273 A23 2.08705 0.00016 0.00000 -0.00551 -0.00651 2.08054 A24 2.08058 -0.00034 0.00000 -0.01080 -0.01189 2.06868 A25 2.00855 -0.00045 0.00000 -0.01833 -0.01902 1.98954 A26 1.21335 -0.00060 0.00000 -0.02686 -0.02668 1.18668 A27 1.19361 -0.00038 0.00000 -0.01555 -0.01575 1.17786 A28 2.10052 0.00047 0.00000 0.02652 0.02615 2.12668 A29 2.09808 0.00025 0.00000 0.00113 -0.00077 2.09731 A30 2.07182 -0.00024 0.00000 -0.00460 -0.00389 2.06793 A31 2.07041 -0.00033 0.00000 -0.00626 -0.00578 2.06463 A32 1.71834 0.00108 0.00000 0.04079 0.04063 1.75897 A33 1.68517 0.00075 0.00000 0.05471 0.05554 1.74071 A34 1.69306 -0.00077 0.00000 -0.01703 -0.01713 1.67593 A35 2.10760 0.00030 0.00000 -0.01809 -0.02072 2.08688 A36 2.08116 -0.00032 0.00000 -0.00410 -0.00461 2.07656 A37 2.00980 -0.00046 0.00000 -0.01243 -0.01290 1.99690 A38 1.28179 -0.00045 0.00000 -0.05349 -0.05364 1.22815 D1 -3.12757 0.00057 0.00000 0.01592 0.01630 -3.11127 D2 -0.30580 -0.00063 0.00000 -0.01689 -0.01682 -0.32262 D3 -2.28621 -0.00113 0.00000 -0.04481 -0.04469 -2.33090 D4 0.51518 0.00208 0.00000 0.09900 0.09895 0.61413 D5 -2.94624 0.00088 0.00000 0.06619 0.06583 -2.88041 D6 1.35653 0.00038 0.00000 0.03827 0.03797 1.39450 D7 -1.27462 0.00216 0.00000 0.06990 0.07030 -1.20432 D8 1.54715 0.00096 0.00000 0.03710 0.03717 1.58432 D9 -0.43326 0.00046 0.00000 0.00917 0.00931 -0.42396 D10 0.95087 -0.00076 0.00000 -0.01097 -0.01181 0.93906 D11 3.08644 -0.00008 0.00000 0.00146 0.00126 3.08769 D12 -1.16083 -0.00054 0.00000 -0.01083 -0.01140 -1.17223 D13 3.08404 -0.00001 0.00000 0.00319 0.00310 3.08715 D14 -1.06358 0.00067 0.00000 0.01562 0.01617 -1.04741 D15 0.97234 0.00021 0.00000 0.00333 0.00352 0.97586 D16 -1.16186 -0.00050 0.00000 -0.01012 -0.01062 -1.17247 D17 0.97371 0.00018 0.00000 0.00231 0.00245 0.97616 D18 3.00963 -0.00027 0.00000 -0.00998 -0.01020 2.99942 D19 3.10400 -0.00056 0.00000 0.00659 0.00588 3.10988 D20 -0.48587 -0.00191 0.00000 -0.08514 -0.08510 -0.57097 D21 1.31709 -0.00238 0.00000 -0.08577 -0.08614 1.23095 D22 0.28193 0.00063 0.00000 0.03900 0.03852 0.32045 D23 2.97525 -0.00072 0.00000 -0.05272 -0.05246 2.92279 D24 -1.50498 -0.00119 0.00000 -0.05335 -0.05350 -1.55848 D25 2.25426 0.00126 0.00000 0.07273 0.07184 2.32610 D26 -1.33561 -0.00009 0.00000 -0.01900 -0.01914 -1.35475 D27 0.46735 -0.00056 0.00000 -0.01963 -0.02018 0.44717 D28 0.72236 -0.00127 0.00000 -0.03456 -0.03432 0.68804 D29 3.10522 0.00004 0.00000 0.00805 0.00816 3.11338 D30 -1.23334 -0.00062 0.00000 -0.01187 -0.01176 -1.24511 D31 3.09887 0.00017 0.00000 0.01176 0.01201 3.11088 D32 -0.80146 0.00148 0.00000 0.05437 0.05450 -0.74696 D33 1.14316 0.00082 0.00000 0.03445 0.03457 1.17774 D34 -1.23641 -0.00055 0.00000 -0.01037 -0.01017 -1.24659 D35 1.14645 0.00077 0.00000 0.03224 0.03231 1.17875 D36 3.09107 0.00010 0.00000 0.01232 0.01238 3.10345 D37 -2.17720 -0.00173 0.00000 -0.08120 -0.08000 -2.25720 D38 1.39546 -0.00044 0.00000 0.00484 0.00484 1.40030 D39 -0.37106 0.00027 0.00000 0.00279 0.00304 -0.36802 D40 -1.04849 0.00109 0.00000 0.03857 0.04032 -1.00817 D41 3.09645 0.00035 0.00000 0.03426 0.03453 3.13098 D42 1.06430 0.00082 0.00000 0.03960 0.04052 1.10482 D43 3.09918 0.00028 0.00000 0.03325 0.03330 3.13248 D44 0.96093 -0.00047 0.00000 0.02895 0.02751 0.98844 D45 -1.07122 0.00000 0.00000 0.03429 0.03350 -1.03772 D46 1.06577 0.00076 0.00000 0.03897 0.03978 1.10555 D47 -1.07248 0.00002 0.00000 0.03466 0.03399 -1.03849 D48 -3.10463 0.00049 0.00000 0.04000 0.03998 -3.06466 D49 0.81159 -0.00082 0.00000 -0.01103 -0.01204 0.79955 D50 -0.43390 0.00048 0.00000 0.00962 0.00979 -0.42411 D51 -1.26722 0.00201 0.00000 0.06514 0.06556 -1.20166 D52 1.55984 0.00080 0.00000 0.02930 0.02939 1.58924 D53 -2.29372 -0.00097 0.00000 -0.03942 -0.03929 -2.33301 D54 -3.12704 0.00056 0.00000 0.01611 0.01648 -3.11056 D55 -0.29998 -0.00065 0.00000 -0.01974 -0.01968 -0.31967 D56 1.35165 0.00051 0.00000 0.04158 0.04130 1.39295 D57 0.51832 0.00204 0.00000 0.09711 0.09707 0.61540 D58 -2.93780 0.00083 0.00000 0.06126 0.06091 -2.87689 D59 0.46815 -0.00058 0.00000 -0.02008 -0.02065 0.44749 D60 2.26353 0.00110 0.00000 0.06657 0.06570 2.32923 D61 -1.32910 -0.00024 0.00000 -0.02366 -0.02379 -1.35289 D62 1.30990 -0.00222 0.00000 -0.08090 -0.08129 1.22861 D63 3.10529 -0.00054 0.00000 0.00576 0.00506 3.11035 D64 -0.48734 -0.00188 0.00000 -0.08448 -0.08443 -0.57177 D65 -1.51741 -0.00103 0.00000 -0.04537 -0.04553 -1.56294 D66 0.27798 0.00065 0.00000 0.04128 0.04082 0.31880 D67 2.96854 -0.00068 0.00000 -0.04895 -0.04867 2.91987 D68 -0.37180 0.00028 0.00000 0.00308 0.00346 -0.36833 D69 -2.18554 -0.00157 0.00000 -0.07590 -0.07464 -2.26018 D70 1.38971 -0.00031 0.00000 0.00873 0.00881 1.39852 Item Value Threshold Converged? Maximum Force 0.004452 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.130075 0.001800 NO RMS Displacement 0.025745 0.001200 NO Predicted change in Energy=-2.639325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218235 -0.229720 0.599462 2 6 0 -0.030354 0.299680 1.092535 3 1 0 -2.153562 0.203090 0.907239 4 1 0 -1.267942 -1.284906 0.405488 5 6 0 1.185930 -0.219608 0.680978 6 1 0 -0.045451 1.289178 1.514562 7 1 0 2.098364 0.215731 1.045318 8 1 0 1.253957 -1.265815 0.450244 9 6 0 -1.160050 0.359494 -1.345930 10 6 0 0.078255 -0.124978 -1.753746 11 1 0 -2.054770 -0.105959 -1.719776 12 1 0 -1.261872 1.411625 -1.155715 13 6 0 1.243019 0.435428 -1.256350 14 1 0 0.128347 -1.111892 -2.178968 15 1 0 2.194006 0.034846 -1.555631 16 1 0 1.256976 1.482705 -1.020806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390844 0.000000 3 H 1.075587 2.133466 0.000000 4 H 1.074018 2.124752 1.802834 0.000000 5 C 2.405568 1.385058 3.373733 2.689283 0.000000 6 H 2.126001 1.075845 2.447971 3.057849 2.118395 7 H 3.375950 2.130895 4.254186 3.740763 1.074616 8 H 2.684678 2.124327 3.738678 2.522369 1.073506 9 C 2.033496 2.688104 2.467448 2.404820 3.153939 10 C 2.688762 2.879834 3.488478 2.796421 2.676523 11 H 2.468597 3.488825 2.646976 2.554557 4.034683 12 H 2.403448 2.794224 2.551754 3.115875 3.467866 13 C 3.153448 2.675288 4.033840 3.467879 2.045867 14 H 3.211103 3.566575 4.057211 2.942613 3.177096 15 H 4.044479 3.468529 4.999538 4.191995 2.466451 16 H 3.418236 2.742805 4.121474 4.008641 2.408109 6 7 8 9 10 6 H 0.000000 7 H 2.443035 0.000000 8 H 3.057650 1.806132 0.000000 9 C 3.207656 4.044254 3.419839 0.000000 10 C 3.563282 3.468671 2.746153 1.390836 0.000000 11 H 4.055208 4.999775 4.123339 1.075608 2.133380 12 H 2.936845 4.191168 4.009637 1.074024 2.124789 13 C 3.172854 2.465270 2.409732 2.405937 1.384967 14 H 4.408799 4.004943 2.864166 2.125770 1.075790 15 H 4.001824 2.608984 2.568841 3.376249 2.131008 16 H 2.856897 2.565546 3.117429 2.685018 2.123965 11 12 13 14 15 11 H 0.000000 12 H 1.802752 0.000000 13 C 3.373911 2.690273 0.000000 14 H 2.447194 3.057432 2.118471 0.000000 15 H 4.254276 3.741463 1.074434 2.443462 0.000000 16 H 3.738994 2.523460 1.073530 3.057299 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985131 -1.208027 0.242539 2 6 0 -1.410485 0.005030 -0.288511 3 1 0 -1.299566 -2.124583 -0.224304 4 1 0 -0.849414 -1.283210 1.305292 5 6 0 -0.987971 1.197310 0.275699 6 1 0 -1.779415 0.021897 -1.298980 7 1 0 -1.298792 2.129118 -0.160104 8 1 0 -0.811268 1.238710 1.333752 9 6 0 0.989774 -1.204309 -0.242067 10 6 0 1.411125 0.010730 0.287621 11 1 0 1.309052 -2.119277 0.224654 12 1 0 0.852732 -1.280727 -1.304568 13 6 0 0.982361 1.201390 -0.275071 14 1 0 1.784517 0.028772 1.296371 15 1 0 1.290542 2.134460 0.159456 16 1 0 0.803574 1.242096 -1.332826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002545 4.0036431 2.4706364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6289165465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000018 -0.007741 -0.000484 Ang= 0.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619111517 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215254 0.001622394 -0.003666887 2 6 0.000471523 -0.001238004 0.000229328 3 1 -0.000101580 0.000028825 0.000092886 4 1 -0.000427631 -0.000200198 0.000046480 5 6 -0.000666671 0.002041905 0.000554966 6 1 -0.000284424 -0.000423421 0.000665847 7 1 0.000590026 -0.000029230 0.000516616 8 1 0.000610355 -0.000184005 0.000614126 9 6 -0.000379948 -0.001502164 0.003666182 10 6 0.000395958 0.001033149 -0.000314172 11 1 -0.000083396 -0.000041617 -0.000079519 12 1 -0.000433642 0.000186355 -0.000096861 13 6 -0.000633368 -0.001740382 -0.000565423 14 1 -0.000214328 0.000319684 -0.000572430 15 1 0.000709883 -0.000083449 -0.000504136 16 1 0.000662500 0.000210159 -0.000587002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666887 RMS 0.001004489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445725 RMS 0.000353296 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 --- -0.08430 0.00739 0.01114 0.01282 0.01457 Eigenvalues --- 0.01534 0.01583 0.01723 0.01838 0.01937 Eigenvalues --- 0.02154 0.02220 0.02592 0.03042 0.03327 Eigenvalues --- 0.03874 0.04758 0.05302 0.05551 0.05834 Eigenvalues --- 0.05959 0.06020 0.07358 0.07554 0.08541 Eigenvalues --- 0.08707 0.09203 0.10088 0.29854 0.32954 Eigenvalues --- 0.35780 0.38753 0.39096 0.39323 0.39651 Eigenvalues --- 0.39795 0.39846 0.40023 0.40260 0.40444 Eigenvalues --- 0.41278 0.48463 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D19 D63 1 -0.53454 0.40390 0.17578 -0.16882 -0.16358 R1 R12 R5 R15 D22 1 0.16340 0.16235 -0.15505 -0.15438 -0.14085 RFO step: Lambda0=7.389590810D-05 Lambda=-3.70162324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01125395 RMS(Int)= 0.00013504 Iteration 2 RMS(Cart)= 0.00010050 RMS(Int)= 0.00008751 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62831 0.00082 0.00000 -0.00127 -0.00125 2.62707 R2 2.03257 0.00013 0.00000 0.00070 0.00070 2.03326 R3 2.02960 0.00021 0.00000 0.00078 0.00078 2.03038 R4 3.84275 -0.00245 0.00000 -0.01400 -0.01386 3.82889 R5 2.61738 0.00008 0.00000 0.00490 0.00501 2.62239 R6 2.03305 -0.00012 0.00000 0.00025 0.00025 2.03330 R7 5.44210 -0.00018 0.00000 0.00911 0.00889 5.45099 R8 2.03073 0.00039 0.00000 0.00162 0.00162 2.03235 R9 2.02863 0.00009 0.00000 0.00071 0.00071 2.02934 R10 3.86613 0.00057 0.00000 -0.02578 -0.02588 3.84025 R11 4.93027 0.00082 0.00000 0.05562 0.05567 4.98594 R12 2.62830 0.00086 0.00000 -0.00069 -0.00067 2.62763 R13 2.03260 0.00012 0.00000 0.00067 0.00067 2.03328 R14 2.02961 0.00021 0.00000 0.00074 0.00074 2.03036 R15 2.61721 0.00015 0.00000 0.00557 0.00569 2.62290 R16 2.03295 -0.00008 0.00000 0.00026 0.00026 2.03320 R17 2.03039 0.00049 0.00000 0.00196 0.00195 2.03234 R18 2.02868 0.00008 0.00000 0.00070 0.00070 2.02938 A1 2.08070 -0.00003 0.00000 -0.00130 -0.00129 2.07941 A2 2.06862 0.00005 0.00000 0.00576 0.00576 2.07438 A3 1.77667 0.00033 0.00000 0.00359 0.00351 1.78018 A4 1.98971 -0.00010 0.00000 -0.00479 -0.00480 1.98492 A5 1.75385 -0.00014 0.00000 -0.00276 -0.00273 1.75113 A6 1.68426 -0.00009 0.00000 -0.00046 -0.00046 1.68380 A7 2.09665 0.00022 0.00000 0.00596 0.00581 2.10246 A8 2.06822 -0.00016 0.00000 -0.00422 -0.00417 2.06406 A9 1.18715 -0.00032 0.00000 -0.00501 -0.00495 1.18221 A10 2.06430 -0.00009 0.00000 -0.00125 -0.00118 2.06312 A11 1.17875 0.00024 0.00000 -0.00018 -0.00023 1.17851 A12 2.12217 0.00021 0.00000 0.01377 0.01372 2.13589 A13 2.08632 0.00044 0.00000 -0.00412 -0.00447 2.08185 A14 2.07705 -0.00014 0.00000 -0.00146 -0.00148 2.07556 A15 1.75772 -0.00002 0.00000 0.01334 0.01321 1.77093 A16 1.99750 -0.00031 0.00000 -0.00885 -0.00889 1.98861 A17 1.73925 0.00006 0.00000 0.01950 0.01964 1.75888 A18 1.67773 -0.00003 0.00000 -0.00550 -0.00552 1.67221 A19 1.22924 0.00006 0.00000 -0.02157 -0.02159 1.20765 A20 1.77732 0.00032 0.00000 0.00375 0.00368 1.78100 A21 1.75516 -0.00017 0.00000 -0.00407 -0.00404 1.75112 A22 1.68273 -0.00005 0.00000 0.00037 0.00037 1.68310 A23 2.08054 -0.00003 0.00000 -0.00138 -0.00136 2.07918 A24 2.06868 0.00006 0.00000 0.00571 0.00571 2.07439 A25 1.98954 -0.00010 0.00000 -0.00448 -0.00449 1.98505 A26 1.18668 -0.00033 0.00000 -0.00531 -0.00525 1.18143 A27 1.17786 0.00025 0.00000 -0.00051 -0.00057 1.17728 A28 2.12668 0.00015 0.00000 0.01082 0.01077 2.13745 A29 2.09731 0.00018 0.00000 0.00441 0.00426 2.10157 A30 2.06793 -0.00012 0.00000 -0.00397 -0.00392 2.06401 A31 2.06463 -0.00009 0.00000 -0.00085 -0.00078 2.06385 A32 1.75897 -0.00005 0.00000 0.01352 0.01341 1.77238 A33 1.74071 0.00006 0.00000 0.01768 0.01782 1.75853 A34 1.67593 -0.00001 0.00000 -0.00414 -0.00417 1.67175 A35 2.08688 0.00040 0.00000 -0.00429 -0.00461 2.08227 A36 2.07656 -0.00011 0.00000 -0.00148 -0.00150 2.07505 A37 1.99690 -0.00030 0.00000 -0.00855 -0.00860 1.98829 A38 1.22815 0.00002 0.00000 -0.02017 -0.02020 1.20794 D1 -3.11127 0.00005 0.00000 0.01313 0.01318 -3.09808 D2 -0.32262 -0.00007 0.00000 0.01439 0.01437 -0.30826 D3 -2.33090 -0.00021 0.00000 -0.00025 -0.00025 -2.33115 D4 0.61413 0.00020 0.00000 0.01529 0.01533 0.62947 D5 -2.88041 0.00009 0.00000 0.01655 0.01652 -2.86389 D6 1.39450 -0.00005 0.00000 0.00191 0.00190 1.39640 D7 -1.20432 0.00008 0.00000 0.01161 0.01165 -1.19267 D8 1.58432 -0.00003 0.00000 0.01287 0.01284 1.59716 D9 -0.42396 -0.00017 0.00000 -0.00177 -0.00178 -0.42574 D10 0.93906 -0.00005 0.00000 0.00631 0.00631 0.94537 D11 3.08769 -0.00003 0.00000 0.00465 0.00465 3.09234 D12 -1.17223 -0.00018 0.00000 -0.00079 -0.00078 -1.17301 D13 3.08715 -0.00002 0.00000 0.00516 0.00516 3.09230 D14 -1.04741 0.00001 0.00000 0.00350 0.00349 -1.04391 D15 0.97586 -0.00014 0.00000 -0.00194 -0.00194 0.97392 D16 -1.17247 -0.00017 0.00000 -0.00054 -0.00054 -1.17301 D17 0.97616 -0.00015 0.00000 -0.00220 -0.00220 0.97396 D18 2.99942 -0.00030 0.00000 -0.00764 -0.00763 2.99179 D19 3.10988 -0.00044 0.00000 0.00539 0.00526 3.11514 D20 -0.57097 -0.00057 0.00000 -0.02656 -0.02659 -0.59756 D21 1.23095 -0.00067 0.00000 -0.02538 -0.02553 1.20541 D22 0.32045 -0.00031 0.00000 0.00473 0.00468 0.32513 D23 2.92279 -0.00044 0.00000 -0.02722 -0.02718 2.89561 D24 -1.55848 -0.00054 0.00000 -0.02604 -0.02612 -1.58460 D25 2.32610 0.00004 0.00000 0.02080 0.02064 2.34675 D26 -1.35475 -0.00008 0.00000 -0.01114 -0.01121 -1.36596 D27 0.44717 -0.00018 0.00000 -0.00996 -0.01016 0.43701 D28 0.68804 -0.00043 0.00000 0.00159 0.00162 0.68966 D29 3.11338 -0.00007 0.00000 0.01474 0.01470 3.12807 D30 -1.24511 -0.00008 0.00000 0.01117 0.01120 -1.23391 D31 3.11088 0.00000 0.00000 0.01637 0.01632 3.12720 D32 -0.74696 0.00036 0.00000 0.02952 0.02939 -0.71757 D33 1.17774 0.00035 0.00000 0.02595 0.02589 1.20363 D34 -1.24659 -0.00003 0.00000 0.01186 0.01189 -1.23469 D35 1.17875 0.00033 0.00000 0.02501 0.02497 1.20372 D36 3.10345 0.00032 0.00000 0.02144 0.02147 3.12492 D37 -2.25720 -0.00012 0.00000 -0.02955 -0.02939 -2.28659 D38 1.40030 -0.00003 0.00000 -0.00109 -0.00115 1.39915 D39 -0.36802 0.00006 0.00000 -0.00224 -0.00218 -0.37020 D40 -1.00817 0.00060 0.00000 0.02970 0.02984 -0.97833 D41 3.13098 0.00017 0.00000 0.02390 0.02391 -3.12830 D42 1.10482 0.00047 0.00000 0.03019 0.03026 1.13507 D43 3.13248 0.00012 0.00000 0.02326 0.02325 -3.12745 D44 0.98844 -0.00031 0.00000 0.01747 0.01732 1.00576 D45 -1.03772 -0.00001 0.00000 0.02376 0.02367 -1.01405 D46 1.10555 0.00044 0.00000 0.02979 0.02985 1.13539 D47 -1.03849 0.00001 0.00000 0.02400 0.02391 -1.01458 D48 -3.06466 0.00031 0.00000 0.03029 0.03026 -3.03439 D49 0.79955 -0.00028 0.00000 0.00213 0.00192 0.80146 D50 -0.42411 -0.00017 0.00000 -0.00174 -0.00175 -0.42586 D51 -1.20166 0.00004 0.00000 0.01081 0.01085 -1.19081 D52 1.58924 -0.00010 0.00000 0.00932 0.00929 1.59853 D53 -2.33301 -0.00016 0.00000 0.00130 0.00129 -2.33171 D54 -3.11056 0.00004 0.00000 0.01385 0.01390 -3.09666 D55 -0.31967 -0.00009 0.00000 0.01236 0.01234 -0.30732 D56 1.39295 -0.00001 0.00000 0.00301 0.00300 1.39595 D57 0.61540 0.00020 0.00000 0.01557 0.01560 0.63100 D58 -2.87689 0.00006 0.00000 0.01407 0.01405 -2.86284 D59 0.44749 -0.00020 0.00000 -0.01000 -0.01019 0.43730 D60 2.32923 -0.00001 0.00000 0.01866 0.01850 2.34773 D61 -1.35289 -0.00012 0.00000 -0.01290 -0.01296 -1.36585 D62 1.22861 -0.00064 0.00000 -0.02456 -0.02472 1.20389 D63 3.11035 -0.00045 0.00000 0.00410 0.00398 3.11433 D64 -0.57177 -0.00056 0.00000 -0.02746 -0.02749 -0.59925 D65 -1.56294 -0.00049 0.00000 -0.02246 -0.02254 -1.58548 D66 0.31880 -0.00031 0.00000 0.00621 0.00616 0.32496 D67 2.91987 -0.00041 0.00000 -0.02535 -0.02531 2.89456 D68 -0.36833 0.00008 0.00000 -0.00189 -0.00180 -0.37014 D69 -2.26018 -0.00005 0.00000 -0.02821 -0.02803 -2.28821 D70 1.39852 0.00001 0.00000 -0.00005 -0.00008 1.39844 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.040460 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.527384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218646 -0.231735 0.594773 2 6 0 -0.034201 0.297161 1.094741 3 1 0 -2.155528 0.199775 0.900927 4 1 0 -1.272625 -1.286355 0.396621 5 6 0 1.191043 -0.204296 0.678735 6 1 0 -0.059586 1.280093 1.531691 7 1 0 2.095867 0.235309 1.059113 8 1 0 1.275249 -1.251615 0.456806 9 6 0 -1.160661 0.361885 -1.341609 10 6 0 0.074497 -0.123232 -1.756929 11 1 0 -2.057467 -0.102536 -1.712754 12 1 0 -1.266359 1.413487 -1.148386 13 6 0 1.248219 0.420815 -1.254059 14 1 0 0.115052 -1.105167 -2.194850 15 1 0 2.193378 0.015179 -1.568325 16 1 0 1.278387 1.470130 -1.027592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390183 0.000000 3 H 1.075955 2.132388 0.000000 4 H 1.074431 2.128048 1.800674 0.000000 5 C 2.411307 1.387711 3.378192 2.705569 0.000000 6 H 2.122937 1.075976 2.440886 3.057205 2.120146 7 H 3.379310 2.131263 4.254485 3.755143 1.075475 8 H 2.697906 2.126105 3.751534 2.548821 1.073880 9 C 2.026160 2.684941 2.458660 2.398057 3.151645 10 C 2.685981 2.884540 3.484473 2.793810 2.680617 11 H 2.458657 3.483590 2.632934 2.543004 4.035145 12 H 2.397423 2.792135 2.542323 3.110665 3.463296 13 C 3.151099 2.678947 4.034640 3.463212 2.032173 14 H 3.213041 3.579135 4.054904 2.945200 3.197939 15 H 4.047452 3.483323 5.004424 4.191442 2.470248 16 H 3.429808 2.757362 4.138207 4.016747 2.392256 6 7 8 9 10 6 H 0.000000 7 H 2.441491 0.000000 8 H 3.057238 1.801979 0.000000 9 C 3.211126 4.047773 3.430938 0.000000 10 C 3.578034 3.484908 2.759651 1.390484 0.000000 11 H 4.053347 5.004755 4.139368 1.075963 2.132523 12 H 2.942263 4.191148 4.017360 1.074419 2.128316 13 C 3.195171 2.470564 2.392658 2.411191 1.387980 14 H 4.427988 4.038413 2.898065 2.123136 1.075926 15 H 4.035586 2.638446 2.559078 3.379524 2.131756 16 H 2.894169 2.558788 3.100217 2.697363 2.126049 11 12 13 14 15 11 H 0.000000 12 H 1.800747 0.000000 13 C 3.378145 2.705489 0.000000 14 H 2.440805 3.057287 2.120796 0.000000 15 H 4.254927 3.755182 1.075466 2.442774 0.000000 16 H 3.751087 2.548241 1.073899 3.057449 1.801800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979088 -1.209210 0.249329 2 6 0 -1.414399 0.000458 -0.279650 3 1 0 -1.293791 -2.127526 -0.214715 4 1 0 -0.834382 -1.288733 1.310997 5 6 0 -0.984178 1.202040 0.265190 6 1 0 -1.803538 0.007266 -1.282770 7 1 0 -1.313432 2.126722 -0.174356 8 1 0 -0.810940 1.259950 1.323422 9 6 0 0.984775 -1.204509 -0.249212 10 6 0 1.415426 0.007299 0.279472 11 1 0 1.303861 -2.121323 0.214829 12 1 0 0.839713 -1.284767 -1.310764 13 6 0 0.977612 1.206620 -0.264989 14 1 0 1.806069 0.015635 1.281941 15 1 0 1.301938 2.133406 0.173768 16 1 0 0.803615 1.263187 -1.323188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921521 4.0130309 2.4653621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5676591080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000005 -0.001866 -0.000202 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619265699 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275354 0.000359147 -0.001987860 2 6 0.000254698 -0.000190378 -0.000262926 3 1 0.000172774 0.000066059 0.000398858 4 1 0.000202366 0.000132319 -0.000158739 5 6 -0.000604959 -0.000640293 0.000201962 6 1 -0.000047969 -0.000180034 0.000126194 7 1 0.000169339 0.000493636 -0.000347641 8 1 0.000137184 -0.000262809 0.000742880 9 6 -0.000277313 -0.000473039 0.001828178 10 6 0.000187115 0.000327153 0.000670008 11 1 0.000190824 -0.000021184 -0.000408041 12 1 0.000186186 -0.000122630 0.000153598 13 6 -0.000642372 0.000615539 -0.000440011 14 1 0.000004133 0.000147304 -0.000096825 15 1 0.000147907 -0.000506744 0.000298928 16 1 0.000195442 0.000255952 -0.000718563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987860 RMS 0.000520792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194937 RMS 0.000192864 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08169 0.00485 0.01112 0.01279 0.01410 Eigenvalues --- 0.01460 0.01533 0.01687 0.01831 0.01934 Eigenvalues --- 0.02161 0.02390 0.02589 0.03006 0.03343 Eigenvalues --- 0.03916 0.04719 0.05288 0.05491 0.05826 Eigenvalues --- 0.05961 0.06004 0.07350 0.07531 0.08521 Eigenvalues --- 0.08644 0.09155 0.10057 0.29799 0.32937 Eigenvalues --- 0.35620 0.38751 0.39095 0.39318 0.39651 Eigenvalues --- 0.39794 0.39845 0.40020 0.40259 0.40444 Eigenvalues --- 0.41276 0.48410 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D19 R1 1 -0.54717 0.39654 0.21611 -0.16634 0.16476 R12 D63 R5 R15 D22 1 0.16433 -0.16210 -0.15579 -0.15438 -0.13908 RFO step: Lambda0=3.036410034D-05 Lambda=-9.58288000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00819698 RMS(Int)= 0.00008297 Iteration 2 RMS(Cart)= 0.00006865 RMS(Int)= 0.00003750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 0.00003 0.00000 -0.00283 -0.00282 2.62424 R2 2.03326 -0.00001 0.00000 0.00001 0.00001 2.03327 R3 2.03038 -0.00011 0.00000 -0.00042 -0.00042 2.02996 R4 3.82889 -0.00119 0.00000 0.00572 0.00575 3.83463 R5 2.62239 -0.00027 0.00000 0.00505 0.00507 2.62746 R6 2.03330 -0.00011 0.00000 -0.00024 -0.00024 2.03306 R7 5.45099 -0.00049 0.00000 -0.00475 -0.00477 5.44622 R8 2.03235 0.00026 0.00000 0.00113 0.00112 2.03348 R9 2.02934 0.00011 0.00000 0.00055 0.00055 2.02989 R10 3.84025 0.00033 0.00000 -0.02287 -0.02299 3.81726 R11 4.98594 0.00006 0.00000 0.00226 0.00232 4.98826 R12 2.62763 -0.00012 0.00000 -0.00540 -0.00539 2.62225 R13 2.03328 -0.00001 0.00000 0.00001 0.00001 2.03329 R14 2.03036 -0.00011 0.00000 -0.00038 -0.00038 2.02997 R15 2.62290 -0.00044 0.00000 0.00220 0.00222 2.62512 R16 2.03320 -0.00009 0.00000 -0.00005 -0.00005 2.03315 R17 2.03234 0.00025 0.00000 0.00068 0.00067 2.03301 R18 2.02938 0.00010 0.00000 0.00056 0.00056 2.02994 A1 2.07941 -0.00021 0.00000 -0.00367 -0.00367 2.07575 A2 2.07438 -0.00003 0.00000 0.00244 0.00243 2.07681 A3 1.78018 0.00014 0.00000 -0.00107 -0.00109 1.77909 A4 1.98492 0.00016 0.00000 0.00293 0.00293 1.98785 A5 1.75113 0.00009 0.00000 0.00158 0.00159 1.75272 A6 1.68380 -0.00007 0.00000 -0.00332 -0.00332 1.68048 A7 2.10246 -0.00009 0.00000 -0.00081 -0.00087 2.10159 A8 2.06406 0.00000 0.00000 -0.00153 -0.00151 2.06254 A9 1.18221 -0.00018 0.00000 -0.00216 -0.00216 1.18004 A10 2.06312 0.00008 0.00000 0.00115 0.00119 2.06431 A11 1.17851 0.00007 0.00000 -0.00256 -0.00260 1.17592 A12 2.13589 0.00003 0.00000 0.00271 0.00270 2.13859 A13 2.08185 0.00009 0.00000 -0.00558 -0.00562 2.07623 A14 2.07556 -0.00009 0.00000 -0.00459 -0.00476 2.07081 A15 1.77093 -0.00007 0.00000 0.00894 0.00894 1.77987 A16 1.98861 -0.00001 0.00000 -0.00271 -0.00281 1.98580 A17 1.75888 -0.00015 0.00000 0.00188 0.00190 1.76078 A18 1.67221 0.00026 0.00000 0.01293 0.01294 1.68515 A19 1.20765 0.00009 0.00000 -0.00887 -0.00893 1.19872 A20 1.78100 0.00011 0.00000 -0.00589 -0.00591 1.77509 A21 1.75112 0.00009 0.00000 0.00253 0.00253 1.75364 A22 1.68310 -0.00003 0.00000 -0.00061 -0.00060 1.68250 A23 2.07918 -0.00020 0.00000 -0.00315 -0.00314 2.07604 A24 2.07439 -0.00003 0.00000 0.00289 0.00288 2.07727 A25 1.98505 0.00014 0.00000 0.00276 0.00276 1.98781 A26 1.18143 -0.00012 0.00000 0.00219 0.00219 1.18362 A27 1.17728 0.00017 0.00000 0.00193 0.00189 1.17917 A28 2.13745 -0.00001 0.00000 -0.00078 -0.00079 2.13666 A29 2.10157 0.00006 0.00000 0.00501 0.00496 2.10653 A30 2.06401 -0.00004 0.00000 -0.00343 -0.00342 2.06059 A31 2.06385 -0.00001 0.00000 -0.00129 -0.00125 2.06260 A32 1.77238 -0.00013 0.00000 0.00406 0.00405 1.77643 A33 1.75853 -0.00011 0.00000 0.00268 0.00269 1.76122 A34 1.67175 0.00028 0.00000 0.01493 0.01492 1.68667 A35 2.08227 0.00006 0.00000 -0.00602 -0.00604 2.07623 A36 2.07505 -0.00005 0.00000 -0.00365 -0.00377 2.07129 A37 1.98829 -0.00002 0.00000 -0.00191 -0.00201 1.98628 A38 1.20794 0.00006 0.00000 -0.00938 -0.00943 1.19851 D1 -3.09808 -0.00018 0.00000 0.00308 0.00308 -3.09500 D2 -0.30826 -0.00022 0.00000 -0.00043 -0.00043 -0.30869 D3 -2.33115 -0.00018 0.00000 -0.00299 -0.00298 -2.33413 D4 0.62947 -0.00007 0.00000 -0.00101 -0.00100 0.62846 D5 -2.86389 -0.00011 0.00000 -0.00451 -0.00452 -2.86841 D6 1.39640 -0.00007 0.00000 -0.00707 -0.00707 1.38933 D7 -1.19267 -0.00007 0.00000 0.00276 0.00277 -1.18989 D8 1.59716 -0.00011 0.00000 -0.00075 -0.00074 1.59642 D9 -0.42574 -0.00007 0.00000 -0.00331 -0.00329 -0.42903 D10 0.94537 0.00007 0.00000 0.00877 0.00876 0.95413 D11 3.09234 -0.00007 0.00000 0.00421 0.00420 3.09654 D12 -1.17301 0.00008 0.00000 0.00746 0.00745 -1.16556 D13 3.09230 -0.00008 0.00000 0.00500 0.00500 3.09730 D14 -1.04391 -0.00022 0.00000 0.00044 0.00044 -1.04347 D15 0.97392 -0.00007 0.00000 0.00369 0.00369 0.97761 D16 -1.17301 0.00009 0.00000 0.00753 0.00753 -1.16548 D17 0.97396 -0.00006 0.00000 0.00297 0.00297 0.97693 D18 2.99179 0.00010 0.00000 0.00622 0.00622 2.99801 D19 3.11514 -0.00036 0.00000 -0.00393 -0.00400 3.11114 D20 -0.59756 -0.00039 0.00000 -0.02923 -0.02920 -0.62676 D21 1.20541 -0.00016 0.00000 -0.00987 -0.00991 1.19550 D22 0.32513 -0.00030 0.00000 0.00010 0.00005 0.32518 D23 2.89561 -0.00034 0.00000 -0.02520 -0.02515 2.87046 D24 -1.58460 -0.00010 0.00000 -0.00584 -0.00586 -1.59046 D25 2.34675 -0.00026 0.00000 0.00198 0.00190 2.34864 D26 -1.36596 -0.00029 0.00000 -0.02332 -0.02330 -1.38926 D27 0.43701 -0.00006 0.00000 -0.00396 -0.00401 0.43300 D28 0.68966 -0.00008 0.00000 0.00839 0.00841 0.69807 D29 3.12807 -0.00005 0.00000 0.01157 0.01155 3.13963 D30 -1.23391 0.00003 0.00000 0.01120 0.01120 -1.22271 D31 3.12720 -0.00010 0.00000 0.01243 0.01242 3.13962 D32 -0.71757 -0.00007 0.00000 0.01561 0.01556 -0.70201 D33 1.20363 0.00001 0.00000 0.01524 0.01521 1.21884 D34 -1.23469 0.00002 0.00000 0.01191 0.01192 -1.22277 D35 1.20372 0.00006 0.00000 0.01509 0.01506 1.21878 D36 3.12492 0.00013 0.00000 0.01471 0.01471 3.13963 D37 -2.28659 0.00010 0.00000 -0.01626 -0.01618 -2.30277 D38 1.39915 0.00016 0.00000 0.00837 0.00840 1.40755 D39 -0.37020 -0.00006 0.00000 -0.00640 -0.00635 -0.37655 D40 -0.97833 0.00006 0.00000 0.01548 0.01547 -0.96285 D41 -3.12830 0.00009 0.00000 0.01955 0.01955 -3.10875 D42 1.13507 0.00006 0.00000 0.01711 0.01711 1.15218 D43 -3.12745 0.00005 0.00000 0.01761 0.01761 -3.10985 D44 1.00576 0.00007 0.00000 0.02168 0.02168 1.02744 D45 -1.01405 0.00004 0.00000 0.01924 0.01925 -0.99481 D46 1.13539 0.00003 0.00000 0.01668 0.01670 1.15210 D47 -1.01458 0.00005 0.00000 0.02075 0.02078 -0.99380 D48 -3.03439 0.00002 0.00000 0.01831 0.01834 -3.01605 D49 0.80146 0.00012 0.00000 0.01384 0.01376 0.81523 D50 -0.42586 -0.00008 0.00000 -0.00248 -0.00246 -0.42832 D51 -1.19081 -0.00014 0.00000 -0.00246 -0.00245 -1.19326 D52 1.59853 -0.00013 0.00000 -0.00183 -0.00183 1.59670 D53 -2.33171 -0.00017 0.00000 -0.00033 -0.00033 -2.33204 D54 -3.09666 -0.00023 0.00000 -0.00032 -0.00031 -3.09698 D55 -0.30732 -0.00023 0.00000 0.00031 0.00030 -0.30702 D56 1.39595 -0.00005 0.00000 -0.00583 -0.00583 1.39012 D57 0.63100 -0.00011 0.00000 -0.00582 -0.00582 0.62518 D58 -2.86284 -0.00010 0.00000 -0.00519 -0.00521 -2.86805 D59 0.43730 -0.00005 0.00000 -0.00479 -0.00484 0.43246 D60 2.34773 -0.00025 0.00000 -0.00131 -0.00139 2.34635 D61 -1.36585 -0.00028 0.00000 -0.02383 -0.02383 -1.38968 D62 1.20389 -0.00010 0.00000 -0.00471 -0.00474 1.19915 D63 3.11433 -0.00031 0.00000 -0.00123 -0.00129 3.11304 D64 -0.59925 -0.00034 0.00000 -0.02375 -0.02373 -0.62298 D65 -1.58548 -0.00011 0.00000 -0.00491 -0.00493 -1.59041 D66 0.32496 -0.00031 0.00000 -0.00143 -0.00148 0.32348 D67 2.89456 -0.00034 0.00000 -0.02396 -0.02392 2.87064 D68 -0.37014 -0.00006 0.00000 -0.00662 -0.00657 -0.37671 D69 -2.28821 0.00015 0.00000 -0.01090 -0.01082 -2.29903 D70 1.39844 0.00019 0.00000 0.01102 0.01104 1.40948 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.033758 0.001800 NO RMS Displacement 0.008201 0.001200 NO Predicted change in Energy=-3.331922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217758 -0.237815 0.593892 2 6 0 -0.037622 0.294405 1.096370 3 1 0 -2.155146 0.189563 0.904276 4 1 0 -1.267130 -1.290544 0.385939 5 6 0 1.192317 -0.197440 0.673839 6 1 0 -0.070015 1.275051 1.537652 7 1 0 2.092291 0.251102 1.056960 8 1 0 1.284575 -1.248225 0.470892 9 6 0 -1.160835 0.368533 -1.341762 10 6 0 0.070972 -0.119857 -1.753651 11 1 0 -2.056613 -0.093768 -1.718022 12 1 0 -1.264433 1.418791 -1.141346 13 6 0 1.250132 0.414868 -1.250265 14 1 0 0.105091 -1.101370 -2.192997 15 1 0 2.189091 -0.002685 -1.568700 16 1 0 1.291700 1.468288 -1.044172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388691 0.000000 3 H 1.075959 2.128802 0.000000 4 H 1.074208 2.128019 1.802211 0.000000 5 C 2.411739 1.390394 3.377630 2.706778 0.000000 6 H 2.120556 1.075847 2.434589 3.056437 2.123179 7 H 3.377854 2.130718 4.250627 3.756682 1.076069 8 H 2.701431 2.125826 3.753231 2.553470 1.074174 9 C 2.029201 2.685440 2.462798 2.397663 3.149651 10 C 2.680615 2.882018 3.480793 2.781883 2.675097 11 H 2.463610 3.485369 2.639400 2.546018 4.035752 12 H 2.399495 2.788670 2.547340 3.110162 3.455824 13 C 3.149189 2.679462 4.035930 3.452855 2.020009 14 H 3.203499 3.576099 4.045773 2.927403 3.196544 15 H 4.042118 3.485558 5.002497 4.174286 2.461802 16 H 3.448394 2.779751 4.160810 4.025418 2.395013 6 7 8 9 10 6 H 0.000000 7 H 2.440309 0.000000 8 H 3.056112 1.801073 0.000000 9 C 3.209781 4.043574 3.446688 0.000000 10 C 3.577475 3.481793 2.773921 1.387634 0.000000 11 H 4.052116 5.003285 4.157842 1.075970 2.128043 12 H 2.936721 4.178953 4.026131 1.074216 2.127360 13 C 3.202371 2.461572 2.393626 2.413148 1.389154 14 H 4.426712 4.042321 2.917028 2.118439 1.075897 15 H 4.047913 2.639672 2.555280 3.378063 2.129405 16 H 2.925307 2.556803 3.110453 2.704247 2.125029 11 12 13 14 15 11 H 0.000000 12 H 1.802203 0.000000 13 C 3.378176 2.709753 0.000000 14 H 2.431836 3.054959 2.121047 0.000000 15 H 4.249306 3.758997 1.075823 2.437193 0.000000 16 H 3.755702 2.558459 1.074196 3.054666 1.801167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978611 -1.208010 0.254677 2 6 0 -1.415681 -0.002436 -0.278261 3 1 0 -1.297406 -2.126715 -0.205798 4 1 0 -0.824988 -1.283258 1.315177 5 6 0 -0.978712 1.203726 0.257859 6 1 0 -1.808445 -0.002457 -1.279851 7 1 0 -1.309831 2.123868 -0.191168 8 1 0 -0.825424 1.270209 1.318958 9 6 0 0.985640 -1.204387 -0.254598 10 6 0 1.412219 0.004058 0.277585 11 1 0 1.309361 -2.120356 0.207913 12 1 0 0.834487 -1.282295 -1.315270 13 6 0 0.974333 1.208733 -0.257919 14 1 0 1.803062 0.005853 1.279979 15 1 0 1.301706 2.128918 0.193172 16 1 0 0.822350 1.276133 -1.319170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914159 4.0214519 2.4670504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6391113117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000146 0.000074 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619313921 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296021 0.000381763 0.001403343 2 6 -0.001053648 -0.000038187 -0.001169088 3 1 -0.000129710 -0.000175883 -0.000062919 4 1 0.000087413 0.000148309 -0.000304848 5 6 0.000391090 0.000041653 -0.000738441 6 1 0.000145838 -0.000017683 -0.000020865 7 1 0.000039796 0.000130853 -0.000317633 8 1 0.000223350 -0.000114395 -0.000091703 9 6 0.000223321 0.000150586 -0.000688657 10 6 -0.001211909 -0.000909816 -0.000613886 11 1 -0.000078494 0.000107172 0.000118483 12 1 0.000075777 -0.000130423 0.000417163 13 6 0.000451798 0.000569901 0.001570147 14 1 0.000159682 -0.000055688 0.000013868 15 1 0.000147908 -0.000208839 0.000318546 16 1 0.000231765 0.000120678 0.000166491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570147 RMS 0.000510372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198318 RMS 0.000192252 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08646 0.00116 0.01093 0.01294 0.01395 Eigenvalues --- 0.01502 0.01646 0.01682 0.01859 0.02022 Eigenvalues --- 0.02166 0.02388 0.02624 0.03022 0.03519 Eigenvalues --- 0.03919 0.04700 0.05281 0.05487 0.05832 Eigenvalues --- 0.05985 0.06001 0.07347 0.07539 0.08518 Eigenvalues --- 0.08627 0.09182 0.10030 0.29781 0.32938 Eigenvalues --- 0.35565 0.38751 0.39095 0.39317 0.39649 Eigenvalues --- 0.39794 0.39844 0.40019 0.40259 0.40444 Eigenvalues --- 0.41272 0.48393 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R1 R15 1 -0.53277 0.41709 0.20550 0.16873 -0.16311 R12 D19 R5 D63 D22 1 0.16219 -0.15968 -0.15786 -0.15320 -0.13244 RFO step: Lambda0=1.497928711D-05 Lambda=-2.60829543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03301223 RMS(Int)= 0.00118097 Iteration 2 RMS(Cart)= 0.00102684 RMS(Int)= 0.00038174 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00038174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62424 -0.00063 0.00000 -0.01107 -0.01113 2.61311 R2 2.03327 0.00002 0.00000 0.00058 0.00058 2.03385 R3 2.02996 -0.00009 0.00000 -0.00067 -0.00067 2.02929 R4 3.83463 0.00017 0.00000 -0.04364 -0.04350 3.79113 R5 2.62746 0.00043 0.00000 -0.01023 -0.01002 2.61744 R6 2.03306 -0.00003 0.00000 0.00104 0.00104 2.03409 R7 5.44622 -0.00016 0.00000 -0.02109 -0.02084 5.42538 R8 2.03348 0.00012 0.00000 0.00067 0.00091 2.03439 R9 2.02989 0.00015 0.00000 0.00124 0.00124 2.03113 R10 3.81726 -0.00074 0.00000 -0.04699 -0.04835 3.76891 R11 4.98826 -0.00054 0.00000 0.02195 0.02231 5.01057 R12 2.62225 0.00000 0.00000 0.01687 0.01688 2.63913 R13 2.03329 -0.00002 0.00000 0.00027 0.00027 2.03356 R14 2.02997 -0.00006 0.00000 -0.00107 -0.00107 2.02890 R15 2.62512 0.00120 0.00000 0.02094 0.02100 2.64612 R16 2.03315 0.00005 0.00000 -0.00016 -0.00016 2.03300 R17 2.03301 0.00028 0.00000 0.00698 0.00713 2.04014 R18 2.02994 0.00016 0.00000 0.00091 0.00091 2.03085 A1 2.07575 0.00010 0.00000 0.00187 0.00206 2.07780 A2 2.07681 0.00006 0.00000 0.00589 0.00548 2.08229 A3 1.77909 -0.00014 0.00000 -0.02420 -0.02401 1.75508 A4 1.98785 -0.00006 0.00000 -0.00070 -0.00062 1.98723 A5 1.75272 0.00007 0.00000 0.02547 0.02543 1.77815 A6 1.68048 -0.00013 0.00000 -0.01302 -0.01309 1.66739 A7 2.10159 0.00038 0.00000 0.04335 0.04296 2.14454 A8 2.06254 -0.00009 0.00000 -0.01579 -0.01589 2.04665 A9 1.18004 0.00021 0.00000 0.01767 0.01756 1.19761 A10 2.06431 -0.00023 0.00000 -0.01809 -0.01807 2.04624 A11 1.17592 0.00013 0.00000 0.02514 0.02477 1.20068 A12 2.13859 -0.00001 0.00000 0.00285 0.00299 2.14158 A13 2.07623 -0.00002 0.00000 -0.03043 -0.03028 2.04595 A14 2.07081 0.00007 0.00000 0.02388 0.02389 2.09470 A15 1.77987 -0.00010 0.00000 -0.00870 -0.00872 1.77115 A16 1.98580 -0.00004 0.00000 -0.00148 -0.00145 1.98435 A17 1.76078 -0.00001 0.00000 0.00179 0.00114 1.76192 A18 1.68515 0.00012 0.00000 0.02352 0.02308 1.70823 A19 1.19872 -0.00004 0.00000 -0.03376 -0.03437 1.16435 A20 1.77509 0.00010 0.00000 0.02710 0.02703 1.80212 A21 1.75364 -0.00002 0.00000 0.01351 0.01330 1.76695 A22 1.68250 -0.00030 0.00000 -0.03988 -0.03969 1.64281 A23 2.07604 0.00004 0.00000 -0.00412 -0.00441 2.07163 A24 2.07727 0.00007 0.00000 0.00316 0.00336 2.08063 A25 1.98781 0.00000 0.00000 -0.00048 -0.00040 1.98740 A26 1.18362 -0.00015 0.00000 -0.02894 -0.02867 1.15495 A27 1.17917 -0.00020 0.00000 -0.01839 -0.01873 1.16044 A28 2.13666 0.00013 0.00000 0.02374 0.02338 2.16004 A29 2.10653 -0.00035 0.00000 -0.02161 -0.02244 2.08409 A30 2.06059 0.00023 0.00000 0.00719 0.00729 2.06788 A31 2.06260 0.00009 0.00000 0.00540 0.00572 2.06832 A32 1.77643 0.00004 0.00000 0.03735 0.03770 1.81413 A33 1.76122 -0.00004 0.00000 -0.00622 -0.00615 1.75507 A34 1.68667 0.00000 0.00000 -0.00347 -0.00455 1.68213 A35 2.07623 -0.00005 0.00000 -0.02956 -0.02933 2.04690 A36 2.07129 0.00006 0.00000 0.01769 0.01727 2.08856 A37 1.98628 -0.00001 0.00000 -0.00410 -0.00408 1.98220 A38 1.19851 -0.00007 0.00000 -0.02929 -0.03038 1.16814 D1 -3.09500 -0.00004 0.00000 -0.03006 -0.03020 -3.12520 D2 -0.30869 0.00009 0.00000 -0.00442 -0.00449 -0.31318 D3 -2.33413 0.00000 0.00000 -0.01779 -0.01769 -2.35182 D4 0.62846 -0.00022 0.00000 -0.04287 -0.04298 0.58548 D5 -2.86841 -0.00009 0.00000 -0.01723 -0.01728 -2.88569 D6 1.38933 -0.00018 0.00000 -0.03060 -0.03048 1.35885 D7 -1.18989 0.00000 0.00000 -0.01425 -0.01431 -1.20420 D8 1.59642 0.00013 0.00000 0.01138 0.01140 1.60782 D9 -0.42903 0.00003 0.00000 -0.00199 -0.00180 -0.43083 D10 0.95413 0.00000 0.00000 0.00977 0.00957 0.96370 D11 3.09654 0.00008 0.00000 0.01982 0.02001 3.11656 D12 -1.16556 -0.00001 0.00000 0.01186 0.01198 -1.15358 D13 3.09730 0.00009 0.00000 0.01262 0.01233 3.10964 D14 -1.04347 0.00016 0.00000 0.02267 0.02278 -1.02069 D15 0.97761 0.00008 0.00000 0.01471 0.01475 0.99236 D16 -1.16548 0.00001 0.00000 0.01392 0.01352 -1.15196 D17 0.97693 0.00009 0.00000 0.02397 0.02396 1.00089 D18 2.99801 0.00000 0.00000 0.01601 0.01593 3.01394 D19 3.11114 0.00017 0.00000 -0.02509 -0.02518 3.08596 D20 -0.62676 0.00015 0.00000 -0.03989 -0.03973 -0.66649 D21 1.19550 0.00026 0.00000 -0.00859 -0.00867 1.18683 D22 0.32518 0.00001 0.00000 -0.05123 -0.05131 0.27387 D23 2.87046 -0.00001 0.00000 -0.06603 -0.06586 2.80461 D24 -1.59046 0.00010 0.00000 -0.03473 -0.03480 -1.62526 D25 2.34864 0.00010 0.00000 -0.03434 -0.03489 2.31376 D26 -1.38926 0.00009 0.00000 -0.04914 -0.04943 -1.43869 D27 0.43300 0.00019 0.00000 -0.01784 -0.01838 0.41463 D28 0.69807 0.00005 0.00000 0.00289 0.00257 0.70064 D29 3.13963 -0.00010 0.00000 0.02240 0.02250 -3.12106 D30 -1.22271 -0.00012 0.00000 0.01430 0.01429 -1.20842 D31 3.13962 0.00025 0.00000 0.02230 0.02195 -3.12162 D32 -0.70201 0.00011 0.00000 0.04181 0.04189 -0.66013 D33 1.21884 0.00008 0.00000 0.03371 0.03367 1.25251 D34 -1.22277 0.00005 0.00000 0.01315 0.01287 -1.20990 D35 1.21878 -0.00010 0.00000 0.03266 0.03281 1.25159 D36 3.13963 -0.00013 0.00000 0.02456 0.02459 -3.11896 D37 -2.30277 0.00000 0.00000 -0.00793 -0.00677 -2.30953 D38 1.40755 -0.00002 0.00000 -0.00274 -0.00225 1.40530 D39 -0.37655 -0.00014 0.00000 -0.02980 -0.02852 -0.40508 D40 -0.96285 0.00000 0.00000 0.04623 0.04646 -0.91640 D41 -3.10875 0.00006 0.00000 0.06699 0.06693 -3.04183 D42 1.15218 0.00008 0.00000 0.07358 0.07371 1.22590 D43 -3.10985 0.00007 0.00000 0.08180 0.08193 -3.02792 D44 1.02744 0.00012 0.00000 0.10256 0.10239 1.12984 D45 -0.99481 0.00015 0.00000 0.10916 0.10918 -0.88563 D46 1.15210 0.00008 0.00000 0.07661 0.07681 1.22890 D47 -0.99380 0.00014 0.00000 0.09737 0.09727 -0.89653 D48 -3.01605 0.00016 0.00000 0.10397 0.10406 -2.91199 D49 0.81523 0.00004 0.00000 0.07505 0.07452 0.88975 D50 -0.42832 0.00005 0.00000 -0.01073 -0.01076 -0.43908 D51 -1.19326 0.00016 0.00000 0.03111 0.03074 -1.16252 D52 1.59670 0.00009 0.00000 0.00376 0.00354 1.60024 D53 -2.33204 -0.00001 0.00000 -0.04325 -0.04311 -2.37515 D54 -3.09698 0.00010 0.00000 -0.00141 -0.00161 -3.09858 D55 -0.30702 0.00003 0.00000 -0.02876 -0.02880 -0.33582 D56 1.39012 -0.00022 0.00000 -0.04042 -0.04028 1.34984 D57 0.62518 -0.00011 0.00000 0.00142 0.00122 0.62640 D58 -2.86805 -0.00018 0.00000 -0.02593 -0.02598 -2.89403 D59 0.43246 0.00014 0.00000 -0.01050 -0.01101 0.42145 D60 2.34635 0.00010 0.00000 -0.00573 -0.00673 2.33962 D61 -1.38968 0.00009 0.00000 -0.03574 -0.03633 -1.42601 D62 1.19915 0.00005 0.00000 -0.05654 -0.05639 1.14277 D63 3.11304 0.00001 0.00000 -0.05177 -0.05211 3.06093 D64 -0.62298 -0.00001 0.00000 -0.08177 -0.08171 -0.70469 D65 -1.59041 0.00009 0.00000 -0.02950 -0.02949 -1.61990 D66 0.32348 0.00005 0.00000 -0.02473 -0.02521 0.29827 D67 2.87064 0.00003 0.00000 -0.05473 -0.05481 2.81583 D68 -0.37671 -0.00011 0.00000 -0.02728 -0.02591 -0.40262 D69 -2.29903 -0.00011 0.00000 -0.05644 -0.05541 -2.35444 D70 1.40948 -0.00013 0.00000 -0.03549 -0.03523 1.37425 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.155541 0.001800 NO RMS Displacement 0.032952 0.001200 NO Predicted change in Energy=-1.470622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228877 -0.246145 0.584615 2 6 0 -0.044959 0.283682 1.063942 3 1 0 -2.162183 0.171467 0.920613 4 1 0 -1.280141 -1.293332 0.352375 5 6 0 1.199692 -0.179675 0.670730 6 1 0 -0.087832 1.261849 1.511133 7 1 0 2.061993 0.333411 1.060790 8 1 0 1.357057 -1.231316 0.514056 9 6 0 -1.162666 0.372049 -1.322795 10 6 0 0.063100 -0.119961 -1.776476 11 1 0 -2.068524 -0.057366 -1.714006 12 1 0 -1.248683 1.411961 -1.070000 13 6 0 1.250703 0.391787 -1.239388 14 1 0 0.086096 -1.089511 -2.242118 15 1 0 2.175282 -0.065525 -1.558058 16 1 0 1.336558 1.445523 -1.046509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382799 0.000000 3 H 1.076268 2.125035 0.000000 4 H 1.073855 2.125788 1.801812 0.000000 5 C 2.431005 1.385090 3.389388 2.736998 0.000000 6 H 2.105817 1.076396 2.416729 3.048487 2.107602 7 H 3.375271 2.107542 4.229603 3.783914 1.076553 8 H 2.768140 2.136175 3.810268 2.642878 1.074830 9 C 2.006181 2.636967 2.464173 2.365056 3.139949 10 C 2.694416 2.870989 3.508719 2.777247 2.698930 11 H 2.454446 3.453712 2.646197 2.533593 4.047612 12 H 2.342533 2.697345 2.517112 3.056592 3.399704 13 C 3.143607 2.644949 4.044990 3.431983 1.994423 14 H 3.229681 3.582299 4.080158 2.939310 3.248474 15 H 4.026409 3.453448 5.001358 4.134878 2.435632 16 H 3.479047 2.777133 4.211173 4.037985 2.368314 6 7 8 9 10 6 H 0.000000 7 H 2.384650 0.000000 8 H 3.049219 1.801173 0.000000 9 C 3.158823 4.010162 3.506253 0.000000 10 C 3.569390 3.500171 2.855866 1.396568 0.000000 11 H 4.008115 4.991330 4.251709 1.076114 2.133458 12 H 2.834141 4.082170 4.035595 1.073649 2.136977 13 C 3.180259 2.439758 2.391724 2.414891 1.400268 14 H 4.432384 4.103423 3.038412 2.130896 1.075815 15 H 4.037764 2.651480 2.514402 3.374717 2.124142 16 H 2.933284 2.490735 3.098589 2.734009 2.145993 11 12 13 14 15 11 H 0.000000 12 H 1.801612 0.000000 13 C 3.382938 2.704880 0.000000 14 H 2.446755 3.068038 2.134483 0.000000 15 H 4.246678 3.760944 1.079597 2.425115 0.000000 16 H 3.781377 2.585566 1.074678 3.069126 1.802334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999387 -1.195067 0.267213 2 6 0 -1.389621 0.022627 -0.259163 3 1 0 -1.367614 -2.100909 -0.182466 4 1 0 -0.815981 -1.277190 1.322098 5 6 0 -0.949233 1.235317 0.244736 6 1 0 -1.795609 0.021542 -1.256059 7 1 0 -1.268782 2.126685 -0.267433 8 1 0 -0.829961 1.365595 1.304954 9 6 0 0.933818 -1.224428 -0.268157 10 6 0 1.432247 -0.034448 0.266557 11 1 0 1.255758 -2.157903 0.159628 12 1 0 0.722063 -1.278334 -1.319335 13 6 0 0.983811 1.189826 -0.244136 14 1 0 1.855925 -0.054085 1.255237 15 1 0 1.332550 2.087237 0.244295 16 1 0 0.841850 1.304405 -1.303217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724111 4.0754612 2.4733626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9331325021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000175 -0.003311 0.011241 Ang= -1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618115138 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001637044 -0.006742585 -0.001011054 2 6 -0.005002891 0.004398869 0.010554742 3 1 0.000414204 0.000760989 -0.001332682 4 1 0.000010688 -0.000776933 0.001716946 5 6 0.003487696 -0.001126899 -0.004456618 6 1 -0.000016751 0.000646527 -0.000463586 7 1 0.001120750 -0.001413144 -0.000554335 8 1 -0.001516838 0.000312885 -0.001128261 9 6 0.004033247 -0.000099572 -0.007479178 10 6 -0.003642180 0.006401721 0.010922245 11 1 -0.000520713 0.000112940 0.000630258 12 1 0.000299311 0.000796759 -0.003337883 13 6 0.001715076 -0.006076624 -0.004455686 14 1 0.000049563 0.000486356 0.000388511 15 1 -0.000535495 0.002724029 0.000549791 16 1 -0.001532712 -0.000405319 -0.000543210 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922245 RMS 0.003480355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006451537 RMS 0.001441396 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08824 -0.00541 0.01089 0.01380 0.01399 Eigenvalues --- 0.01595 0.01633 0.01679 0.01868 0.02146 Eigenvalues --- 0.02232 0.02412 0.02920 0.03090 0.03705 Eigenvalues --- 0.04108 0.04661 0.05269 0.05545 0.05830 Eigenvalues --- 0.05985 0.06192 0.07342 0.07553 0.08509 Eigenvalues --- 0.08588 0.09764 0.10138 0.29734 0.33011 Eigenvalues --- 0.35395 0.38750 0.39094 0.39311 0.39651 Eigenvalues --- 0.39799 0.39845 0.40016 0.40274 0.40444 Eigenvalues --- 0.41411 0.48339 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R1 R15 1 0.51894 -0.43312 -0.18709 -0.16578 0.16543 R12 R5 D19 D63 D69 1 -0.16504 0.16225 0.14523 0.13716 -0.13684 RFO step: Lambda0=1.903694259D-04 Lambda=-5.96539447D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.05605957 RMS(Int)= 0.00353887 Iteration 2 RMS(Cart)= 0.00334840 RMS(Int)= 0.00122223 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00122222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00187 0.00000 0.04797 0.04752 2.66063 R2 2.03385 -0.00048 0.00000 -0.00090 -0.00090 2.03295 R3 2.02929 0.00039 0.00000 0.00003 0.00003 2.02933 R4 3.79113 0.00411 0.00000 -0.05933 -0.06127 3.72986 R5 2.61744 0.00535 0.00000 0.03731 0.03609 2.65353 R6 2.03409 0.00040 0.00000 -0.00101 -0.00101 2.03309 R7 5.42538 0.00004 0.00000 -0.02686 -0.02267 5.40272 R8 2.03439 0.00054 0.00000 0.01280 0.01391 2.04830 R9 2.03113 -0.00036 0.00000 -0.00051 -0.00051 2.03062 R10 3.76891 0.00019 0.00000 0.00764 0.00541 3.77432 R11 5.01057 -0.00068 0.00000 0.08332 0.08210 5.09267 R12 2.63913 -0.00645 0.00000 -0.03350 -0.03407 2.60506 R13 2.03356 0.00016 0.00000 0.00061 0.00061 2.03417 R14 2.02890 -0.00004 0.00000 0.00142 0.00142 2.03032 R15 2.64612 -0.00408 0.00000 -0.05065 -0.05060 2.59552 R16 2.03300 -0.00061 0.00000 0.00258 0.00258 2.03557 R17 2.04014 -0.00158 0.00000 -0.00575 -0.00441 2.03573 R18 2.03085 -0.00062 0.00000 0.00085 0.00085 2.03170 A1 2.07780 -0.00046 0.00000 -0.00846 -0.00886 2.06894 A2 2.08229 0.00003 0.00000 -0.01510 -0.01599 2.06629 A3 1.75508 0.00085 0.00000 0.06168 0.06225 1.81734 A4 1.98723 0.00021 0.00000 -0.00399 -0.00432 1.98291 A5 1.77815 -0.00067 0.00000 -0.00158 -0.00266 1.77549 A6 1.66739 0.00020 0.00000 -0.01242 -0.01149 1.65591 A7 2.14454 -0.00438 0.00000 -0.07300 -0.07477 2.06978 A8 2.04665 0.00229 0.00000 0.02932 0.02918 2.07583 A9 1.19761 -0.00187 0.00000 -0.07125 -0.07057 1.12703 A10 2.04624 0.00160 0.00000 0.02504 0.02530 2.07155 A11 1.20068 -0.00200 0.00000 -0.03706 -0.03823 1.16245 A12 2.14158 0.00029 0.00000 0.03640 0.03560 2.17718 A13 2.04595 0.00040 0.00000 -0.02091 -0.02016 2.02579 A14 2.09470 -0.00069 0.00000 0.01607 0.01555 2.11025 A15 1.77115 0.00094 0.00000 0.06543 0.06675 1.83791 A16 1.98435 0.00031 0.00000 -0.00249 -0.00285 1.98149 A17 1.76192 -0.00019 0.00000 -0.02432 -0.02394 1.73798 A18 1.70823 -0.00082 0.00000 -0.03158 -0.03375 1.67447 A19 1.16435 0.00013 0.00000 -0.02488 -0.02631 1.13804 A20 1.80212 -0.00192 0.00000 -0.06695 -0.06451 1.73762 A21 1.76695 0.00020 0.00000 0.04147 0.04027 1.80722 A22 1.64281 0.00254 0.00000 0.07101 0.06947 1.71228 A23 2.07163 0.00051 0.00000 0.00429 0.00503 2.07666 A24 2.08063 -0.00051 0.00000 -0.01534 -0.01484 2.06580 A25 1.98740 -0.00039 0.00000 -0.01168 -0.01384 1.97357 A26 1.15495 0.00265 0.00000 0.04872 0.04729 1.20224 A27 1.16044 0.00226 0.00000 0.07086 0.07037 1.23081 A28 2.16004 -0.00131 0.00000 -0.02422 -0.02357 2.13647 A29 2.08409 0.00473 0.00000 0.10658 0.10538 2.18946 A30 2.06788 -0.00166 0.00000 -0.03947 -0.03947 2.02841 A31 2.06832 -0.00246 0.00000 -0.04643 -0.04671 2.02161 A32 1.81413 -0.00094 0.00000 -0.04547 -0.04488 1.76925 A33 1.75507 0.00025 0.00000 0.01352 0.01168 1.76675 A34 1.68213 0.00095 0.00000 0.03458 0.03489 1.71702 A35 2.04690 0.00073 0.00000 -0.02931 -0.02904 2.01786 A36 2.08856 -0.00062 0.00000 0.03262 0.03260 2.12116 A37 1.98220 -0.00025 0.00000 -0.00252 -0.00275 1.97946 A38 1.16814 0.00041 0.00000 -0.04961 -0.04985 1.11829 D1 -3.12520 0.00135 0.00000 0.00626 0.00440 -3.12079 D2 -0.31318 0.00004 0.00000 -0.05305 -0.05305 -0.36623 D3 -2.35182 0.00082 0.00000 -0.06223 -0.06119 -2.41302 D4 0.58548 0.00170 0.00000 0.06011 0.05812 0.64360 D5 -2.88569 0.00038 0.00000 0.00081 0.00067 -2.88502 D6 1.35885 0.00117 0.00000 -0.00838 -0.00747 1.35138 D7 -1.20420 0.00092 0.00000 0.04162 0.03911 -1.16509 D8 1.60782 -0.00039 0.00000 -0.01768 -0.01834 1.58947 D9 -0.43083 0.00040 0.00000 -0.02687 -0.02648 -0.45731 D10 0.96370 0.00058 0.00000 0.03244 0.03112 0.99482 D11 3.11656 0.00047 0.00000 0.02797 0.02667 -3.13996 D12 -1.15358 0.00075 0.00000 0.04113 0.04176 -1.11182 D13 3.10964 0.00017 0.00000 0.04563 0.04487 -3.12868 D14 -1.02069 0.00005 0.00000 0.04116 0.04042 -0.98028 D15 0.99236 0.00033 0.00000 0.05433 0.05551 1.04787 D16 -1.15196 0.00031 0.00000 0.03765 0.03667 -1.11529 D17 1.00089 0.00019 0.00000 0.03318 0.03222 1.03311 D18 3.01394 0.00047 0.00000 0.04635 0.04731 3.06126 D19 3.08596 -0.00037 0.00000 -0.09889 -0.09710 2.98886 D20 -0.66649 -0.00024 0.00000 -0.11281 -0.11131 -0.77780 D21 1.18683 -0.00088 0.00000 -0.10188 -0.10077 1.08606 D22 0.27387 0.00082 0.00000 -0.04036 -0.04053 0.23334 D23 2.80461 0.00095 0.00000 -0.05428 -0.05474 2.74987 D24 -1.62526 0.00031 0.00000 -0.04335 -0.04420 -1.66946 D25 2.31376 0.00011 0.00000 -0.01739 -0.01910 2.29465 D26 -1.43869 0.00024 0.00000 -0.03131 -0.03332 -1.47201 D27 0.41463 -0.00040 0.00000 -0.02038 -0.02278 0.39185 D28 0.70064 0.00113 0.00000 0.01896 0.01646 0.71709 D29 -3.12106 0.00286 0.00000 0.04680 0.04650 -3.07456 D30 -1.20842 0.00139 0.00000 0.03472 0.03341 -1.17501 D31 -3.12162 -0.00136 0.00000 0.02593 0.02580 -3.09582 D32 -0.66013 0.00037 0.00000 0.05376 0.05584 -0.60428 D33 1.25251 -0.00110 0.00000 0.04169 0.04275 1.29526 D34 -1.20990 -0.00057 0.00000 0.02920 0.02809 -1.18181 D35 1.25159 0.00116 0.00000 0.05703 0.05813 1.30972 D36 -3.11896 -0.00031 0.00000 0.04496 0.04504 -3.07392 D37 -2.30953 -0.00068 0.00000 -0.07578 -0.07509 -2.38463 D38 1.40530 -0.00046 0.00000 -0.06965 -0.06885 1.33645 D39 -0.40508 0.00047 0.00000 -0.02093 -0.01836 -0.42344 D40 -0.91640 0.00047 0.00000 0.07532 0.07708 -0.83932 D41 -3.04183 -0.00008 0.00000 0.11889 0.12020 -2.92163 D42 1.22590 -0.00012 0.00000 0.10965 0.11067 1.33657 D43 -3.02792 -0.00022 0.00000 0.08371 0.08467 -2.94325 D44 1.12984 -0.00077 0.00000 0.12728 0.12779 1.25763 D45 -0.88563 -0.00081 0.00000 0.11804 0.11826 -0.76736 D46 1.22890 -0.00026 0.00000 0.10131 0.10167 1.33058 D47 -0.89653 -0.00081 0.00000 0.14488 0.14479 -0.75173 D48 -2.91199 -0.00085 0.00000 0.13564 0.13527 -2.77672 D49 0.88975 -0.00051 0.00000 0.09809 0.09885 0.98861 D50 -0.43908 0.00010 0.00000 -0.00602 -0.00469 -0.44377 D51 -1.16252 -0.00123 0.00000 -0.05592 -0.05722 -1.21975 D52 1.60024 -0.00003 0.00000 -0.00666 -0.00615 1.59408 D53 -2.37515 0.00091 0.00000 -0.01374 -0.01286 -2.38800 D54 -3.09858 -0.00042 0.00000 -0.06364 -0.06539 3.11921 D55 -0.33582 0.00078 0.00000 -0.01438 -0.01432 -0.35014 D56 1.34984 0.00177 0.00000 0.03193 0.03338 1.38322 D57 0.62640 0.00043 0.00000 -0.01797 -0.01915 0.60725 D58 -2.89403 0.00164 0.00000 0.03129 0.03192 -2.86211 D59 0.42145 0.00023 0.00000 -0.03707 -0.03818 0.38326 D60 2.33962 0.00026 0.00000 -0.06292 -0.06336 2.27626 D61 -1.42601 -0.00005 0.00000 -0.06300 -0.06387 -1.48988 D62 1.14277 0.00172 0.00000 0.00442 0.00620 1.14897 D63 3.06093 0.00175 0.00000 -0.02142 -0.01897 3.04197 D64 -0.70469 0.00144 0.00000 -0.02151 -0.01948 -0.72417 D65 -1.61990 0.00034 0.00000 -0.04636 -0.04609 -1.66599 D66 0.29827 0.00037 0.00000 -0.07221 -0.07126 0.22701 D67 2.81583 0.00006 0.00000 -0.07229 -0.07177 2.74406 D68 -0.40262 0.00004 0.00000 -0.03218 -0.03031 -0.43293 D69 -2.35444 0.00072 0.00000 0.02565 0.02702 -2.32742 D70 1.37425 0.00117 0.00000 0.01263 0.01405 1.38830 Item Value Threshold Converged? Maximum Force 0.006452 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.223535 0.001800 NO RMS Displacement 0.055660 0.001200 NO Predicted change in Energy=-2.845640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218688 -0.261725 0.549577 2 6 0 -0.059921 0.287525 1.130863 3 1 0 -2.178377 0.087981 0.887257 4 1 0 -1.210552 -1.300767 0.278416 5 6 0 1.193446 -0.149753 0.673046 6 1 0 -0.126203 1.242937 1.621044 7 1 0 2.052714 0.400194 1.039220 8 1 0 1.388958 -1.194172 0.512915 9 6 0 -1.183276 0.397400 -1.310536 10 6 0 0.046841 -0.086656 -1.701528 11 1 0 -2.072503 -0.025946 -1.745015 12 1 0 -1.275582 1.447134 -1.101084 13 6 0 1.261948 0.371179 -1.253889 14 1 0 0.051549 -1.063699 -2.155047 15 1 0 2.121594 -0.183815 -1.590765 16 1 0 1.454670 1.421081 -1.125568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407945 0.000000 3 H 1.075791 2.141732 0.000000 4 H 1.073873 2.138525 1.798888 0.000000 5 C 2.417885 1.404186 3.386974 2.694396 0.000000 6 H 2.146060 1.075864 2.466533 3.073905 2.140037 7 H 3.373420 2.117622 4.245316 3.757791 1.083913 8 H 2.769588 2.162530 3.809190 2.612241 1.074559 9 C 1.973758 2.689689 2.432337 2.325787 3.143689 10 C 2.588376 2.858995 3.418173 2.641076 2.637667 11 H 2.459623 3.524121 2.636863 2.542126 4.065559 12 H 2.376577 2.793584 2.572126 3.075420 3.434194 13 C 3.131552 2.727890 4.062087 3.355089 1.997284 14 H 3.093810 3.554637 3.943926 2.751516 3.183919 15 H 3.967949 3.519721 4.970334 3.980530 2.446929 16 H 3.575583 2.944558 4.362070 4.059931 2.402244 6 7 8 9 10 6 H 0.000000 7 H 2.407574 0.000000 8 H 3.076225 1.805428 0.000000 9 C 3.229009 3.999124 3.531920 0.000000 10 C 3.582910 3.431071 2.816315 1.378540 0.000000 11 H 4.090049 4.995095 4.294730 1.076438 2.120659 12 H 2.961882 4.093231 4.084270 1.074399 2.112309 13 C 3.309406 2.425799 2.363906 2.446021 1.373492 14 H 4.428434 4.043636 2.987258 2.091125 1.077179 15 H 4.171802 2.694927 2.446027 3.367270 2.079979 16 H 3.174078 2.467017 3.086826 2.835647 2.141724 11 12 13 14 15 11 H 0.000000 12 H 1.794351 0.000000 13 C 3.393741 2.760451 0.000000 14 H 2.399303 3.029258 2.082313 0.000000 15 H 4.199901 3.800078 1.077263 2.318987 0.000000 16 H 3.862454 2.730486 1.075129 3.033597 1.799135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816814 -1.281868 0.290180 2 6 0 -1.437539 -0.145695 -0.263101 3 1 0 -1.084461 -2.251188 -0.092063 4 1 0 -0.592369 -1.280581 1.340335 5 6 0 -1.070374 1.121585 0.217449 6 1 0 -1.880853 -0.218875 -1.240649 7 1 0 -1.459701 1.970677 -0.332403 8 1 0 -0.967425 1.303677 1.271451 9 6 0 1.065500 -1.129968 -0.283879 10 6 0 1.365262 0.109431 0.239958 11 1 0 1.530192 -2.002536 0.142037 12 1 0 0.907798 -1.211646 -1.343497 13 6 0 0.870675 1.307308 -0.214964 14 1 0 1.774513 0.118666 1.236323 15 1 0 1.134129 2.172405 0.370435 16 1 0 0.777916 1.514643 -1.265826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5585219 4.1078602 2.4747841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1036655695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998463 0.000707 -0.000099 -0.055424 Ang= 6.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614776249 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004421719 0.002545577 0.007895666 2 6 0.000731970 -0.010679410 -0.017833082 3 1 -0.000864045 0.000078480 -0.000236713 4 1 -0.000605644 -0.001169471 0.003724380 5 6 0.000336247 0.012063310 0.014164830 6 1 -0.000296018 -0.000425090 -0.001793570 7 1 -0.001390749 -0.006030028 -0.000494366 8 1 -0.003334276 0.000549299 -0.000899042 9 6 -0.002654473 0.014355239 0.006741250 10 6 -0.001927572 -0.015166399 -0.021731029 11 1 0.000612768 -0.002529798 0.002410546 12 1 -0.000803963 0.000934525 0.000802835 13 6 0.007679384 0.004719361 0.001232038 14 1 -0.000648523 -0.001491001 0.000794216 15 1 0.002227598 0.002648560 0.001703937 16 1 -0.003484423 -0.000403153 0.003518103 ------------------------------------------------------------------- Cartesian Forces: Max 0.021731029 RMS 0.006523689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011058447 RMS 0.002749992 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08811 -0.00266 0.01102 0.01377 0.01460 Eigenvalues --- 0.01592 0.01635 0.01680 0.01868 0.02156 Eigenvalues --- 0.02299 0.02468 0.03035 0.03587 0.03661 Eigenvalues --- 0.04083 0.04610 0.05260 0.05612 0.05830 Eigenvalues --- 0.05971 0.06579 0.07313 0.07582 0.08471 Eigenvalues --- 0.08547 0.10020 0.12554 0.29689 0.33327 Eigenvalues --- 0.35136 0.38772 0.39094 0.39280 0.39655 Eigenvalues --- 0.39813 0.39845 0.39999 0.40309 0.40444 Eigenvalues --- 0.42333 0.48279 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R1 1 0.52201 -0.43806 -0.18691 0.16819 -0.16800 R15 R12 D19 D69 D63 1 0.16621 -0.16197 0.14454 -0.13733 0.13630 RFO step: Lambda0=9.513337940D-07 Lambda=-6.84337742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06569211 RMS(Int)= 0.00508517 Iteration 2 RMS(Cart)= 0.00414163 RMS(Int)= 0.00179609 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00179600 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00179600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.00916 0.00000 -0.02713 -0.02665 2.63398 R2 2.03295 0.00072 0.00000 0.00031 0.00031 2.03326 R3 2.02933 0.00019 0.00000 -0.00005 -0.00005 2.02927 R4 3.72986 0.00156 0.00000 0.07919 0.08106 3.81092 R5 2.65353 -0.00941 0.00000 -0.01884 -0.01882 2.63471 R6 2.03309 -0.00118 0.00000 -0.00007 -0.00007 2.03302 R7 5.40272 0.00082 0.00000 0.03858 0.03803 5.44074 R8 2.04830 -0.00416 0.00000 -0.01393 -0.01223 2.03607 R9 2.03062 -0.00101 0.00000 -0.00048 -0.00048 2.03014 R10 3.77432 0.00268 0.00000 0.03637 0.03013 3.80445 R11 5.09267 -0.00003 0.00000 -0.12163 -0.11992 4.97275 R12 2.60506 0.00996 0.00000 0.01272 0.01301 2.61808 R13 2.03417 -0.00048 0.00000 -0.00045 -0.00045 2.03372 R14 2.03032 0.00114 0.00000 -0.00077 -0.00077 2.02955 R15 2.59552 0.01106 0.00000 0.02139 0.02211 2.61764 R16 2.03557 0.00102 0.00000 -0.00184 -0.00184 2.03373 R17 2.03573 0.00034 0.00000 -0.00556 -0.00374 2.03199 R18 2.03170 -0.00060 0.00000 -0.00125 -0.00125 2.03045 A1 2.06894 0.00053 0.00000 0.00614 0.00561 2.07454 A2 2.06629 -0.00030 0.00000 0.01577 0.01572 2.08202 A3 1.81734 -0.00268 0.00000 -0.02437 -0.02598 1.79135 A4 1.98291 -0.00069 0.00000 0.00669 0.00617 1.98907 A5 1.77549 -0.00004 0.00000 -0.01925 -0.01873 1.75676 A6 1.65591 0.00368 0.00000 -0.00331 -0.00231 1.65360 A7 2.06978 0.00899 0.00000 0.02341 0.02105 2.09083 A8 2.07583 -0.00369 0.00000 -0.00709 -0.00660 2.06922 A9 1.12703 0.00437 0.00000 0.04404 0.04496 1.17199 A10 2.07155 -0.00430 0.00000 -0.00498 -0.00406 2.06749 A11 1.16245 0.00433 0.00000 0.00925 0.00692 1.16937 A12 2.17718 -0.00191 0.00000 -0.02868 -0.02936 2.14782 A13 2.02579 0.00092 0.00000 0.04631 0.04726 2.07304 A14 2.11025 -0.00057 0.00000 -0.03506 -0.03480 2.07545 A15 1.83791 -0.00139 0.00000 -0.05284 -0.05279 1.78511 A16 1.98149 -0.00030 0.00000 0.00256 0.00271 1.98420 A17 1.73798 0.00049 0.00000 0.01065 0.01125 1.74922 A18 1.67447 0.00087 0.00000 0.02109 0.01714 1.69162 A19 1.13804 0.00118 0.00000 0.06702 0.06354 1.20159 A20 1.73762 0.00193 0.00000 0.03718 0.03666 1.77427 A21 1.80722 -0.00178 0.00000 -0.03680 -0.03621 1.77102 A22 1.71228 -0.00126 0.00000 -0.04379 -0.04429 1.66799 A23 2.07666 -0.00110 0.00000 -0.00439 -0.00413 2.07253 A24 2.06580 0.00108 0.00000 0.01502 0.01556 2.08136 A25 1.97357 0.00065 0.00000 0.01396 0.01253 1.98610 A26 1.20224 -0.00472 0.00000 -0.01259 -0.01281 1.18943 A27 1.23081 -0.00365 0.00000 -0.04602 -0.04794 1.18287 A28 2.13647 0.00109 0.00000 0.00402 0.00433 2.14080 A29 2.18946 -0.00928 0.00000 -0.06563 -0.06712 2.12235 A30 2.02841 0.00435 0.00000 0.02707 0.02734 2.05575 A31 2.02161 0.00397 0.00000 0.03094 0.03142 2.05304 A32 1.76925 0.00076 0.00000 0.00548 0.00454 1.77379 A33 1.76675 -0.00010 0.00000 -0.00204 -0.00310 1.76365 A34 1.71702 -0.00219 0.00000 -0.01947 -0.02148 1.69553 A35 2.01786 0.00116 0.00000 0.04696 0.04777 2.06564 A36 2.12116 -0.00074 0.00000 -0.04159 -0.04097 2.08019 A37 1.97946 0.00047 0.00000 0.00380 0.00399 1.98345 A38 1.11829 0.00041 0.00000 0.07547 0.07292 1.19121 D1 -3.12079 -0.00089 0.00000 0.02306 0.02396 -3.09683 D2 -0.36623 0.00093 0.00000 0.05372 0.05362 -0.31261 D3 -2.41302 0.00060 0.00000 0.06889 0.06883 -2.34418 D4 0.64360 0.00012 0.00000 -0.02745 -0.02714 0.61646 D5 -2.88502 0.00195 0.00000 0.00321 0.00252 -2.88250 D6 1.35138 0.00162 0.00000 0.01839 0.01773 1.36911 D7 -1.16509 -0.00253 0.00000 -0.01458 -0.01409 -1.17918 D8 1.58947 -0.00070 0.00000 0.01608 0.01557 1.60504 D9 -0.45731 -0.00104 0.00000 0.03125 0.03078 -0.42653 D10 0.99482 0.00129 0.00000 -0.05242 -0.05240 0.94242 D11 -3.13996 0.00022 0.00000 -0.05561 -0.05604 3.08718 D12 -1.11182 0.00000 0.00000 -0.06577 -0.06510 -1.17691 D13 -3.12868 0.00074 0.00000 -0.06427 -0.06424 3.09027 D14 -0.98028 -0.00032 0.00000 -0.06746 -0.06788 -1.04816 D15 1.04787 -0.00055 0.00000 -0.07761 -0.07694 0.97093 D16 -1.11529 0.00101 0.00000 -0.06192 -0.06195 -1.17724 D17 1.03311 -0.00006 0.00000 -0.06511 -0.06559 0.96752 D18 3.06126 -0.00028 0.00000 -0.07527 -0.07465 2.98661 D19 2.98886 0.00255 0.00000 0.10497 0.10230 3.09116 D20 -0.77780 0.00256 0.00000 0.13056 0.13028 -0.64752 D21 1.08606 0.00240 0.00000 0.10327 0.10142 1.18748 D22 0.23334 0.00060 0.00000 0.07488 0.07325 0.30659 D23 2.74987 0.00060 0.00000 0.10046 0.10122 2.85109 D24 -1.66946 0.00044 0.00000 0.07318 0.07236 -1.59710 D25 2.29465 0.00093 0.00000 0.04629 0.04282 2.33748 D26 -1.47201 0.00093 0.00000 0.07187 0.07080 -1.40121 D27 0.39185 0.00077 0.00000 0.04459 0.04194 0.43379 D28 0.71709 0.00104 0.00000 -0.03153 -0.03153 0.68557 D29 -3.07456 -0.00399 0.00000 -0.06745 -0.06754 3.14109 D30 -1.17501 -0.00142 0.00000 -0.05643 -0.05664 -1.23166 D31 -3.09582 0.00504 0.00000 -0.06076 -0.06049 3.12687 D32 -0.60428 0.00000 0.00000 -0.09668 -0.09650 -0.70079 D33 1.29526 0.00257 0.00000 -0.08567 -0.08561 1.20965 D34 -1.18181 0.00264 0.00000 -0.05546 -0.05532 -1.23713 D35 1.30972 -0.00239 0.00000 -0.09139 -0.09133 1.21839 D36 -3.07392 0.00018 0.00000 -0.08037 -0.08044 3.12883 D37 -2.38463 0.00143 0.00000 0.07335 0.07995 -2.30468 D38 1.33645 0.00157 0.00000 0.06462 0.06785 1.40430 D39 -0.42344 0.00045 0.00000 0.03528 0.04244 -0.38099 D40 -0.83932 0.00023 0.00000 -0.12467 -0.12389 -0.96321 D41 -2.92163 -0.00124 0.00000 -0.17635 -0.17594 -3.09757 D42 1.33657 -0.00107 0.00000 -0.17411 -0.17324 1.16333 D43 -2.94325 -0.00048 0.00000 -0.16102 -0.16104 -3.10429 D44 1.25763 -0.00196 0.00000 -0.21269 -0.21309 1.04454 D45 -0.76736 -0.00179 0.00000 -0.21045 -0.21038 -0.97775 D46 1.33058 -0.00047 0.00000 -0.17069 -0.17041 1.16017 D47 -0.75173 -0.00194 0.00000 -0.22236 -0.22246 -0.97419 D48 -2.77672 -0.00177 0.00000 -0.22013 -0.21975 -2.99647 D49 0.98861 -0.00110 0.00000 -0.15858 -0.15903 0.82958 D50 -0.44377 0.00013 0.00000 0.01920 0.01941 -0.42436 D51 -1.21975 0.00138 0.00000 0.03466 0.03593 -1.18382 D52 1.59408 -0.00113 0.00000 0.01427 0.01451 1.60859 D53 -2.38800 0.00144 0.00000 0.04092 0.04081 -2.34719 D54 3.11921 0.00270 0.00000 0.05638 0.05732 -3.10665 D55 -0.35014 0.00019 0.00000 0.03599 0.03591 -0.31424 D56 1.38322 0.00015 0.00000 -0.00532 -0.00559 1.37762 D57 0.60725 0.00140 0.00000 0.01014 0.01092 0.61817 D58 -2.86211 -0.00111 0.00000 -0.01025 -0.01049 -2.87260 D59 0.38326 -0.00090 0.00000 0.05177 0.04983 0.43309 D60 2.27626 -0.00015 0.00000 0.07000 0.06755 2.34381 D61 -1.48988 0.00158 0.00000 0.08877 0.08867 -1.40121 D62 1.14897 -0.00265 0.00000 0.04760 0.04610 1.19507 D63 3.04197 -0.00189 0.00000 0.06583 0.06383 3.10580 D64 -0.72417 -0.00016 0.00000 0.08461 0.08494 -0.63923 D65 -1.66599 -0.00022 0.00000 0.06848 0.06813 -1.59786 D66 0.22701 0.00054 0.00000 0.08670 0.08586 0.31287 D67 2.74406 0.00227 0.00000 0.10548 0.10697 2.85103 D68 -0.43293 0.00136 0.00000 0.04172 0.04840 -0.38453 D69 -2.32742 0.00009 0.00000 0.01910 0.02646 -2.30096 D70 1.38830 -0.00103 0.00000 0.01982 0.02375 1.41205 Item Value Threshold Converged? Maximum Force 0.011058 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.314725 0.001800 NO RMS Displacement 0.066640 0.001200 NO Predicted change in Energy=-5.045010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218628 -0.231250 0.589113 2 6 0 -0.037134 0.299714 1.103845 3 1 0 -2.157443 0.191410 0.901623 4 1 0 -1.267149 -1.278928 0.358552 5 6 0 1.191769 -0.197166 0.671671 6 1 0 -0.065502 1.276333 1.554198 7 1 0 2.094934 0.256753 1.044677 8 1 0 1.286699 -1.249098 0.475304 9 6 0 -1.165930 0.361322 -1.337793 10 6 0 0.070441 -0.114455 -1.743295 11 1 0 -2.053587 -0.104478 -1.729323 12 1 0 -1.282404 1.408188 -1.128119 13 6 0 1.250300 0.413846 -1.245705 14 1 0 0.110164 -1.094342 -2.186528 15 1 0 2.180079 -0.017270 -1.571099 16 1 0 1.310006 1.468319 -1.048214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393844 0.000000 3 H 1.075954 2.132682 0.000000 4 H 1.073845 2.135535 1.802621 0.000000 5 C 2.412051 1.394227 3.379510 2.704539 0.000000 6 H 2.129294 1.075828 2.445226 3.066412 2.128564 7 H 3.380145 2.133322 4.255284 3.759346 1.077443 8 H 2.706590 2.132233 3.757515 2.556689 1.074305 9 C 2.016652 2.690645 2.454985 2.361833 3.147792 10 C 2.667483 2.879117 3.471687 2.750074 2.663884 11 H 2.467463 3.500900 2.649568 2.521318 4.038032 12 H 2.375018 2.785870 2.523112 3.070996 3.455132 13 C 3.142978 2.681585 4.034006 3.431716 2.013229 14 H 3.196060 3.576541 4.041271 2.899741 3.184980 15 H 4.032805 3.488816 4.997199 4.147134 2.457465 16 H 3.458810 2.794957 4.177986 4.020956 2.397045 6 7 8 9 10 6 H 0.000000 7 H 2.442670 0.000000 8 H 3.061088 1.801393 0.000000 9 C 3.226731 4.039843 3.449081 0.000000 10 C 3.581373 3.465423 2.772883 1.385427 0.000000 11 H 4.079294 5.003579 4.162697 1.076198 2.124098 12 H 2.948399 4.177710 4.028948 1.073991 2.127692 13 C 3.211647 2.446209 2.393445 2.418554 1.385194 14 H 4.432154 4.025601 2.914367 2.113699 1.076203 15 H 4.059990 2.631468 2.550155 3.375432 2.118884 16 H 2.949819 2.542479 3.115446 2.727555 2.127165 11 12 13 14 15 11 H 0.000000 12 H 1.801203 0.000000 13 C 3.379085 2.723441 0.000000 14 H 2.422950 3.053217 2.111797 0.000000 15 H 4.237520 3.770537 1.075282 2.413170 0.000000 16 H 3.775098 2.594338 1.074468 3.050018 1.799280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941458 -1.230977 0.253670 2 6 0 -1.421522 -0.034798 -0.276891 3 1 0 -1.242608 -2.158598 -0.200758 4 1 0 -0.758877 -1.301568 1.309522 5 6 0 -1.001696 1.180305 0.262682 6 1 0 -1.827533 -0.040351 -1.273149 7 1 0 -1.346053 2.095415 -0.189950 8 1 0 -0.852232 1.253375 1.324027 9 6 0 1.010626 -1.185246 -0.250472 10 6 0 1.404826 0.037976 0.266967 11 1 0 1.373084 -2.085253 0.215161 12 1 0 0.847456 -1.279826 -1.307774 13 6 0 0.941752 1.232307 -0.260194 14 1 0 1.803674 0.054887 1.266390 15 1 0 1.255312 2.150613 0.203084 16 1 0 0.792608 1.313898 -1.321127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871239 4.0420839 2.4703740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7854758684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.000552 0.001653 0.032373 Ang= -3.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619030302 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002384674 0.001204941 0.002645606 2 6 -0.001642563 -0.004606635 -0.004980558 3 1 -0.000245189 -0.000351815 -0.000054610 4 1 0.000355981 -0.000482451 0.002427904 5 6 0.000052113 0.003225487 0.001289888 6 1 -0.000208269 -0.000264167 -0.000443533 7 1 -0.000703654 -0.000802743 0.000249060 8 1 -0.000313798 0.000211255 -0.000459536 9 6 -0.000490497 0.003927446 0.000258763 10 6 -0.002253294 -0.003860769 -0.004379110 11 1 -0.000139070 -0.000218716 0.001059756 12 1 0.000339091 0.000461895 -0.001075241 13 6 0.002557003 0.002042654 0.002229557 14 1 -0.000222007 -0.000195219 -0.000064751 15 1 0.000987405 -0.000123640 0.000489321 16 1 -0.000457926 -0.000167523 0.000807484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980558 RMS 0.001818305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004060878 RMS 0.000847384 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08098 0.00351 0.01062 0.01185 0.01387 Eigenvalues --- 0.01616 0.01650 0.01683 0.01869 0.02157 Eigenvalues --- 0.02293 0.02559 0.03212 0.03627 0.03768 Eigenvalues --- 0.04706 0.04985 0.05287 0.05739 0.05881 Eigenvalues --- 0.06014 0.06879 0.07352 0.07640 0.08519 Eigenvalues --- 0.08722 0.10098 0.13028 0.29827 0.33636 Eigenvalues --- 0.35623 0.38825 0.39097 0.39329 0.39660 Eigenvalues --- 0.39831 0.39850 0.40019 0.40322 0.40447 Eigenvalues --- 0.43221 0.48417 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R12 1 0.49461 -0.45547 -0.24525 0.17475 -0.17210 D63 R1 R15 D2 D69 1 0.15009 -0.14710 0.14582 0.13488 -0.13142 RFO step: Lambda0=2.943257448D-05 Lambda=-6.14923937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00995648 RMS(Int)= 0.00010021 Iteration 2 RMS(Cart)= 0.00010590 RMS(Int)= 0.00003532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00406 0.00000 -0.00967 -0.00966 2.62432 R2 2.03326 0.00006 0.00000 -0.00001 -0.00001 2.03325 R3 2.02927 -0.00007 0.00000 0.00061 0.00061 2.02989 R4 3.81092 0.00191 0.00000 0.01063 0.01060 3.82152 R5 2.63471 -0.00226 0.00000 -0.01025 -0.01024 2.62447 R6 2.03302 -0.00042 0.00000 0.00013 0.00013 2.03315 R7 5.44074 -0.00019 0.00000 0.00169 0.00177 5.44251 R8 2.03607 -0.00069 0.00000 -0.00264 -0.00264 2.03343 R9 2.03014 -0.00015 0.00000 -0.00013 -0.00013 2.03001 R10 3.80445 -0.00040 0.00000 0.01498 0.01496 3.81942 R11 4.97275 -0.00038 0.00000 -0.00200 -0.00202 4.97073 R12 2.61808 0.00195 0.00000 0.00785 0.00782 2.62590 R13 2.03372 -0.00018 0.00000 -0.00051 -0.00051 2.03321 R14 2.02955 0.00020 0.00000 0.00037 0.00037 2.02992 R15 2.61764 0.00405 0.00000 0.00856 0.00852 2.62616 R16 2.03373 0.00020 0.00000 -0.00063 -0.00063 2.03310 R17 2.03199 0.00083 0.00000 0.00210 0.00212 2.03411 R18 2.03045 -0.00004 0.00000 -0.00036 -0.00036 2.03008 A1 2.07454 0.00014 0.00000 0.00061 0.00058 2.07513 A2 2.08202 -0.00054 0.00000 -0.00809 -0.00807 2.07395 A3 1.79135 -0.00062 0.00000 -0.01133 -0.01128 1.78007 A4 1.98907 -0.00011 0.00000 -0.00219 -0.00235 1.98672 A5 1.75676 0.00007 0.00000 0.00256 0.00252 1.75928 A6 1.65360 0.00155 0.00000 0.02759 0.02759 1.68119 A7 2.09083 0.00254 0.00000 0.01420 0.01418 2.10501 A8 2.06922 -0.00099 0.00000 -0.00651 -0.00650 2.06272 A9 1.17199 0.00138 0.00000 0.00858 0.00855 1.18054 A10 2.06749 -0.00128 0.00000 -0.00639 -0.00638 2.06111 A11 1.16937 0.00107 0.00000 0.00846 0.00846 1.17782 A12 2.14782 -0.00057 0.00000 -0.00861 -0.00860 2.13922 A13 2.07304 -0.00010 0.00000 0.00109 0.00110 2.07414 A14 2.07545 -0.00007 0.00000 0.00223 0.00216 2.07761 A15 1.78511 -0.00010 0.00000 -0.00762 -0.00760 1.77751 A16 1.98420 0.00005 0.00000 0.00227 0.00228 1.98648 A17 1.74922 0.00009 0.00000 0.00637 0.00636 1.75559 A18 1.69162 0.00023 0.00000 -0.00832 -0.00832 1.68330 A19 1.20159 0.00016 0.00000 -0.00049 -0.00050 1.20108 A20 1.77427 0.00004 0.00000 0.00440 0.00438 1.77865 A21 1.77102 -0.00033 0.00000 -0.01477 -0.01474 1.75628 A22 1.66799 0.00034 0.00000 0.01459 0.01465 1.68265 A23 2.07253 0.00011 0.00000 0.00499 0.00501 2.07754 A24 2.08136 -0.00017 0.00000 -0.00786 -0.00794 2.07342 A25 1.98610 0.00003 0.00000 0.00033 0.00039 1.98648 A26 1.18943 -0.00091 0.00000 -0.00832 -0.00831 1.18112 A27 1.18287 -0.00090 0.00000 -0.00431 -0.00431 1.17856 A28 2.14080 0.00010 0.00000 -0.00290 -0.00287 2.13792 A29 2.12235 -0.00222 0.00000 -0.01823 -0.01825 2.10410 A30 2.05575 0.00115 0.00000 0.00770 0.00769 2.06344 A31 2.05304 0.00086 0.00000 0.00875 0.00876 2.06179 A32 1.77379 0.00002 0.00000 0.00205 0.00205 1.77584 A33 1.76365 -0.00011 0.00000 -0.01086 -0.01083 1.75282 A34 1.69553 -0.00033 0.00000 -0.00925 -0.00926 1.68627 A35 2.06564 0.00047 0.00000 0.01140 0.01140 2.07703 A36 2.08019 -0.00030 0.00000 -0.00410 -0.00416 2.07603 A37 1.98345 0.00007 0.00000 0.00262 0.00252 1.98597 A38 1.19121 -0.00015 0.00000 0.01192 0.01190 1.20311 D1 -3.09683 -0.00036 0.00000 -0.00563 -0.00566 -3.10249 D2 -0.31261 0.00020 0.00000 -0.00300 -0.00299 -0.31560 D3 -2.34418 0.00011 0.00000 0.00223 0.00226 -2.34193 D4 0.61646 0.00066 0.00000 0.01336 0.01332 0.62978 D5 -2.88250 0.00121 0.00000 0.01599 0.01598 -2.86651 D6 1.36911 0.00112 0.00000 0.02122 0.02123 1.39034 D7 -1.17918 -0.00062 0.00000 -0.00979 -0.00983 -1.18901 D8 1.60504 -0.00007 0.00000 -0.00716 -0.00716 1.59788 D9 -0.42653 -0.00016 0.00000 -0.00193 -0.00191 -0.42845 D10 0.94242 0.00022 0.00000 0.00837 0.00835 0.95078 D11 3.08718 0.00023 0.00000 0.00989 0.00987 3.09705 D12 -1.17691 0.00029 0.00000 0.01116 0.01109 -1.16582 D13 3.09027 0.00017 0.00000 0.00583 0.00580 3.09608 D14 -1.04816 0.00018 0.00000 0.00735 0.00733 -1.04083 D15 0.97093 0.00024 0.00000 0.00863 0.00854 0.97948 D16 -1.17724 0.00045 0.00000 0.01088 0.01094 -1.16629 D17 0.96752 0.00046 0.00000 0.01239 0.01247 0.97999 D18 2.98661 0.00052 0.00000 0.01367 0.01368 3.00029 D19 3.09116 0.00101 0.00000 0.01101 0.01106 3.10222 D20 -0.64752 0.00082 0.00000 0.02178 0.02183 -0.62569 D21 1.18748 0.00101 0.00000 0.00781 0.00786 1.19533 D22 0.30659 0.00040 0.00000 0.00842 0.00842 0.31501 D23 2.85109 0.00021 0.00000 0.01919 0.01920 2.87028 D24 -1.59710 0.00039 0.00000 0.00521 0.00522 -1.59188 D25 2.33748 0.00043 0.00000 0.00312 0.00311 2.34059 D26 -1.40121 0.00024 0.00000 0.01389 0.01389 -1.38732 D27 0.43379 0.00042 0.00000 -0.00009 -0.00009 0.43370 D28 0.68557 0.00050 0.00000 0.00811 0.00810 0.69367 D29 3.14109 -0.00090 0.00000 -0.00610 -0.00616 3.13493 D30 -1.23166 -0.00037 0.00000 0.00274 0.00270 -1.22896 D31 3.12687 0.00170 0.00000 0.01092 0.01098 3.13785 D32 -0.70079 0.00029 0.00000 -0.00329 -0.00329 -0.70407 D33 1.20965 0.00082 0.00000 0.00555 0.00557 1.21522 D34 -1.23713 0.00084 0.00000 0.00957 0.00960 -1.22753 D35 1.21839 -0.00057 0.00000 -0.00463 -0.00466 1.21373 D36 3.12883 -0.00003 0.00000 0.00420 0.00420 3.13303 D37 -2.30468 -0.00006 0.00000 0.00573 0.00574 -2.29893 D38 1.40430 0.00015 0.00000 -0.00452 -0.00448 1.39982 D39 -0.38099 -0.00016 0.00000 0.00111 0.00115 -0.37984 D40 -0.96321 0.00030 0.00000 -0.00124 -0.00124 -0.96445 D41 -3.09757 -0.00017 0.00000 -0.01035 -0.01033 -3.10790 D42 1.16333 -0.00012 0.00000 -0.00798 -0.00802 1.15531 D43 -3.10429 0.00041 0.00000 -0.00211 -0.00209 -3.10638 D44 1.04454 -0.00006 0.00000 -0.01122 -0.01118 1.03336 D45 -0.97775 -0.00001 0.00000 -0.00884 -0.00887 -0.98662 D46 1.16017 0.00028 0.00000 -0.00373 -0.00369 1.15648 D47 -0.97419 -0.00019 0.00000 -0.01284 -0.01278 -0.98697 D48 -2.99647 -0.00014 0.00000 -0.01047 -0.01047 -3.00694 D49 0.82958 -0.00007 0.00000 -0.00630 -0.00633 0.82325 D50 -0.42436 0.00038 0.00000 -0.00360 -0.00356 -0.42793 D51 -1.18382 0.00039 0.00000 -0.00776 -0.00776 -1.19158 D52 1.60859 -0.00008 0.00000 -0.01160 -0.01159 1.59700 D53 -2.34719 0.00071 0.00000 0.00934 0.00937 -2.33782 D54 -3.10665 0.00072 0.00000 0.00519 0.00518 -3.10147 D55 -0.31424 0.00025 0.00000 0.00135 0.00135 -0.31289 D56 1.37762 0.00075 0.00000 0.01390 0.01390 1.39153 D57 0.61817 0.00076 0.00000 0.00975 0.00971 0.62788 D58 -2.87260 0.00029 0.00000 0.00591 0.00588 -2.86673 D59 0.43309 -0.00029 0.00000 0.00004 0.00002 0.43310 D60 2.34381 -0.00023 0.00000 -0.00708 -0.00709 2.33672 D61 -1.40121 0.00021 0.00000 0.01135 0.01134 -1.38987 D62 1.19507 -0.00031 0.00000 0.00271 0.00270 1.19777 D63 3.10580 -0.00024 0.00000 -0.00441 -0.00441 3.10139 D64 -0.63923 0.00020 0.00000 0.01402 0.01401 -0.62521 D65 -1.59786 0.00011 0.00000 0.00673 0.00672 -1.59114 D66 0.31287 0.00017 0.00000 -0.00039 -0.00039 0.31248 D67 2.85103 0.00061 0.00000 0.01804 0.01804 2.86907 D68 -0.38453 0.00010 0.00000 0.00539 0.00534 -0.37919 D69 -2.30096 -0.00003 0.00000 0.00532 0.00536 -2.29560 D70 1.41205 -0.00031 0.00000 -0.00966 -0.00972 1.40232 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.049614 0.001800 NO RMS Displacement 0.009966 0.001200 NO Predicted change in Energy=-2.956598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219880 -0.235656 0.590804 2 6 0 -0.038150 0.293013 1.093400 3 1 0 -2.155939 0.190349 0.907001 4 1 0 -1.269850 -1.288703 0.384807 5 6 0 1.191158 -0.198748 0.674153 6 1 0 -0.067570 1.273496 1.535368 7 1 0 2.089164 0.256242 1.054204 8 1 0 1.290215 -1.248471 0.468594 9 6 0 -1.162203 0.366360 -1.338906 10 6 0 0.070850 -0.121123 -1.754638 11 1 0 -2.059281 -0.092080 -1.716678 12 1 0 -1.262787 1.417123 -1.139751 13 6 0 1.249299 0.415811 -1.250419 14 1 0 0.107994 -1.102017 -2.195050 15 1 0 2.189771 -0.005588 -1.561194 16 1 0 1.293826 1.468889 -1.042789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388733 0.000000 3 H 1.075949 2.128454 0.000000 4 H 1.074170 2.126267 1.801509 0.000000 5 C 2.412760 1.388810 3.377672 2.707080 0.000000 6 H 2.120745 1.075895 2.435024 3.055182 2.119809 7 H 3.377348 2.127993 4.248166 3.757383 1.076044 8 H 2.709485 2.128640 3.760105 2.561752 1.074237 9 C 2.022259 2.680483 2.462233 2.392072 3.148025 10 C 2.679590 2.880053 3.484240 2.781716 2.675843 11 H 2.459610 3.482787 2.640606 2.543884 4.036434 12 H 2.393395 2.783940 2.547919 3.105772 3.452988 13 C 3.148231 2.676956 4.037443 3.453324 2.021148 14 H 3.205435 3.575104 4.051953 2.930694 3.197103 15 H 4.038533 3.478458 5.001558 4.171605 2.455874 16 H 3.448596 2.778515 4.163799 4.026758 2.395713 6 7 8 9 10 6 H 0.000000 7 H 2.432658 0.000000 8 H 3.056453 1.801505 0.000000 9 C 3.206645 4.038625 3.448056 0.000000 10 C 3.576068 3.479309 2.774982 1.389566 0.000000 11 H 4.050619 5.000871 4.163145 1.075931 2.130667 12 H 2.933503 4.170931 4.026163 1.074189 2.126705 13 C 3.198496 2.458073 2.393013 2.413632 1.389704 14 H 4.426049 4.040738 2.917892 2.121913 1.075870 15 H 4.039845 2.630397 2.544405 3.379865 2.130867 16 H 2.922066 2.549599 3.109395 2.708382 2.128505 11 12 13 14 15 11 H 0.000000 12 H 1.801372 0.000000 13 C 3.379653 2.706557 0.000000 14 H 2.438420 3.055939 2.121016 0.000000 15 H 4.252775 3.757909 1.076404 2.436745 0.000000 16 H 3.759530 2.558974 1.074275 3.056708 1.801540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980608 -1.205553 0.252920 2 6 0 -1.413365 0.003288 -0.276232 3 1 0 -1.309201 -2.121462 -0.206214 4 1 0 -0.828648 -1.281912 1.313542 5 6 0 -0.974512 1.207191 0.259324 6 1 0 -1.807307 0.007808 -1.277401 7 1 0 -1.298875 2.126679 -0.195869 8 1 0 -0.817420 1.279809 1.319529 9 6 0 0.977219 -1.208972 -0.253471 10 6 0 1.412910 -0.001120 0.277716 11 1 0 1.299171 -2.127508 0.205075 12 1 0 0.826515 -1.283335 -1.314434 13 6 0 0.978820 1.204651 -0.259833 14 1 0 1.805558 0.002128 1.279371 15 1 0 1.302389 2.125253 0.194525 16 1 0 0.825035 1.275632 -1.320672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891860 4.0294866 2.4690126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6951220488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000104 0.001461 0.013824 Ang= -1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312971 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177836 -0.000554657 0.000136251 2 6 -0.000053202 0.000537436 -0.000072390 3 1 -0.000152405 0.000014495 -0.000297665 4 1 -0.000078258 -0.000052252 -0.000129010 5 6 0.000591728 0.000245683 -0.000035302 6 1 -0.000057776 0.000011136 -0.000016850 7 1 0.000147136 -0.000135083 -0.000112837 8 1 -0.000177471 0.000029455 0.000000802 9 6 0.000534221 0.000277131 0.000016773 10 6 0.000011699 0.000112001 0.000091171 11 1 0.000015328 -0.000070730 0.000020283 12 1 -0.000074165 0.000040583 0.000170338 13 6 -0.000010726 -0.000483198 0.000005127 14 1 -0.000077466 -0.000048148 0.000124725 15 1 -0.000304234 0.000141983 -0.000078356 16 1 -0.000136572 -0.000065833 0.000176939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591728 RMS 0.000211576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467600 RMS 0.000108848 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 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07138 0.00491 0.00641 0.00894 0.01460 Eigenvalues --- 0.01491 0.01658 0.01693 0.01899 0.02183 Eigenvalues --- 0.02351 0.02517 0.03164 0.03603 0.03740 Eigenvalues --- 0.04721 0.05063 0.05307 0.05786 0.05959 Eigenvalues --- 0.06023 0.07027 0.07365 0.07676 0.08527 Eigenvalues --- 0.08745 0.10284 0.13208 0.29867 0.33739 Eigenvalues --- 0.35657 0.38850 0.39097 0.39334 0.39665 Eigenvalues --- 0.39836 0.39853 0.40021 0.40325 0.40449 Eigenvalues --- 0.43634 0.48450 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R12 1 0.49531 -0.46212 -0.29769 0.16586 -0.16281 R15 R1 D37 D63 D69 1 0.15455 -0.15212 -0.13050 0.12569 -0.12430 RFO step: Lambda0=2.962057653D-08 Lambda=-2.35445662D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340194 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62432 0.00047 0.00000 0.00166 0.00166 2.62598 R2 2.03325 0.00005 0.00000 0.00000 0.00000 2.03325 R3 2.02989 0.00008 0.00000 0.00025 0.00025 2.03014 R4 3.82152 -0.00022 0.00000 -0.00056 -0.00056 3.82096 R5 2.62447 0.00037 0.00000 0.00103 0.00103 2.62550 R6 2.03315 0.00000 0.00000 -0.00018 -0.00018 2.03297 R7 5.44251 -0.00011 0.00000 0.00198 0.00197 5.44448 R8 2.03343 0.00001 0.00000 0.00015 0.00015 2.03358 R9 2.03001 -0.00005 0.00000 -0.00005 -0.00005 2.02997 R10 3.81942 -0.00012 0.00000 0.00172 0.00172 3.82113 R11 4.97073 -0.00007 0.00000 -0.00656 -0.00656 4.96417 R12 2.62590 -0.00030 0.00000 -0.00090 -0.00089 2.62501 R13 2.03321 0.00001 0.00000 0.00000 0.00000 2.03322 R14 2.02992 0.00008 0.00000 0.00011 0.00011 2.03003 R15 2.62616 -0.00039 0.00000 -0.00181 -0.00181 2.62435 R16 2.03310 -0.00001 0.00000 -0.00010 -0.00010 2.03300 R17 2.03411 -0.00024 0.00000 -0.00124 -0.00124 2.03287 R18 2.03008 -0.00004 0.00000 -0.00025 -0.00025 2.02984 A1 2.07513 0.00013 0.00000 0.00569 0.00567 2.08080 A2 2.07395 0.00009 0.00000 -0.00054 -0.00054 2.07341 A3 1.78007 -0.00016 0.00000 -0.00235 -0.00235 1.77772 A4 1.98672 -0.00008 0.00000 -0.00109 -0.00110 1.98562 A5 1.75928 -0.00011 0.00000 -0.00716 -0.00713 1.75215 A6 1.68119 0.00002 0.00000 0.00212 0.00212 1.68331 A7 2.10501 -0.00011 0.00000 -0.00287 -0.00288 2.10213 A8 2.06272 0.00007 0.00000 0.00079 0.00079 2.06351 A9 1.18054 -0.00005 0.00000 -0.00110 -0.00110 1.17945 A10 2.06111 0.00003 0.00000 0.00208 0.00208 2.06319 A11 1.17782 -0.00002 0.00000 0.00068 0.00069 1.17851 A12 2.13922 -0.00002 0.00000 -0.00193 -0.00193 2.13728 A13 2.07414 0.00018 0.00000 0.00625 0.00625 2.08039 A14 2.07761 -0.00013 0.00000 -0.00286 -0.00287 2.07474 A15 1.77751 -0.00011 0.00000 -0.00097 -0.00098 1.77654 A16 1.98648 -0.00002 0.00000 -0.00034 -0.00035 1.98613 A17 1.75559 0.00004 0.00000 -0.00337 -0.00337 1.75222 A18 1.68330 0.00001 0.00000 -0.00141 -0.00141 1.68188 A19 1.20108 -0.00006 0.00000 0.00404 0.00404 1.20512 A20 1.77865 0.00011 0.00000 0.00007 0.00006 1.77871 A21 1.75628 -0.00013 0.00000 -0.00148 -0.00147 1.75481 A22 1.68265 -0.00005 0.00000 -0.00170 -0.00169 1.68095 A23 2.07754 -0.00012 0.00000 -0.00008 -0.00008 2.07746 A24 2.07342 0.00014 0.00000 0.00138 0.00138 2.07480 A25 1.98648 0.00001 0.00000 0.00042 0.00041 1.98690 A26 1.18112 -0.00002 0.00000 -0.00212 -0.00213 1.17900 A27 1.17856 0.00003 0.00000 -0.00048 -0.00048 1.17808 A28 2.13792 0.00004 0.00000 0.00038 0.00038 2.13830 A29 2.10410 0.00004 0.00000 -0.00232 -0.00233 2.10177 A30 2.06344 0.00000 0.00000 0.00006 0.00006 2.06349 A31 2.06179 -0.00004 0.00000 0.00179 0.00179 2.06358 A32 1.77584 0.00014 0.00000 0.00174 0.00174 1.77758 A33 1.75282 0.00004 0.00000 0.00085 0.00085 1.75367 A34 1.68627 -0.00010 0.00000 -0.00660 -0.00660 1.67967 A35 2.07703 -0.00014 0.00000 -0.00032 -0.00032 2.07671 A36 2.07603 0.00000 0.00000 0.00045 0.00045 2.07649 A37 1.98597 0.00010 0.00000 0.00202 0.00201 1.98799 A38 1.20311 0.00002 0.00000 0.00106 0.00106 1.20417 D1 -3.10249 0.00014 0.00000 0.00237 0.00238 -3.10010 D2 -0.31560 0.00012 0.00000 0.00280 0.00280 -0.31279 D3 -2.34193 0.00018 0.00000 0.00561 0.00562 -2.33631 D4 0.62978 -0.00008 0.00000 -0.00461 -0.00461 0.62517 D5 -2.86651 -0.00010 0.00000 -0.00419 -0.00419 -2.87071 D6 1.39034 -0.00004 0.00000 -0.00138 -0.00138 1.38896 D7 -1.18901 -0.00004 0.00000 -0.00550 -0.00549 -1.19450 D8 1.59788 -0.00006 0.00000 -0.00507 -0.00507 1.59281 D9 -0.42845 0.00000 0.00000 -0.00226 -0.00225 -0.43070 D10 0.95078 0.00014 0.00000 0.00731 0.00731 0.95809 D11 3.09705 0.00001 0.00000 0.00670 0.00670 3.10375 D12 -1.16582 -0.00002 0.00000 0.00638 0.00637 -1.15945 D13 3.09608 0.00018 0.00000 0.00994 0.00995 3.10603 D14 -1.04083 0.00005 0.00000 0.00933 0.00933 -1.03149 D15 0.97948 0.00002 0.00000 0.00900 0.00901 0.98849 D16 -1.16629 0.00008 0.00000 0.00782 0.00782 -1.15847 D17 0.97999 -0.00006 0.00000 0.00721 0.00721 0.98720 D18 3.00029 -0.00008 0.00000 0.00688 0.00689 3.00718 D19 3.10222 -0.00001 0.00000 -0.00070 -0.00071 3.10151 D20 -0.62569 0.00004 0.00000 0.00477 0.00477 -0.62092 D21 1.19533 -0.00006 0.00000 0.00145 0.00144 1.19678 D22 0.31501 0.00000 0.00000 -0.00087 -0.00087 0.31414 D23 2.87028 0.00005 0.00000 0.00460 0.00460 2.87489 D24 -1.59188 -0.00005 0.00000 0.00128 0.00128 -1.59060 D25 2.34059 -0.00003 0.00000 -0.00324 -0.00324 2.33735 D26 -1.38732 0.00001 0.00000 0.00223 0.00223 -1.38509 D27 0.43370 -0.00009 0.00000 -0.00109 -0.00109 0.43261 D28 0.69367 0.00008 0.00000 0.00542 0.00542 0.69909 D29 3.13493 0.00015 0.00000 0.00473 0.00473 3.13967 D30 -1.22896 0.00011 0.00000 0.00655 0.00655 -1.22240 D31 3.13785 -0.00001 0.00000 0.00138 0.00138 3.13923 D32 -0.70407 0.00006 0.00000 0.00069 0.00069 -0.70338 D33 1.21522 0.00002 0.00000 0.00252 0.00251 1.21774 D34 -1.22753 0.00002 0.00000 0.00466 0.00465 -1.22287 D35 1.21373 0.00008 0.00000 0.00397 0.00397 1.21770 D36 3.13303 0.00004 0.00000 0.00579 0.00579 3.13882 D37 -2.29893 0.00007 0.00000 0.00244 0.00245 -2.29648 D38 1.39982 0.00006 0.00000 -0.00180 -0.00180 1.39802 D39 -0.37984 0.00004 0.00000 0.00154 0.00154 -0.37830 D40 -0.96445 0.00006 0.00000 0.00095 0.00095 -0.96350 D41 -3.10790 0.00015 0.00000 0.00037 0.00037 -3.10752 D42 1.15531 0.00007 0.00000 -0.00019 -0.00019 1.15512 D43 -3.10638 -0.00011 0.00000 -0.00422 -0.00422 -3.11060 D44 1.03336 -0.00002 0.00000 -0.00480 -0.00480 1.02856 D45 -0.98662 -0.00011 0.00000 -0.00536 -0.00536 -0.99198 D46 1.15648 -0.00010 0.00000 -0.00277 -0.00277 1.15371 D47 -0.98697 -0.00001 0.00000 -0.00335 -0.00335 -0.99031 D48 -3.00694 -0.00009 0.00000 -0.00391 -0.00391 -3.01085 D49 0.82325 -0.00003 0.00000 -0.00279 -0.00280 0.82045 D50 -0.42793 -0.00016 0.00000 -0.00313 -0.00313 -0.43105 D51 -1.19158 -0.00012 0.00000 -0.00241 -0.00241 -1.19398 D52 1.59700 -0.00012 0.00000 -0.00355 -0.00354 1.59346 D53 -2.33782 -0.00003 0.00000 -0.00134 -0.00134 -2.33916 D54 -3.10147 0.00001 0.00000 -0.00062 -0.00062 -3.10209 D55 -0.31289 0.00001 0.00000 -0.00176 -0.00176 -0.31465 D56 1.39153 -0.00010 0.00000 -0.00462 -0.00462 1.38691 D57 0.62788 -0.00006 0.00000 -0.00390 -0.00390 0.62398 D58 -2.86673 -0.00006 0.00000 -0.00504 -0.00504 -2.87177 D59 0.43310 0.00006 0.00000 -0.00011 -0.00010 0.43300 D60 2.33672 0.00014 0.00000 0.00194 0.00194 2.33866 D61 -1.38987 0.00010 0.00000 0.00655 0.00656 -1.38332 D62 1.19777 0.00000 0.00000 -0.00147 -0.00147 1.19629 D63 3.10139 0.00008 0.00000 0.00058 0.00057 3.10196 D64 -0.62521 0.00004 0.00000 0.00519 0.00519 -0.62003 D65 -1.59114 0.00000 0.00000 0.00001 0.00001 -1.59113 D66 0.31248 0.00008 0.00000 0.00205 0.00205 0.31453 D67 2.86907 0.00003 0.00000 0.00667 0.00667 2.87574 D68 -0.37919 0.00001 0.00000 0.00050 0.00050 -0.37869 D69 -2.29560 -0.00013 0.00000 -0.00204 -0.00203 -2.29763 D70 1.40232 -0.00007 0.00000 -0.00597 -0.00597 1.39636 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.016130 0.001800 NO RMS Displacement 0.003402 0.001200 NO Predicted change in Energy=-1.176844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218721 -0.237789 0.590697 2 6 0 -0.038471 0.296167 1.093609 3 1 0 -2.159301 0.184412 0.898466 4 1 0 -1.263685 -1.291201 0.384716 5 6 0 1.191443 -0.196810 0.675768 6 1 0 -0.070415 1.277944 1.532286 7 1 0 2.093083 0.256151 1.049814 8 1 0 1.286792 -1.246926 0.470592 9 6 0 -1.160413 0.368257 -1.337424 10 6 0 0.070496 -0.121788 -1.754927 11 1 0 -2.059044 -0.087796 -1.714394 12 1 0 -1.258805 1.418494 -1.134131 13 6 0 1.248389 0.414115 -1.250948 14 1 0 0.104984 -1.103090 -2.194520 15 1 0 2.187934 -0.007376 -1.562138 16 1 0 1.292351 1.466133 -1.038560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389611 0.000000 3 H 1.075949 2.132719 0.000000 4 H 1.074303 2.126832 1.800973 0.000000 5 C 2.412013 1.389354 3.379706 2.703711 0.000000 6 H 2.121944 1.075800 2.441513 3.056357 2.121511 7 H 3.379765 2.132379 4.255681 3.755602 1.076122 8 H 2.703771 2.127347 3.755977 2.552306 1.074212 9 C 2.021965 2.678408 2.455765 2.393790 3.146978 10 C 2.679083 2.881096 3.479403 2.779503 2.677765 11 H 2.458065 3.480664 2.628913 2.546967 4.036140 12 H 2.391634 2.776988 2.542696 3.106343 3.447994 13 C 3.146946 2.677101 4.035480 3.448770 2.022055 14 H 3.202869 3.576351 4.043663 2.925935 3.200045 15 H 4.036470 3.478794 4.998981 4.165587 2.457051 16 H 3.444316 2.772373 4.160382 4.020190 2.390498 6 7 8 9 10 6 H 0.000000 7 H 2.440812 0.000000 8 H 3.056824 1.801345 0.000000 9 C 3.201697 4.036918 3.444786 0.000000 10 C 3.575594 3.478543 2.774572 1.389097 0.000000 11 H 4.044851 4.999930 4.160814 1.075932 2.130198 12 H 2.922637 4.166031 4.019909 1.074247 2.127181 13 C 3.198724 2.456006 2.392537 2.410790 1.388747 14 H 4.425966 4.040517 2.918935 2.121486 1.075819 15 H 4.040748 2.626925 2.545689 3.376836 2.129272 16 H 2.915784 2.542937 3.104554 2.703831 2.127817 11 12 13 14 15 11 H 0.000000 12 H 1.801664 0.000000 13 C 3.377249 2.703414 0.000000 14 H 2.438106 3.056588 2.121230 0.000000 15 H 4.250468 3.754505 1.075750 2.437043 0.000000 16 H 3.755436 2.553391 1.074143 3.057285 1.802064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977213 -1.207050 0.255862 2 6 0 -1.413363 -0.000608 -0.278264 3 1 0 -1.295762 -2.128608 -0.199028 4 1 0 -0.824291 -1.278115 1.316848 5 6 0 -0.978583 1.204962 0.258275 6 1 0 -1.804656 0.000405 -1.280379 7 1 0 -1.299455 2.127070 -0.194270 8 1 0 -0.821556 1.274189 1.318690 9 6 0 0.978940 -1.204872 -0.255801 10 6 0 1.413559 0.001756 0.277813 11 1 0 1.302683 -2.124131 0.200030 12 1 0 0.823695 -1.277204 -1.316307 13 6 0 0.976360 1.205915 -0.258355 14 1 0 1.805876 0.003262 1.279547 15 1 0 1.298322 2.126332 0.195970 16 1 0 0.816939 1.276178 -1.318276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925579 4.0295862 2.4709661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7390344077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 -0.000134 -0.001207 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315733 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212198 -0.000196786 -0.000455941 2 6 0.000009404 -0.000108776 -0.000113543 3 1 0.000209233 0.000140966 0.000344079 4 1 -0.000016088 0.000019845 -0.000062802 5 6 -0.000114191 -0.000042258 -0.000138217 6 1 -0.000004858 0.000042216 -0.000020706 7 1 -0.000301567 0.000049443 0.000218617 8 1 -0.000021904 -0.000038082 0.000115420 9 6 -0.000331485 -0.000038546 0.000294187 10 6 -0.000123153 0.000198033 0.000251175 11 1 -0.000043596 0.000022272 -0.000037442 12 1 -0.000007543 -0.000004993 -0.000130999 13 6 0.000297202 -0.000214545 0.000154411 14 1 0.000026312 0.000028511 -0.000028627 15 1 0.000221253 0.000095625 -0.000065546 16 1 -0.000011218 0.000047075 -0.000324064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455941 RMS 0.000168473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292557 RMS 0.000090978 Search for a saddle point. Step number 15 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 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07147 0.00282 0.00628 0.00906 0.01476 Eigenvalues --- 0.01507 0.01653 0.01722 0.01914 0.02237 Eigenvalues --- 0.02363 0.02575 0.03394 0.03639 0.03812 Eigenvalues --- 0.04738 0.05140 0.05323 0.05795 0.06021 Eigenvalues --- 0.06126 0.07317 0.07511 0.07662 0.08555 Eigenvalues --- 0.08816 0.10235 0.13367 0.29896 0.33845 Eigenvalues --- 0.35676 0.38881 0.39097 0.39335 0.39665 Eigenvalues --- 0.39839 0.39860 0.40022 0.40326 0.40449 Eigenvalues --- 0.43894 0.48457 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R12 1 -0.49873 0.45888 0.27083 -0.16660 0.16251 R15 R1 D63 D37 D69 1 -0.15315 0.14990 -0.13027 0.12552 0.12440 RFO step: Lambda0=2.376193506D-07 Lambda=-1.37208531D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260895 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62598 -0.00024 0.00000 -0.00077 -0.00077 2.62521 R2 2.03325 -0.00003 0.00000 0.00002 0.00002 2.03327 R3 2.03014 -0.00001 0.00000 -0.00013 -0.00013 2.03000 R4 3.82096 -0.00010 0.00000 -0.00014 -0.00013 3.82083 R5 2.62550 -0.00029 0.00000 -0.00064 -0.00064 2.62486 R6 2.03297 0.00003 0.00000 0.00010 0.00010 2.03306 R7 5.44448 -0.00015 0.00000 -0.00241 -0.00242 5.44207 R8 2.03358 -0.00014 0.00000 -0.00050 -0.00050 2.03308 R9 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R10 3.82113 0.00004 0.00000 -0.00082 -0.00083 3.82030 R11 4.96417 0.00011 0.00000 0.00703 0.00703 4.97120 R12 2.62501 0.00024 0.00000 0.00051 0.00051 2.62553 R13 2.03322 0.00004 0.00000 0.00003 0.00003 2.03324 R14 2.03003 -0.00003 0.00000 -0.00002 -0.00002 2.03002 R15 2.62435 0.00024 0.00000 0.00105 0.00105 2.62540 R16 2.03300 -0.00001 0.00000 -0.00003 -0.00003 2.03297 R17 2.03287 0.00011 0.00000 0.00055 0.00055 2.03342 R18 2.02984 -0.00002 0.00000 0.00020 0.00020 2.03003 A1 2.08080 -0.00026 0.00000 -0.00331 -0.00331 2.07749 A2 2.07341 0.00007 0.00000 0.00151 0.00151 2.07492 A3 1.77772 0.00011 0.00000 -0.00049 -0.00049 1.77722 A4 1.98562 0.00010 0.00000 0.00133 0.00133 1.98695 A5 1.75215 0.00008 0.00000 0.00348 0.00349 1.75564 A6 1.68331 -0.00003 0.00000 -0.00197 -0.00197 1.68134 A7 2.10213 0.00002 0.00000 0.00077 0.00077 2.10290 A8 2.06351 0.00000 0.00000 -0.00085 -0.00084 2.06267 A9 1.17945 -0.00001 0.00000 -0.00054 -0.00054 1.17891 A10 2.06319 -0.00001 0.00000 0.00006 0.00006 2.06324 A11 1.17851 0.00003 0.00000 0.00069 0.00069 1.17920 A12 2.13728 0.00002 0.00000 0.00039 0.00039 2.13767 A13 2.08039 -0.00016 0.00000 -0.00337 -0.00337 2.07701 A14 2.07474 0.00001 0.00000 -0.00008 -0.00008 2.07466 A15 1.77654 0.00009 0.00000 0.00132 0.00132 1.77786 A16 1.98613 0.00009 0.00000 0.00105 0.00104 1.98718 A17 1.75222 0.00002 0.00000 0.00293 0.00294 1.75515 A18 1.68188 0.00002 0.00000 0.00024 0.00024 1.68212 A19 1.20512 0.00002 0.00000 -0.00357 -0.00358 1.20155 A20 1.77871 -0.00014 0.00000 -0.00198 -0.00198 1.77674 A21 1.75481 0.00006 0.00000 -0.00088 -0.00087 1.75393 A22 1.68095 0.00012 0.00000 0.00194 0.00194 1.68289 A23 2.07746 0.00009 0.00000 0.00159 0.00159 2.07905 A24 2.07480 -0.00007 0.00000 -0.00082 -0.00082 2.07398 A25 1.98690 -0.00003 0.00000 -0.00024 -0.00024 1.98666 A26 1.17900 0.00003 0.00000 0.00018 0.00018 1.17918 A27 1.17808 0.00005 0.00000 0.00132 0.00131 1.17939 A28 2.13830 -0.00005 0.00000 -0.00197 -0.00197 2.13633 A29 2.10177 0.00006 0.00000 0.00069 0.00069 2.10246 A30 2.06349 -0.00001 0.00000 -0.00072 -0.00072 2.06277 A31 2.06358 -0.00005 0.00000 -0.00010 -0.00010 2.06348 A32 1.77758 -0.00014 0.00000 -0.00020 -0.00020 1.77738 A33 1.75367 0.00002 0.00000 -0.00027 -0.00027 1.75340 A34 1.67967 0.00014 0.00000 0.00369 0.00369 1.68335 A35 2.07671 0.00022 0.00000 0.00197 0.00197 2.07868 A36 2.07649 -0.00014 0.00000 -0.00242 -0.00242 2.07407 A37 1.98799 -0.00009 0.00000 -0.00136 -0.00136 1.98663 A38 1.20417 -0.00006 0.00000 -0.00131 -0.00131 1.20286 D1 -3.10010 -0.00015 0.00000 -0.00372 -0.00372 -3.10382 D2 -0.31279 -0.00012 0.00000 -0.00378 -0.00378 -0.31658 D3 -2.33631 -0.00014 0.00000 -0.00418 -0.00418 -2.34049 D4 0.62517 -0.00003 0.00000 -0.00330 -0.00330 0.62187 D5 -2.87071 0.00000 0.00000 -0.00337 -0.00337 -2.87407 D6 1.38896 -0.00002 0.00000 -0.00377 -0.00377 1.38520 D7 -1.19450 -0.00009 0.00000 -0.00118 -0.00118 -1.19567 D8 1.59281 -0.00005 0.00000 -0.00124 -0.00124 1.59157 D9 -0.43070 -0.00008 0.00000 -0.00164 -0.00164 -0.43234 D10 0.95809 0.00001 0.00000 0.00327 0.00327 0.96136 D11 3.10375 0.00008 0.00000 0.00396 0.00397 3.10772 D12 -1.15945 0.00009 0.00000 0.00403 0.00404 -1.15542 D13 3.10603 -0.00020 0.00000 0.00081 0.00080 3.10683 D14 -1.03149 -0.00013 0.00000 0.00150 0.00150 -1.03000 D15 0.98849 -0.00012 0.00000 0.00157 0.00157 0.99005 D16 -1.15847 -0.00008 0.00000 0.00243 0.00242 -1.15604 D17 0.98720 -0.00001 0.00000 0.00312 0.00312 0.99032 D18 3.00718 0.00000 0.00000 0.00319 0.00319 3.01037 D19 3.10151 0.00005 0.00000 0.00099 0.00098 3.10250 D20 -0.62092 -0.00005 0.00000 -0.00313 -0.00313 -0.62406 D21 1.19678 0.00003 0.00000 -0.00206 -0.00206 1.19472 D22 0.31414 0.00001 0.00000 0.00123 0.00123 0.31537 D23 2.87489 -0.00009 0.00000 -0.00289 -0.00289 2.87200 D24 -1.59060 -0.00001 0.00000 -0.00182 -0.00182 -1.59241 D25 2.33735 0.00006 0.00000 0.00194 0.00193 2.33928 D26 -1.38509 -0.00004 0.00000 -0.00219 -0.00219 -1.38727 D27 0.43261 0.00004 0.00000 -0.00111 -0.00111 0.43150 D28 0.69909 0.00001 0.00000 0.00284 0.00284 0.70193 D29 3.13967 0.00002 0.00000 0.00222 0.00222 -3.14130 D30 -1.22240 0.00000 0.00000 0.00320 0.00320 -1.21920 D31 3.13923 0.00002 0.00000 0.00387 0.00387 -3.14008 D32 -0.70338 0.00003 0.00000 0.00325 0.00325 -0.70013 D33 1.21774 0.00001 0.00000 0.00423 0.00423 1.22197 D34 -1.22287 0.00002 0.00000 0.00422 0.00422 -1.21866 D35 1.21770 0.00003 0.00000 0.00360 0.00360 1.22130 D36 3.13882 0.00001 0.00000 0.00458 0.00458 -3.13978 D37 -2.29648 -0.00007 0.00000 -0.00337 -0.00336 -2.29985 D38 1.39802 0.00004 0.00000 0.00082 0.00082 1.39884 D39 -0.37830 -0.00001 0.00000 -0.00117 -0.00118 -0.37947 D40 -0.96350 0.00007 0.00000 0.00432 0.00432 -0.95918 D41 -3.10752 -0.00012 0.00000 0.00236 0.00236 -3.10516 D42 1.15512 -0.00007 0.00000 0.00287 0.00287 1.15800 D43 -3.11060 0.00021 0.00000 0.00642 0.00642 -3.10418 D44 1.02856 0.00001 0.00000 0.00445 0.00445 1.03302 D45 -0.99198 0.00007 0.00000 0.00497 0.00497 -0.98701 D46 1.15371 0.00011 0.00000 0.00465 0.00464 1.15836 D47 -0.99031 -0.00009 0.00000 0.00268 0.00268 -0.98763 D48 -3.01085 -0.00003 0.00000 0.00320 0.00320 -3.00765 D49 0.82045 0.00000 0.00000 0.00261 0.00261 0.82306 D50 -0.43105 0.00004 0.00000 -0.00114 -0.00114 -0.43219 D51 -1.19398 -0.00001 0.00000 -0.00274 -0.00274 -1.19672 D52 1.59346 -0.00001 0.00000 -0.00320 -0.00320 1.59026 D53 -2.33916 0.00002 0.00000 0.00057 0.00057 -2.33859 D54 -3.10209 -0.00002 0.00000 -0.00103 -0.00103 -3.10312 D55 -0.31465 -0.00003 0.00000 -0.00149 -0.00149 -0.31614 D56 1.38691 0.00007 0.00000 -0.00034 -0.00034 1.38657 D57 0.62398 0.00002 0.00000 -0.00195 -0.00195 0.62203 D58 -2.87177 0.00002 0.00000 -0.00240 -0.00240 -2.87417 D59 0.43300 -0.00008 0.00000 -0.00167 -0.00168 0.43132 D60 2.33866 -0.00005 0.00000 -0.00132 -0.00132 2.33734 D61 -1.38332 -0.00011 0.00000 -0.00510 -0.00510 -1.38842 D62 1.19629 -0.00004 0.00000 -0.00052 -0.00052 1.19577 D63 3.10196 -0.00002 0.00000 -0.00016 -0.00017 3.10179 D64 -0.62003 -0.00007 0.00000 -0.00395 -0.00395 -0.62397 D65 -1.59113 -0.00005 0.00000 0.00006 0.00006 -1.59107 D66 0.31453 -0.00002 0.00000 0.00042 0.00042 0.31495 D67 2.87574 -0.00008 0.00000 -0.00337 -0.00337 2.87237 D68 -0.37869 0.00003 0.00000 -0.00039 -0.00039 -0.37907 D69 -2.29763 0.00009 0.00000 -0.00076 -0.00075 -2.29838 D70 1.39636 0.00017 0.00000 0.00326 0.00326 1.39962 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.011560 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-6.746808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218331 -0.239825 0.589591 2 6 0 -0.039134 0.294974 1.092951 3 1 0 -2.157861 0.181118 0.902283 4 1 0 -1.262553 -1.292362 0.379388 5 6 0 1.191620 -0.195396 0.675635 6 1 0 -0.073187 1.276483 1.532195 7 1 0 2.090008 0.260471 1.053201 8 1 0 1.289626 -1.245695 0.472526 9 6 0 -1.160726 0.370208 -1.337219 10 6 0 0.069688 -0.122098 -1.754426 11 1 0 -2.060993 -0.083342 -1.713344 12 1 0 -1.256336 1.420629 -1.133601 13 6 0 1.249365 0.412389 -1.251591 14 1 0 0.102063 -1.104184 -2.192389 15 1 0 2.189206 -0.010040 -1.561617 16 1 0 1.294161 1.465568 -1.044677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389203 0.000000 3 H 1.075959 2.130333 0.000000 4 H 1.074232 2.127336 1.801705 0.000000 5 C 2.411895 1.389018 3.378188 2.704452 0.000000 6 H 2.121096 1.075851 2.437720 3.056553 2.121287 7 H 3.377918 2.129793 4.251290 3.755659 1.075858 8 H 2.704685 2.127015 3.755750 2.554304 1.074238 9 C 2.021894 2.677565 2.458741 2.391912 3.147224 10 C 2.677176 2.879817 3.480233 2.774445 2.677555 11 H 2.457250 3.479415 2.630747 2.545341 4.037235 12 H 2.393313 2.776007 2.548325 3.106363 3.446355 13 C 3.147198 2.677852 4.037555 3.446157 2.021617 14 H 3.198432 3.573659 4.041813 2.917468 3.199780 15 H 4.036311 3.479263 5.000434 4.162510 2.456590 16 H 3.448451 2.778025 4.166164 4.021309 2.393490 6 7 8 9 10 6 H 0.000000 7 H 2.437443 0.000000 8 H 3.056393 1.801758 0.000000 9 C 3.199627 4.036511 3.448266 0.000000 10 C 3.574677 3.480060 2.776695 1.389368 0.000000 11 H 4.041537 5.000279 4.166022 1.075945 2.131429 12 H 2.920117 4.162462 4.021300 1.074238 2.126915 13 C 3.200822 2.458012 2.392372 2.411980 1.389301 14 H 4.423891 4.043274 2.920976 2.121269 1.075804 15 H 4.042924 2.630645 2.544372 3.378903 2.131218 16 H 2.923296 2.546905 3.106908 2.704046 2.126913 11 12 13 14 15 11 H 0.000000 12 H 1.801528 0.000000 13 C 3.378970 2.703518 0.000000 14 H 2.439346 3.056298 2.121650 0.000000 15 H 4.253538 3.755233 1.076041 2.439507 0.000000 16 H 3.755435 2.552442 1.074247 3.056464 1.801598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977089 -1.206212 0.257339 2 6 0 -1.412857 -0.000582 -0.277868 3 1 0 -1.300841 -2.126417 -0.196639 4 1 0 -0.820368 -1.276735 1.317734 5 6 0 -0.978076 1.205683 0.256231 6 1 0 -1.804377 -0.001477 -1.279950 7 1 0 -1.301783 2.124872 -0.199594 8 1 0 -0.823444 1.277567 1.316848 9 6 0 0.978145 -1.205592 -0.257554 10 6 0 1.412711 0.000301 0.278466 11 1 0 1.300463 -2.126566 0.195850 12 1 0 0.823094 -1.275062 -1.318271 13 6 0 0.977468 1.206388 -0.256395 14 1 0 1.802866 -0.000445 1.281029 15 1 0 1.298497 2.126970 0.198944 16 1 0 0.824082 1.277379 -1.317262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913674 4.0309892 2.4711579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7415761432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000143 0.000245 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320736 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034268 0.000018306 -0.000105343 2 6 -0.000247143 0.000005021 -0.000081499 3 1 -0.000011347 0.000018303 -0.000035881 4 1 -0.000026396 -0.000010403 0.000142210 5 6 0.000075578 -0.000003863 -0.000154742 6 1 0.000026559 -0.000025096 0.000047617 7 1 0.000104755 -0.000008042 0.000012797 8 1 0.000042559 0.000011495 0.000054869 9 6 0.000187082 0.000066201 0.000181108 10 6 -0.000160756 0.000047888 0.000057869 11 1 0.000093342 -0.000067492 -0.000109253 12 1 -0.000061872 0.000008428 -0.000037751 13 6 -0.000021198 -0.000037922 0.000175721 14 1 0.000048180 -0.000014340 -0.000041856 15 1 -0.000126571 -0.000001932 -0.000129520 16 1 0.000042961 -0.000006554 0.000023654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247143 RMS 0.000086488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189736 RMS 0.000041359 Search for a saddle point. Step number 16 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 8 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06953 0.00013 0.00884 0.01086 0.01488 Eigenvalues --- 0.01512 0.01666 0.01724 0.01909 0.02246 Eigenvalues --- 0.02377 0.02635 0.03420 0.03641 0.03794 Eigenvalues --- 0.04738 0.05302 0.05385 0.05810 0.06025 Eigenvalues --- 0.06149 0.07353 0.07637 0.07825 0.08576 Eigenvalues --- 0.08935 0.10262 0.13446 0.29949 0.33984 Eigenvalues --- 0.35666 0.38919 0.39100 0.39337 0.39667 Eigenvalues --- 0.39844 0.39871 0.40023 0.40326 0.40450 Eigenvalues --- 0.44141 0.48480 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R12 1 -0.50126 0.45662 0.28261 -0.16249 0.15936 R15 R1 D63 D37 D69 1 -0.15571 0.15174 -0.12649 0.12271 0.12145 RFO step: Lambda0=6.189540898D-08 Lambda=-1.12384606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02114151 RMS(Int)= 0.00035072 Iteration 2 RMS(Cart)= 0.00030778 RMS(Int)= 0.00014873 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 -0.00003 0.00000 0.00022 0.00030 2.62551 R2 2.03327 0.00001 0.00000 -0.00006 -0.00006 2.03321 R3 2.03000 -0.00002 0.00000 0.00005 0.00005 2.03005 R4 3.82083 -0.00002 0.00000 -0.01169 -0.01151 3.80931 R5 2.62486 0.00019 0.00000 0.00444 0.00454 2.62940 R6 2.03306 0.00000 0.00000 -0.00020 -0.00020 2.03286 R7 5.44207 -0.00005 0.00000 -0.01396 -0.01420 5.42787 R8 2.03308 0.00007 0.00000 0.00130 0.00134 2.03442 R9 2.03002 -0.00002 0.00000 0.00008 0.00008 2.03010 R10 3.82030 -0.00006 0.00000 -0.00772 -0.00813 3.81217 R11 4.97120 0.00001 0.00000 0.02778 0.02797 4.99917 R12 2.62553 -0.00017 0.00000 -0.00251 -0.00242 2.62311 R13 2.03324 -0.00001 0.00000 0.00012 0.00012 2.03336 R14 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03001 R15 2.62540 -0.00007 0.00000 -0.00056 -0.00047 2.62493 R16 2.03297 0.00003 0.00000 0.00059 0.00059 2.03357 R17 2.03342 -0.00007 0.00000 -0.00143 -0.00134 2.03208 R18 2.03003 0.00000 0.00000 -0.00003 -0.00003 2.03000 A1 2.07749 0.00004 0.00000 0.00305 0.00306 2.08055 A2 2.07492 -0.00004 0.00000 -0.00957 -0.00948 2.06544 A3 1.77722 -0.00003 0.00000 -0.01119 -0.01144 1.76579 A4 1.98695 -0.00001 0.00000 -0.00068 -0.00082 1.98613 A5 1.75564 0.00000 0.00000 0.00270 0.00289 1.75853 A6 1.68134 0.00007 0.00000 0.02231 0.02230 1.70364 A7 2.10290 -0.00002 0.00000 0.00137 0.00114 2.10404 A8 2.06267 0.00002 0.00000 -0.00138 -0.00133 2.06134 A9 1.17891 0.00000 0.00000 -0.00440 -0.00447 1.17444 A10 2.06324 0.00000 0.00000 -0.00089 -0.00077 2.06247 A11 1.17920 -0.00001 0.00000 0.00800 0.00784 1.18704 A12 2.13767 -0.00001 0.00000 -0.00665 -0.00669 2.13098 A13 2.07701 0.00007 0.00000 0.00082 0.00088 2.07789 A14 2.07466 -0.00002 0.00000 0.00328 0.00338 2.07803 A15 1.77786 -0.00004 0.00000 0.00566 0.00552 1.78338 A16 1.98718 -0.00005 0.00000 -0.00389 -0.00391 1.98327 A17 1.75515 0.00000 0.00000 -0.00687 -0.00682 1.74834 A18 1.68212 0.00003 0.00000 0.00038 0.00020 1.68232 A19 1.20155 -0.00002 0.00000 -0.00967 -0.00985 1.19170 A20 1.77674 0.00005 0.00000 -0.00615 -0.00646 1.77028 A21 1.75393 0.00004 0.00000 0.01251 0.01268 1.76661 A22 1.68289 -0.00001 0.00000 0.01071 0.01076 1.69365 A23 2.07905 -0.00011 0.00000 -0.00810 -0.00806 2.07099 A24 2.07398 0.00005 0.00000 -0.00172 -0.00168 2.07231 A25 1.98666 0.00003 0.00000 0.00089 0.00071 1.98737 A26 1.17918 -0.00001 0.00000 -0.00733 -0.00738 1.17180 A27 1.17939 0.00002 0.00000 0.00752 0.00738 1.18677 A28 2.13633 0.00003 0.00000 -0.00107 -0.00114 2.13519 A29 2.10246 0.00002 0.00000 0.00323 0.00302 2.10548 A30 2.06277 0.00002 0.00000 -0.00218 -0.00212 2.06065 A31 2.06348 -0.00003 0.00000 -0.00229 -0.00220 2.06128 A32 1.77738 0.00003 0.00000 0.00832 0.00820 1.78558 A33 1.75340 0.00004 0.00000 0.00826 0.00837 1.76177 A34 1.68335 -0.00001 0.00000 -0.00602 -0.00617 1.67718 A35 2.07868 -0.00009 0.00000 -0.01274 -0.01274 2.06594 A36 2.07407 0.00004 0.00000 0.00679 0.00686 2.08093 A37 1.98663 0.00002 0.00000 0.00012 0.00013 1.98676 A38 1.20286 -0.00002 0.00000 -0.02106 -0.02130 1.18156 D1 -3.10382 0.00002 0.00000 -0.01700 -0.01686 -3.12068 D2 -0.31658 0.00002 0.00000 -0.02000 -0.02001 -0.33658 D3 -2.34049 0.00003 0.00000 -0.01087 -0.01081 -2.35130 D4 0.62187 0.00006 0.00000 -0.00352 -0.00344 0.61842 D5 -2.87407 0.00006 0.00000 -0.00652 -0.00660 -2.88067 D6 1.38520 0.00007 0.00000 0.00261 0.00261 1.38780 D7 -1.19567 0.00001 0.00000 -0.01984 -0.01964 -1.21531 D8 1.59157 0.00001 0.00000 -0.02284 -0.02279 1.56878 D9 -0.43234 0.00003 0.00000 -0.01372 -0.01359 -0.44593 D10 0.96136 0.00001 0.00000 0.03583 0.03581 0.99717 D11 3.10772 -0.00008 0.00000 0.02949 0.02942 3.13714 D12 -1.15542 -0.00005 0.00000 0.03588 0.03591 -1.11950 D13 3.10683 0.00004 0.00000 0.03612 0.03610 -3.14026 D14 -1.03000 -0.00005 0.00000 0.02979 0.02971 -1.00029 D15 0.99005 -0.00002 0.00000 0.03618 0.03620 1.02626 D16 -1.15604 0.00005 0.00000 0.04182 0.04190 -1.11414 D17 0.99032 -0.00004 0.00000 0.03549 0.03551 1.02583 D18 3.01037 -0.00001 0.00000 0.04188 0.04200 3.05237 D19 3.10250 0.00000 0.00000 -0.01707 -0.01733 3.08517 D20 -0.62406 0.00000 0.00000 -0.01794 -0.01797 -0.64202 D21 1.19472 0.00001 0.00000 -0.01280 -0.01305 1.18167 D22 0.31537 0.00000 0.00000 -0.01397 -0.01407 0.30130 D23 2.87200 0.00000 0.00000 -0.01484 -0.01470 2.85729 D24 -1.59241 0.00000 0.00000 -0.00970 -0.00978 -1.60220 D25 2.33928 -0.00001 0.00000 -0.01830 -0.01850 2.32078 D26 -1.38727 -0.00002 0.00000 -0.01916 -0.01914 -1.40641 D27 0.43150 -0.00001 0.00000 -0.01402 -0.01422 0.41728 D28 0.70193 0.00001 0.00000 0.02790 0.02804 0.72997 D29 -3.14130 0.00003 0.00000 0.03272 0.03274 -3.10855 D30 -1.21920 0.00000 0.00000 0.03414 0.03421 -1.18499 D31 -3.14008 -0.00001 0.00000 0.02597 0.02601 -3.11407 D32 -0.70013 0.00001 0.00000 0.03079 0.03071 -0.66941 D33 1.22197 -0.00002 0.00000 0.03221 0.03218 1.25415 D34 -1.21866 -0.00002 0.00000 0.03049 0.03054 -1.18811 D35 1.22130 0.00000 0.00000 0.03532 0.03524 1.25655 D36 -3.13978 -0.00003 0.00000 0.03673 0.03671 -3.10308 D37 -2.29985 0.00003 0.00000 -0.01221 -0.01165 -2.31150 D38 1.39884 0.00003 0.00000 -0.01360 -0.01329 1.38555 D39 -0.37947 0.00001 0.00000 -0.00955 -0.00910 -0.38857 D40 -0.95918 0.00001 0.00000 0.03958 0.03958 -0.91960 D41 -3.10516 0.00008 0.00000 0.04735 0.04729 -3.05788 D42 1.15800 0.00005 0.00000 0.04701 0.04699 1.20499 D43 -3.10418 -0.00006 0.00000 0.03921 0.03920 -3.06498 D44 1.03302 0.00001 0.00000 0.04698 0.04691 1.07993 D45 -0.98701 -0.00001 0.00000 0.04664 0.04661 -0.94039 D46 1.15836 -0.00002 0.00000 0.04462 0.04465 1.20301 D47 -0.98763 0.00005 0.00000 0.05239 0.05236 -0.93527 D48 -3.00765 0.00003 0.00000 0.05205 0.05206 -2.95559 D49 0.82306 0.00000 0.00000 0.03454 0.03435 0.85740 D50 -0.43219 -0.00001 0.00000 -0.01524 -0.01514 -0.44733 D51 -1.19672 0.00000 0.00000 -0.01455 -0.01439 -1.21111 D52 1.59026 0.00001 0.00000 -0.01893 -0.01891 1.57135 D53 -2.33859 -0.00004 0.00000 -0.02303 -0.02297 -2.36156 D54 -3.10312 -0.00004 0.00000 -0.02235 -0.02221 -3.12533 D55 -0.31614 -0.00002 0.00000 -0.02672 -0.02674 -0.34288 D56 1.38657 0.00002 0.00000 -0.00686 -0.00688 1.37968 D57 0.62203 0.00003 0.00000 -0.00618 -0.00613 0.61591 D58 -2.87417 0.00004 0.00000 -0.01055 -0.01065 -2.88482 D59 0.43132 0.00004 0.00000 -0.01279 -0.01303 0.41830 D60 2.33734 0.00006 0.00000 -0.00252 -0.00283 2.33452 D61 -1.38842 0.00002 0.00000 -0.01319 -0.01325 -1.40167 D62 1.19577 0.00002 0.00000 -0.01935 -0.01958 1.17619 D63 3.10179 0.00004 0.00000 -0.00908 -0.00938 3.09241 D64 -0.62397 0.00000 0.00000 -0.01974 -0.01981 -0.64378 D65 -1.59107 -0.00001 0.00000 -0.01499 -0.01507 -1.60614 D66 0.31495 0.00002 0.00000 -0.00472 -0.00487 0.31008 D67 2.87237 -0.00002 0.00000 -0.01539 -0.01530 2.85707 D68 -0.37907 -0.00002 0.00000 -0.01294 -0.01269 -0.39176 D69 -2.29838 -0.00004 0.00000 -0.02338 -0.02294 -2.32132 D70 1.39962 -0.00001 0.00000 -0.01564 -0.01551 1.38410 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.082716 0.001800 NO RMS Displacement 0.021169 0.001200 NO Predicted change in Energy=-6.075298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219045 -0.258103 0.581724 2 6 0 -0.049815 0.294521 1.089496 3 1 0 -2.167820 0.138036 0.898768 4 1 0 -1.236835 -1.311999 0.374314 5 6 0 1.192587 -0.179473 0.679843 6 1 0 -0.100559 1.277790 1.522895 7 1 0 2.082850 0.300724 1.048407 8 1 0 1.315169 -1.230684 0.495433 9 6 0 -1.160075 0.388621 -1.326606 10 6 0 0.060820 -0.117480 -1.750953 11 1 0 -2.063047 -0.042871 -1.721887 12 1 0 -1.237580 1.438401 -1.112290 13 6 0 1.251519 0.395873 -1.252789 14 1 0 0.076664 -1.099870 -2.189914 15 1 0 2.174831 -0.053812 -1.571562 16 1 0 1.326955 1.449223 -1.055973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389362 0.000000 3 H 1.075926 2.132325 0.000000 4 H 1.074258 2.121652 1.801217 0.000000 5 C 2.414907 1.391420 3.382465 2.697787 0.000000 6 H 2.120325 1.075745 2.441749 3.052436 2.122870 7 H 3.381211 2.133069 4.256413 3.751744 1.076567 8 H 2.715805 2.131277 3.763945 2.556170 1.074280 9 C 2.015801 2.660655 2.455735 2.406477 3.143817 10 C 2.664435 2.872305 3.471764 2.761801 2.682071 11 H 2.462780 3.474308 2.628980 2.585995 4.047977 12 H 2.397531 2.750838 2.569174 3.126451 3.425634 13 C 3.145919 2.681425 4.048154 3.428731 2.017315 14 H 3.173234 3.565790 4.013736 2.888866 3.213708 15 H 4.024521 3.485916 4.999795 4.124189 2.459556 16 H 3.475505 2.798548 4.213511 4.030272 2.384064 6 7 8 9 10 6 H 0.000000 7 H 2.438662 0.000000 8 H 3.058170 1.800091 0.000000 9 C 3.167468 4.020569 3.474019 0.000000 10 C 3.562429 3.478493 2.803367 1.388089 0.000000 11 H 4.015484 4.998104 4.211858 1.076007 2.125376 12 H 2.874510 4.121671 4.028066 1.074234 2.124735 13 C 3.210967 2.448605 2.388728 2.412734 1.389051 14 H 4.412440 4.058715 2.960084 2.119063 1.076117 15 H 4.065246 2.645447 2.529133 3.373032 2.122563 16 H 2.952583 2.513731 3.096596 2.717248 2.130881 11 12 13 14 15 11 H 0.000000 12 H 1.801991 0.000000 13 C 3.376225 2.702261 0.000000 14 H 2.432007 3.054723 2.120315 0.000000 15 H 4.240557 3.752622 1.075331 2.424645 0.000000 16 H 3.763230 2.565176 1.074232 3.057274 1.801066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989729 -1.189590 0.274798 2 6 0 -1.408565 0.013509 -0.279688 3 1 0 -1.333792 -2.113869 -0.155256 4 1 0 -0.837732 -1.235934 1.337238 5 6 0 -0.961224 1.224876 0.238505 6 1 0 -1.793056 0.001896 -1.284307 7 1 0 -1.259075 2.141002 -0.242116 8 1 0 -0.824909 1.319931 1.299853 9 6 0 0.949748 -1.218323 -0.273889 10 6 0 1.409009 -0.029734 0.276681 11 1 0 1.276096 -2.147693 0.159190 12 1 0 0.785818 -1.266846 -1.334432 13 6 0 0.998834 1.193640 -0.237688 14 1 0 1.797323 -0.053242 1.280019 15 1 0 1.340588 2.091496 0.245422 16 1 0 0.860300 1.296988 -1.297924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866610 4.0469970 2.4762915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8621248029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000060 0.000503 0.008101 Ang= 0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619148142 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624330 0.000050996 0.000499674 2 6 0.002462244 0.000059917 0.000685971 3 1 0.000136701 0.000461869 -0.000179178 4 1 -0.000699460 0.000055077 -0.001173936 5 6 -0.001203731 0.000416342 0.000438709 6 1 0.000140488 0.000107824 0.000081633 7 1 -0.000618906 -0.000223976 0.000536623 8 1 -0.000579614 -0.000094930 -0.000171165 9 6 -0.001055688 -0.000616106 -0.000898474 10 6 0.001413766 -0.000504674 -0.000289238 11 1 -0.000533200 -0.000145714 0.000997372 12 1 -0.000381032 -0.000082326 0.000344246 13 6 -0.000281315 -0.000006513 -0.000926431 14 1 0.000032739 0.000288017 -0.000256064 15 1 0.001072131 0.000210391 0.000483484 16 1 -0.000529452 0.000023807 -0.000173225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462244 RMS 0.000666086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979324 RMS 0.000362655 Search for a saddle point. Step number 17 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 8 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06969 0.00263 0.00906 0.01009 0.01506 Eigenvalues --- 0.01531 0.01662 0.01739 0.01907 0.02253 Eigenvalues --- 0.02338 0.02675 0.03410 0.03614 0.03807 Eigenvalues --- 0.04721 0.05318 0.05685 0.05962 0.06033 Eigenvalues --- 0.06180 0.07360 0.07625 0.07930 0.08602 Eigenvalues --- 0.08932 0.10282 0.13364 0.30064 0.34058 Eigenvalues --- 0.35587 0.38932 0.39100 0.39339 0.39668 Eigenvalues --- 0.39845 0.39876 0.40024 0.40328 0.40452 Eigenvalues --- 0.44250 0.48462 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R15 1 0.50164 -0.45501 -0.28742 0.16127 0.15696 R12 R1 D63 D19 D69 1 -0.15605 -0.15043 0.12394 0.11935 -0.11788 RFO step: Lambda0=1.172793841D-05 Lambda=-3.43727056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02033288 RMS(Int)= 0.00031316 Iteration 2 RMS(Cart)= 0.00027782 RMS(Int)= 0.00012994 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 0.00032 0.00000 -0.00027 -0.00019 2.62533 R2 2.03321 0.00000 0.00000 0.00009 0.00009 2.03329 R3 2.03005 0.00018 0.00000 -0.00006 -0.00006 2.03000 R4 3.80931 -0.00063 0.00000 0.00977 0.00992 3.81923 R5 2.62940 -0.00198 0.00000 -0.00410 -0.00401 2.62539 R6 2.03286 0.00012 0.00000 0.00019 0.00019 2.03306 R7 5.42787 0.00046 0.00000 0.01338 0.01316 5.44103 R8 2.03442 -0.00045 0.00000 -0.00110 -0.00107 2.03335 R9 2.03010 0.00006 0.00000 -0.00006 -0.00006 2.03003 R10 3.81217 0.00044 0.00000 0.00747 0.00712 3.81929 R11 4.99917 0.00027 0.00000 -0.02266 -0.02249 4.97669 R12 2.62311 0.00129 0.00000 0.00204 0.00214 2.62525 R13 2.03336 0.00014 0.00000 -0.00007 -0.00007 2.03329 R14 2.03001 0.00002 0.00000 -0.00002 -0.00002 2.02999 R15 2.62493 0.00028 0.00000 0.00027 0.00035 2.62528 R16 2.03357 -0.00016 0.00000 -0.00049 -0.00049 2.03308 R17 2.03208 0.00052 0.00000 0.00113 0.00120 2.03329 R18 2.03000 -0.00005 0.00000 0.00002 0.00002 2.03002 A1 2.08055 -0.00024 0.00000 -0.00303 -0.00301 2.07754 A2 2.06544 0.00056 0.00000 0.00879 0.00888 2.07431 A3 1.76579 0.00052 0.00000 0.01134 0.01110 1.77689 A4 1.98613 -0.00001 0.00000 0.00053 0.00040 1.98653 A5 1.75853 -0.00038 0.00000 -0.00316 -0.00297 1.75556 A6 1.70364 -0.00072 0.00000 -0.02007 -0.02009 1.68355 A7 2.10404 -0.00004 0.00000 -0.00033 -0.00054 2.10351 A8 2.06134 -0.00005 0.00000 0.00117 0.00122 2.06256 A9 1.17444 -0.00023 0.00000 0.00457 0.00450 1.17894 A10 2.06247 0.00008 0.00000 0.00017 0.00027 2.06275 A11 1.18704 0.00004 0.00000 -0.00719 -0.00733 1.17972 A12 2.13098 0.00020 0.00000 0.00648 0.00644 2.13741 A13 2.07789 -0.00063 0.00000 -0.00110 -0.00105 2.07685 A14 2.07803 0.00014 0.00000 -0.00312 -0.00303 2.07500 A15 1.78338 0.00033 0.00000 -0.00520 -0.00533 1.77805 A16 1.98327 0.00034 0.00000 0.00316 0.00313 1.98640 A17 1.74834 0.00018 0.00000 0.00672 0.00676 1.75510 A18 1.68232 -0.00022 0.00000 0.00088 0.00073 1.68306 A19 1.19170 0.00009 0.00000 0.00874 0.00859 1.20029 A20 1.77028 -0.00025 0.00000 0.00712 0.00684 1.77712 A21 1.76661 -0.00038 0.00000 -0.01099 -0.01083 1.75579 A22 1.69365 -0.00016 0.00000 -0.01062 -0.01058 1.68307 A23 2.07099 0.00075 0.00000 0.00610 0.00613 2.07712 A24 2.07231 -0.00006 0.00000 0.00225 0.00230 2.07461 A25 1.98737 -0.00025 0.00000 -0.00055 -0.00070 1.98667 A26 1.17180 0.00006 0.00000 0.00705 0.00699 1.17879 A27 1.18677 -0.00029 0.00000 -0.00697 -0.00708 1.17969 A28 2.13519 0.00000 0.00000 0.00227 0.00221 2.13739 A29 2.10548 -0.00022 0.00000 -0.00197 -0.00216 2.10332 A30 2.06065 -0.00009 0.00000 0.00190 0.00196 2.06261 A31 2.06128 0.00026 0.00000 0.00148 0.00156 2.06285 A32 1.78558 -0.00015 0.00000 -0.00734 -0.00745 1.77813 A33 1.76177 -0.00018 0.00000 -0.00635 -0.00626 1.75550 A34 1.67718 0.00001 0.00000 0.00569 0.00557 1.68275 A35 2.06594 0.00052 0.00000 0.01038 0.01040 2.07634 A36 2.08093 -0.00022 0.00000 -0.00581 -0.00575 2.07517 A37 1.98676 -0.00013 0.00000 -0.00012 -0.00011 1.98665 A38 1.18156 0.00008 0.00000 0.01863 0.01842 1.19998 D1 -3.12068 0.00018 0.00000 0.01675 0.01687 -3.10380 D2 -0.33658 0.00015 0.00000 0.01994 0.01993 -0.31665 D3 -2.35130 0.00001 0.00000 0.01092 0.01099 -2.34030 D4 0.61842 -0.00037 0.00000 0.00532 0.00538 0.62381 D5 -2.88067 -0.00040 0.00000 0.00851 0.00844 -2.87223 D6 1.38780 -0.00055 0.00000 -0.00051 -0.00050 1.38731 D7 -1.21531 -0.00003 0.00000 0.01918 0.01936 -1.19596 D8 1.56878 -0.00006 0.00000 0.02237 0.02242 1.59120 D9 -0.44593 -0.00020 0.00000 0.01335 0.01348 -0.43246 D10 0.99717 -0.00019 0.00000 -0.03543 -0.03545 0.96172 D11 3.13714 0.00039 0.00000 -0.03026 -0.03032 3.10681 D12 -1.11950 -0.00001 0.00000 -0.03639 -0.03637 -1.15587 D13 -3.14026 -0.00040 0.00000 -0.03581 -0.03583 3.10710 D14 -1.00029 0.00018 0.00000 -0.03064 -0.03071 -1.03099 D15 1.02626 -0.00022 0.00000 -0.03678 -0.03675 0.98951 D16 -1.11414 -0.00071 0.00000 -0.04158 -0.04151 -1.15565 D17 1.02583 -0.00013 0.00000 -0.03641 -0.03638 0.98944 D18 3.05237 -0.00053 0.00000 -0.04255 -0.04243 3.00995 D19 3.08517 0.00000 0.00000 0.01665 0.01642 3.10159 D20 -0.64202 -0.00017 0.00000 0.01573 0.01571 -0.62632 D21 1.18167 -0.00017 0.00000 0.01237 0.01215 1.19382 D22 0.30130 0.00006 0.00000 0.01326 0.01318 0.31447 D23 2.85729 -0.00012 0.00000 0.01234 0.01246 2.86975 D24 -1.60220 -0.00012 0.00000 0.00898 0.00890 -1.59330 D25 2.32078 0.00029 0.00000 0.01780 0.01762 2.33840 D26 -1.40641 0.00012 0.00000 0.01688 0.01690 -1.38951 D27 0.41728 0.00012 0.00000 0.01352 0.01335 0.43063 D28 0.72997 -0.00032 0.00000 -0.02806 -0.02791 0.70207 D29 -3.10855 -0.00040 0.00000 -0.03119 -0.03116 -3.13971 D30 -1.18499 -0.00024 0.00000 -0.03352 -0.03345 -1.21844 D31 -3.11407 -0.00017 0.00000 -0.02559 -0.02554 -3.13961 D32 -0.66941 -0.00025 0.00000 -0.02872 -0.02879 -0.69821 D33 1.25415 -0.00009 0.00000 -0.03105 -0.03109 1.22306 D34 -1.18811 -0.00009 0.00000 -0.03040 -0.03034 -1.21845 D35 1.25655 -0.00017 0.00000 -0.03353 -0.03359 1.22295 D36 -3.10308 -0.00002 0.00000 -0.03586 -0.03589 -3.13896 D37 -2.31150 -0.00030 0.00000 0.01053 0.01100 -2.30049 D38 1.38555 -0.00010 0.00000 0.01332 0.01358 1.39913 D39 -0.38857 -0.00003 0.00000 0.00822 0.00858 -0.37999 D40 -0.91960 -0.00029 0.00000 -0.03721 -0.03720 -0.95680 D41 -3.05788 -0.00073 0.00000 -0.04338 -0.04342 -3.10130 D42 1.20499 -0.00056 0.00000 -0.04343 -0.04344 1.16155 D43 -3.06498 0.00020 0.00000 -0.03669 -0.03669 -3.10167 D44 1.07993 -0.00023 0.00000 -0.04286 -0.04291 1.03702 D45 -0.94039 -0.00006 0.00000 -0.04290 -0.04293 -0.98332 D46 1.20301 -0.00013 0.00000 -0.04160 -0.04157 1.16144 D47 -0.93527 -0.00057 0.00000 -0.04776 -0.04779 -0.98306 D48 -2.95559 -0.00039 0.00000 -0.04781 -0.04780 -3.00340 D49 0.85740 -0.00015 0.00000 -0.03180 -0.03194 0.82547 D50 -0.44733 0.00010 0.00000 0.01471 0.01481 -0.43252 D51 -1.21111 0.00025 0.00000 0.01494 0.01510 -1.19601 D52 1.57135 0.00015 0.00000 0.01967 0.01969 1.59104 D53 -2.36156 0.00042 0.00000 0.02087 0.02093 -2.34063 D54 -3.12533 0.00057 0.00000 0.02110 0.02121 -3.10412 D55 -0.34288 0.00047 0.00000 0.02583 0.02581 -0.31707 D56 1.37968 -0.00027 0.00000 0.00724 0.00723 1.38691 D57 0.61591 -0.00012 0.00000 0.00747 0.00751 0.62342 D58 -2.88482 -0.00022 0.00000 0.01220 0.01211 -2.87271 D59 0.41830 -0.00025 0.00000 0.01257 0.01236 0.43066 D60 2.33452 -0.00035 0.00000 0.00450 0.00425 2.33876 D61 -1.40167 -0.00009 0.00000 0.01250 0.01245 -1.38923 D62 1.17619 -0.00026 0.00000 0.01782 0.01761 1.19380 D63 3.09241 -0.00036 0.00000 0.00976 0.00949 3.10190 D64 -0.64378 -0.00010 0.00000 0.01775 0.01769 -0.62609 D65 -1.60614 -0.00009 0.00000 0.01301 0.01294 -1.59321 D66 0.31008 -0.00019 0.00000 0.00494 0.00482 0.31490 D67 2.85707 0.00007 0.00000 0.01294 0.01302 2.87009 D68 -0.39176 0.00019 0.00000 0.01147 0.01168 -0.38008 D69 -2.32132 0.00028 0.00000 0.02021 0.02057 -2.30075 D70 1.38410 0.00008 0.00000 0.01475 0.01486 1.39897 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.079831 0.001800 NO RMS Displacement 0.020308 0.001200 NO Predicted change in Energy=-1.745520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218718 -0.240304 0.589213 2 6 0 -0.039645 0.294750 1.092754 3 1 0 -2.158422 0.180280 0.901918 4 1 0 -1.262599 -1.293184 0.380681 5 6 0 1.191905 -0.194720 0.675802 6 1 0 -0.074096 1.276194 1.532104 7 1 0 2.089802 0.262458 1.053354 8 1 0 1.291686 -1.245202 0.474456 9 6 0 -1.160916 0.370682 -1.336405 10 6 0 0.069308 -0.121153 -1.754235 11 1 0 -2.060123 -0.082939 -1.715046 12 1 0 -1.257361 1.420933 -1.132379 13 6 0 1.249624 0.411662 -1.251304 14 1 0 0.101374 -1.102659 -2.193654 15 1 0 2.187675 -0.012619 -1.563960 16 1 0 1.297124 1.464718 -1.044394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389262 0.000000 3 H 1.075973 2.130431 0.000000 4 H 1.074229 2.127016 1.801466 0.000000 5 C 2.412609 1.389298 3.378823 2.705238 0.000000 6 H 2.121077 1.075847 2.437740 3.056144 2.121226 7 H 3.378536 2.130057 4.251716 3.756475 1.076000 8 H 2.706496 2.127484 3.757388 2.556456 1.074248 9 C 2.021051 2.676532 2.457918 2.393152 3.147130 10 C 2.676743 2.879269 3.479768 2.775878 2.677819 11 H 2.458116 3.479759 2.632004 2.548099 4.037863 12 H 2.392713 2.775308 2.547448 3.107379 3.446557 13 C 3.147264 2.677777 4.037905 3.446903 2.021081 14 H 3.198538 3.573950 4.041680 2.919576 3.201155 15 H 4.036274 3.480454 5.000632 4.162435 2.457896 16 H 3.450396 2.779060 4.168777 4.023561 2.392463 6 7 8 9 10 6 H 0.000000 7 H 2.437071 0.000000 8 H 3.056373 1.801430 0.000000 9 C 3.198355 4.036066 3.450443 0.000000 10 C 3.573956 3.480246 2.779345 1.389220 0.000000 11 H 4.041724 5.000522 4.168861 1.075972 2.130134 12 H 2.918995 4.162090 4.023411 1.074223 2.127153 13 C 3.201095 2.457562 2.392742 2.412389 1.389236 14 H 4.423913 4.044806 2.925060 2.121081 1.075859 15 H 4.045029 2.633549 2.545034 3.378130 2.129663 16 H 2.924744 2.544467 3.106541 2.706315 2.127531 11 12 13 14 15 11 H 0.000000 12 H 1.801544 0.000000 13 C 3.378478 2.705133 0.000000 14 H 2.437409 3.056302 2.121242 0.000000 15 H 4.251066 3.756276 1.075968 2.436669 0.000000 16 H 3.757143 2.556375 1.074241 3.056475 1.801542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977995 -1.205450 0.257848 2 6 0 -1.412569 0.000531 -0.277693 3 1 0 -1.302749 -2.125490 -0.195782 4 1 0 -0.823119 -1.275723 1.318528 5 6 0 -0.976806 1.207157 0.255516 6 1 0 -1.804123 -0.000355 -1.279756 7 1 0 -1.299406 2.126221 -0.201679 8 1 0 -0.823897 1.280732 1.316277 9 6 0 0.976148 -1.206724 -0.257876 10 6 0 1.412624 -0.001498 0.277711 11 1 0 1.299963 -2.127073 0.195793 12 1 0 0.820670 -1.276872 -1.318471 13 6 0 0.978593 1.205663 -0.255539 14 1 0 1.804159 -0.002998 1.279794 15 1 0 1.303058 2.123987 0.201747 16 1 0 0.825473 1.279497 -1.316246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903286 4.0322513 2.4709825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7407504532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000052 -0.000509 -0.007562 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321760 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096224 -0.000054680 -0.000034504 2 6 -0.000001162 0.000061987 -0.000014734 3 1 0.000015161 0.000047545 -0.000014133 4 1 -0.000038594 -0.000008601 -0.000032397 5 6 -0.000028209 -0.000010595 -0.000031286 6 1 0.000012385 0.000010177 0.000008118 7 1 -0.000002941 -0.000012773 0.000006221 8 1 -0.000033654 0.000007605 -0.000040648 9 6 0.000009650 -0.000006266 0.000019586 10 6 -0.000032367 -0.000016809 0.000065269 11 1 -0.000019610 -0.000026029 0.000048452 12 1 -0.000027351 0.000009450 -0.000015792 13 6 0.000012694 -0.000036860 0.000010214 14 1 0.000014948 0.000014426 -0.000019823 15 1 0.000056124 0.000031358 0.000038042 16 1 -0.000033299 -0.000009936 0.000007417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096224 RMS 0.000031610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075077 RMS 0.000016526 Search for a saddle point. Step number 18 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 8 9 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06880 0.00320 0.00899 0.01058 0.01479 Eigenvalues --- 0.01510 0.01668 0.01780 0.01906 0.02243 Eigenvalues --- 0.02385 0.02669 0.03437 0.03667 0.03839 Eigenvalues --- 0.04740 0.05322 0.05706 0.06021 0.06061 Eigenvalues --- 0.06201 0.07367 0.07624 0.08054 0.08611 Eigenvalues --- 0.08975 0.10272 0.13418 0.30105 0.34101 Eigenvalues --- 0.35664 0.38949 0.39100 0.39345 0.39671 Eigenvalues --- 0.39847 0.39882 0.40028 0.40330 0.40454 Eigenvalues --- 0.44348 0.48484 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R15 1 -0.50520 0.45108 0.29119 -0.15884 -0.15629 R12 R1 D63 D19 D2 1 0.15627 0.15195 -0.12438 -0.12198 -0.11625 RFO step: Lambda0=2.299665666D-10 Lambda=-1.28241326D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146266 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 -0.00003 0.00000 0.00001 0.00001 2.62534 R2 2.03329 0.00000 0.00000 0.00002 0.00002 2.03331 R3 2.03000 0.00002 0.00000 0.00001 0.00001 2.03001 R4 3.81923 -0.00008 0.00000 -0.00025 -0.00025 3.81899 R5 2.62539 -0.00004 0.00000 -0.00013 -0.00013 2.62526 R6 2.03306 0.00001 0.00000 0.00001 0.00001 2.03306 R7 5.44103 -0.00003 0.00000 0.00026 0.00026 5.44129 R8 2.03335 0.00000 0.00000 -0.00004 -0.00003 2.03331 R9 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.03000 R10 3.81929 -0.00003 0.00000 -0.00005 -0.00005 3.81924 R11 4.97669 -0.00002 0.00000 -0.00406 -0.00406 4.97262 R12 2.62525 0.00001 0.00000 0.00008 0.00008 2.62532 R13 2.03329 0.00001 0.00000 0.00001 0.00001 2.03331 R14 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R15 2.62528 0.00003 0.00000 -0.00006 -0.00006 2.62522 R16 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R17 2.03329 0.00003 0.00000 0.00003 0.00003 2.03332 R18 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 A1 2.07754 -0.00003 0.00000 -0.00049 -0.00049 2.07705 A2 2.07431 0.00003 0.00000 0.00038 0.00038 2.07469 A3 1.77689 0.00003 0.00000 0.00073 0.00073 1.77761 A4 1.98653 0.00001 0.00000 0.00007 0.00007 1.98660 A5 1.75556 -0.00003 0.00000 -0.00005 -0.00005 1.75551 A6 1.68355 -0.00002 0.00000 -0.00063 -0.00063 1.68292 A7 2.10351 -0.00002 0.00000 -0.00026 -0.00026 2.10324 A8 2.06256 0.00002 0.00000 0.00028 0.00028 2.06284 A9 1.17894 -0.00002 0.00000 0.00022 0.00022 1.17916 A10 2.06275 0.00001 0.00000 0.00003 0.00003 2.06278 A11 1.17972 0.00000 0.00000 -0.00054 -0.00054 1.17918 A12 2.13741 0.00001 0.00000 0.00037 0.00037 2.13778 A13 2.07685 -0.00003 0.00000 0.00049 0.00049 2.07734 A14 2.07500 0.00001 0.00000 0.00002 0.00002 2.07502 A15 1.77805 0.00001 0.00000 -0.00045 -0.00045 1.77760 A16 1.98640 0.00002 0.00000 0.00022 0.00022 1.98662 A17 1.75510 0.00001 0.00000 -0.00033 -0.00033 1.75477 A18 1.68306 -0.00002 0.00000 -0.00054 -0.00054 1.68251 A19 1.20029 0.00000 0.00000 0.00131 0.00131 1.20160 A20 1.77712 -0.00001 0.00000 0.00050 0.00050 1.77761 A21 1.75579 -0.00002 0.00000 -0.00041 -0.00041 1.75538 A22 1.68307 0.00001 0.00000 0.00004 0.00004 1.68311 A23 2.07712 0.00002 0.00000 -0.00005 -0.00005 2.07708 A24 2.07461 0.00000 0.00000 0.00004 0.00004 2.07465 A25 1.98667 -0.00001 0.00000 -0.00008 -0.00008 1.98659 A26 1.17879 0.00000 0.00000 0.00037 0.00037 1.17916 A27 1.17969 0.00000 0.00000 -0.00047 -0.00047 1.17922 A28 2.13739 0.00000 0.00000 0.00015 0.00015 2.13754 A29 2.10332 0.00000 0.00000 -0.00016 -0.00016 2.10316 A30 2.06261 0.00000 0.00000 0.00024 0.00025 2.06286 A31 2.06285 0.00000 0.00000 -0.00004 -0.00004 2.06281 A32 1.77813 -0.00001 0.00000 -0.00057 -0.00057 1.77756 A33 1.75550 0.00000 0.00000 -0.00062 -0.00062 1.75488 A34 1.68275 0.00000 0.00000 0.00000 0.00000 1.68275 A35 2.07634 0.00003 0.00000 0.00085 0.00085 2.07718 A36 2.07517 -0.00001 0.00000 -0.00022 -0.00022 2.07495 A37 1.98665 -0.00001 0.00000 0.00003 0.00003 1.98668 A38 1.19998 0.00000 0.00000 0.00152 0.00152 1.20150 D1 -3.10380 0.00001 0.00000 0.00091 0.00091 -3.10290 D2 -0.31665 0.00001 0.00000 0.00106 0.00106 -0.31559 D3 -2.34030 0.00001 0.00000 0.00061 0.00061 -2.33970 D4 0.62381 -0.00001 0.00000 0.00097 0.00097 0.62477 D5 -2.87223 -0.00001 0.00000 0.00112 0.00112 -2.87111 D6 1.38731 -0.00001 0.00000 0.00067 0.00067 1.38797 D7 -1.19596 -0.00001 0.00000 0.00113 0.00113 -1.19483 D8 1.59120 -0.00001 0.00000 0.00128 0.00128 1.59248 D9 -0.43246 -0.00001 0.00000 0.00083 0.00083 -0.43163 D10 0.96172 0.00001 0.00000 -0.00226 -0.00226 0.95946 D11 3.10681 0.00002 0.00000 -0.00229 -0.00229 3.10452 D12 -1.15587 0.00001 0.00000 -0.00245 -0.00245 -1.15831 D13 3.10710 -0.00002 0.00000 -0.00255 -0.00255 3.10455 D14 -1.03099 -0.00001 0.00000 -0.00258 -0.00258 -1.03357 D15 0.98951 -0.00002 0.00000 -0.00274 -0.00273 0.98678 D16 -1.15565 -0.00002 0.00000 -0.00266 -0.00266 -1.15831 D17 0.98944 -0.00001 0.00000 -0.00268 -0.00268 0.98676 D18 3.00995 -0.00003 0.00000 -0.00284 -0.00284 3.00711 D19 3.10159 0.00001 0.00000 0.00048 0.00048 3.10207 D20 -0.62632 0.00001 0.00000 0.00190 0.00190 -0.62442 D21 1.19382 0.00000 0.00000 0.00098 0.00098 1.19480 D22 0.31447 0.00001 0.00000 0.00028 0.00027 0.31475 D23 2.86975 0.00001 0.00000 0.00169 0.00169 2.87145 D24 -1.59330 0.00000 0.00000 0.00077 0.00077 -1.59252 D25 2.33840 0.00002 0.00000 0.00048 0.00048 2.33888 D26 -1.38951 0.00002 0.00000 0.00190 0.00190 -1.38761 D27 0.43063 0.00001 0.00000 0.00098 0.00098 0.43161 D28 0.70207 0.00000 0.00000 -0.00185 -0.00185 0.70022 D29 -3.13971 0.00000 0.00000 -0.00199 -0.00199 3.14149 D30 -1.21844 0.00000 0.00000 -0.00231 -0.00231 -1.22075 D31 -3.13961 -0.00001 0.00000 -0.00191 -0.00191 -3.14152 D32 -0.69821 -0.00001 0.00000 -0.00204 -0.00204 -0.70025 D33 1.22306 -0.00001 0.00000 -0.00237 -0.00237 1.22069 D34 -1.21845 -0.00001 0.00000 -0.00223 -0.00223 -1.22068 D35 1.22295 0.00000 0.00000 -0.00236 -0.00236 1.22059 D36 -3.13896 -0.00001 0.00000 -0.00269 -0.00269 3.14153 D37 -2.30049 -0.00001 0.00000 0.00119 0.00119 -2.29930 D38 1.39913 -0.00001 0.00000 -0.00009 -0.00009 1.39904 D39 -0.37999 0.00000 0.00000 0.00062 0.00062 -0.37937 D40 -0.95680 -0.00001 0.00000 -0.00265 -0.00265 -0.95945 D41 -3.10130 -0.00004 0.00000 -0.00313 -0.00313 -3.10443 D42 1.16155 -0.00003 0.00000 -0.00303 -0.00303 1.15852 D43 -3.10167 0.00001 0.00000 -0.00289 -0.00289 -3.10456 D44 1.03702 -0.00001 0.00000 -0.00338 -0.00338 1.03364 D45 -0.98332 -0.00001 0.00000 -0.00327 -0.00327 -0.98659 D46 1.16144 -0.00001 0.00000 -0.00291 -0.00291 1.15853 D47 -0.98306 -0.00003 0.00000 -0.00339 -0.00339 -0.98645 D48 -3.00340 -0.00002 0.00000 -0.00329 -0.00329 -3.00669 D49 0.82547 -0.00002 0.00000 -0.00229 -0.00229 0.82318 D50 -0.43252 0.00000 0.00000 0.00089 0.00089 -0.43163 D51 -1.19601 0.00001 0.00000 0.00101 0.00101 -1.19500 D52 1.59104 0.00001 0.00000 0.00116 0.00116 1.59220 D53 -2.34063 0.00003 0.00000 0.00108 0.00108 -2.33955 D54 -3.10412 0.00003 0.00000 0.00120 0.00120 -3.10292 D55 -0.31707 0.00003 0.00000 0.00135 0.00135 -0.31572 D56 1.38691 0.00000 0.00000 0.00126 0.00126 1.38817 D57 0.62342 0.00001 0.00000 0.00138 0.00138 0.62480 D58 -2.87271 0.00001 0.00000 0.00153 0.00153 -2.87118 D59 0.43066 0.00000 0.00000 0.00094 0.00094 0.43160 D60 2.33876 0.00000 0.00000 0.00017 0.00016 2.33893 D61 -1.38923 0.00001 0.00000 0.00137 0.00137 -1.38785 D62 1.19380 0.00000 0.00000 0.00116 0.00115 1.19495 D63 3.10190 0.00000 0.00000 0.00038 0.00038 3.10228 D64 -0.62609 0.00001 0.00000 0.00158 0.00158 -0.62450 D65 -1.59321 0.00000 0.00000 0.00095 0.00095 -1.59226 D66 0.31490 0.00000 0.00000 0.00017 0.00017 0.31507 D67 2.87009 0.00001 0.00000 0.00138 0.00138 2.87147 D68 -0.38008 0.00000 0.00000 0.00069 0.00069 -0.37939 D69 -2.30075 0.00001 0.00000 0.00145 0.00145 -2.29930 D70 1.39897 0.00000 0.00000 0.00040 0.00040 1.39936 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005459 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-6.410725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218723 -0.239097 0.589503 2 6 0 -0.039087 0.294887 1.092881 3 1 0 -2.157725 0.183169 0.902083 4 1 0 -1.264233 -1.292037 0.381592 5 6 0 1.191729 -0.195822 0.675450 6 1 0 -0.072339 1.276241 1.532530 7 1 0 2.090526 0.259726 1.052780 8 1 0 1.289876 -1.246081 0.472254 9 6 0 -1.160957 0.369459 -1.336748 10 6 0 0.069850 -0.121350 -1.754199 11 1 0 -2.059635 -0.085794 -1.714711 12 1 0 -1.258780 1.419869 -1.134138 13 6 0 1.249416 0.412733 -1.250942 14 1 0 0.103151 -1.102807 -2.193610 15 1 0 2.188481 -0.009824 -1.562944 16 1 0 1.295067 1.465626 -1.042874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075983 2.130144 0.000000 4 H 1.074235 2.127262 1.801519 0.000000 5 C 2.412373 1.389227 3.378437 2.705511 0.000000 6 H 2.121261 1.075850 2.437438 3.056358 2.121184 7 H 3.378547 2.130280 4.251612 3.756710 1.075982 8 H 2.705704 2.127417 3.756789 2.556131 1.074227 9 C 2.020921 2.677173 2.457766 2.392473 3.147002 10 C 2.677167 2.879407 3.480037 2.777029 2.677192 11 H 2.457648 3.479957 2.632408 2.546011 4.036873 12 H 2.392637 2.777202 2.546316 3.106751 3.448197 13 C 3.147036 2.677244 4.036933 3.448165 2.021053 14 H 3.199853 3.574185 4.043341 2.921850 3.199864 15 H 4.036661 3.479699 5.000310 4.164915 2.457339 16 H 3.448170 2.777056 4.165252 4.022912 2.392431 6 7 8 9 10 6 H 0.000000 7 H 2.437508 0.000000 8 H 3.056456 1.801528 0.000000 9 C 3.200016 4.036586 3.448049 0.000000 10 C 3.574362 3.479580 2.776793 1.389261 0.000000 11 H 4.043396 5.000222 4.165129 1.075979 2.130148 12 H 2.922223 4.164900 4.022864 1.074236 2.127226 13 C 3.200062 2.457237 2.392218 2.412289 1.389204 14 H 4.424340 4.042920 2.921587 2.121261 1.075848 15 H 4.043170 2.631399 2.545162 3.378425 2.130167 16 H 2.922048 2.545332 3.106283 2.705550 2.127353 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 C 3.378376 2.705368 0.000000 14 H 2.437478 3.056343 2.121181 0.000000 15 H 4.251504 3.756528 1.075984 2.437407 0.000000 16 H 3.756633 2.555887 1.074225 3.056421 1.801559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977690 -1.205893 0.256755 2 6 0 -1.412697 0.000450 -0.277640 3 1 0 -1.301902 -2.125337 -0.198488 4 1 0 -0.823317 -1.277707 1.317412 5 6 0 -0.976958 1.206480 0.256752 6 1 0 -1.804651 0.000610 -1.279550 7 1 0 -1.299821 2.126274 -0.198743 8 1 0 -0.822130 1.278424 1.317326 9 6 0 0.976894 -1.206477 -0.256785 10 6 0 1.412648 -0.000458 0.277707 11 1 0 1.300407 -2.126169 0.198448 12 1 0 0.822669 -1.278115 -1.317476 13 6 0 0.977764 1.205811 -0.256782 14 1 0 1.804361 -0.000563 1.279710 15 1 0 1.301386 2.125335 0.198724 16 1 0 0.823236 1.277772 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907373 4.0323984 2.4711692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7468932566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000047 -0.000203 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322374 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003251 -0.000010084 -0.000077408 2 6 0.000069190 0.000003987 -0.000028580 3 1 -0.000007282 0.000003075 -0.000015475 4 1 -0.000008752 -0.000003533 0.000006447 5 6 -0.000016293 0.000008370 -0.000045520 6 1 -0.000003151 0.000001557 -0.000001030 7 1 -0.000011559 -0.000007727 0.000034662 8 1 -0.000012591 -0.000006984 0.000033182 9 6 -0.000021817 0.000008539 0.000069180 10 6 0.000040841 -0.000002067 0.000039499 11 1 -0.000010157 -0.000003145 0.000009994 12 1 -0.000010579 0.000001970 0.000003018 13 6 -0.000005324 -0.000011604 0.000009989 14 1 -0.000002155 -0.000000129 -0.000004852 15 1 0.000000626 0.000012447 -0.000015113 16 1 -0.000004247 0.000005330 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077408 RMS 0.000023818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068868 RMS 0.000010512 Search for a saddle point. Step number 19 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 8 9 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07062 0.00347 0.00937 0.01088 0.01475 Eigenvalues --- 0.01505 0.01672 0.01781 0.01902 0.02232 Eigenvalues --- 0.02402 0.02627 0.03435 0.03711 0.03847 Eigenvalues --- 0.04749 0.05320 0.05731 0.06035 0.06127 Eigenvalues --- 0.06226 0.07363 0.07609 0.08148 0.08616 Eigenvalues --- 0.08947 0.09826 0.13483 0.30147 0.34134 Eigenvalues --- 0.35679 0.38959 0.39100 0.39348 0.39668 Eigenvalues --- 0.39848 0.39886 0.40031 0.40330 0.40451 Eigenvalues --- 0.44406 0.48492 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R5 R12 1 0.51978 -0.43843 -0.27193 0.15986 -0.15695 R15 R1 D63 D19 D69 1 0.15597 -0.15274 0.12349 0.12189 -0.11800 RFO step: Lambda0=4.884407453D-08 Lambda=-2.17073080D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020353 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00003 0.00000 -0.00005 -0.00005 2.62529 R2 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R3 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R4 3.81899 -0.00007 0.00000 -0.00035 -0.00035 3.81864 R5 2.62526 -0.00004 0.00000 0.00008 0.00008 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.44129 -0.00004 0.00000 -0.00031 -0.00031 5.44098 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R10 3.81924 0.00000 0.00000 -0.00076 -0.00076 3.81848 R11 4.97262 0.00002 0.00000 0.00100 0.00100 4.97362 R12 2.62532 0.00003 0.00000 -0.00007 -0.00007 2.62526 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R15 2.62522 -0.00001 0.00000 0.00012 0.00012 2.62534 R16 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R17 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 A1 2.07705 0.00001 0.00000 0.00010 0.00010 2.07715 A2 2.07469 0.00000 0.00000 0.00010 0.00010 2.07479 A3 1.77761 0.00000 0.00000 0.00009 0.00009 1.77770 A4 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 A5 1.75551 -0.00002 0.00000 -0.00040 -0.00040 1.75511 A6 1.68292 0.00001 0.00000 0.00010 0.00010 1.68303 A7 2.10324 0.00000 0.00000 -0.00002 -0.00002 2.10322 A8 2.06284 0.00000 0.00000 -0.00004 -0.00004 2.06280 A9 1.17916 -0.00001 0.00000 -0.00001 -0.00001 1.17915 A10 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 A11 1.17918 0.00001 0.00000 -0.00008 -0.00008 1.17910 A12 2.13778 0.00000 0.00000 -0.00005 -0.00005 2.13773 A13 2.07734 -0.00001 0.00000 -0.00041 -0.00041 2.07693 A14 2.07502 -0.00001 0.00000 -0.00030 -0.00030 2.07472 A15 1.77760 0.00000 0.00000 0.00007 0.00007 1.77767 A16 1.98662 0.00000 0.00000 -0.00006 -0.00006 1.98656 A17 1.75477 0.00001 0.00000 0.00059 0.00059 1.75536 A18 1.68251 0.00001 0.00000 0.00075 0.00075 1.68327 A19 1.20160 -0.00001 0.00000 -0.00054 -0.00054 1.20106 A20 1.77761 -0.00001 0.00000 0.00003 0.00003 1.77764 A21 1.75538 -0.00001 0.00000 -0.00019 -0.00019 1.75519 A22 1.68311 0.00000 0.00000 -0.00021 -0.00021 1.68290 A23 2.07708 0.00001 0.00000 0.00004 0.00004 2.07711 A24 2.07465 0.00001 0.00000 0.00023 0.00023 2.07488 A25 1.98659 -0.00001 0.00000 -0.00006 -0.00006 1.98653 A26 1.17916 0.00000 0.00000 0.00004 0.00004 1.17921 A27 1.17922 0.00000 0.00000 -0.00008 -0.00008 1.17914 A28 2.13754 0.00000 0.00000 0.00019 0.00019 2.13773 A29 2.10316 0.00000 0.00000 0.00009 0.00009 2.10326 A30 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06282 A31 2.06281 0.00000 0.00000 -0.00004 -0.00004 2.06277 A32 1.77756 -0.00001 0.00000 0.00005 0.00005 1.77761 A33 1.75488 0.00000 0.00000 0.00030 0.00030 1.75518 A34 1.68275 0.00001 0.00000 0.00038 0.00038 1.68313 A35 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A36 2.07495 0.00000 0.00000 -0.00013 -0.00013 2.07482 A37 1.98668 0.00000 0.00000 -0.00015 -0.00015 1.98653 A38 1.20150 0.00000 0.00000 -0.00030 -0.00030 1.20120 D1 -3.10290 0.00000 0.00000 0.00057 0.00057 -3.10233 D2 -0.31559 0.00000 0.00000 0.00039 0.00039 -0.31520 D3 -2.33970 0.00001 0.00000 0.00044 0.00044 -2.33925 D4 0.62477 0.00000 0.00000 0.00039 0.00039 0.62516 D5 -2.87111 0.00000 0.00000 0.00021 0.00021 -2.87090 D6 1.38797 0.00000 0.00000 0.00026 0.00026 1.38824 D7 -1.19483 -0.00002 0.00000 0.00018 0.00018 -1.19465 D8 1.59248 -0.00001 0.00000 -0.00001 -0.00001 1.59248 D9 -0.43163 -0.00001 0.00000 0.00005 0.00005 -0.43158 D10 0.95946 0.00000 0.00000 -0.00020 -0.00020 0.95925 D11 3.10452 0.00000 0.00000 -0.00023 -0.00023 3.10430 D12 -1.15831 0.00000 0.00000 -0.00039 -0.00039 -1.15870 D13 3.10455 0.00000 0.00000 -0.00022 -0.00022 3.10433 D14 -1.03357 0.00000 0.00000 -0.00024 -0.00024 -1.03381 D15 0.98678 0.00000 0.00000 -0.00040 -0.00040 0.98638 D16 -1.15831 0.00000 0.00000 -0.00036 -0.00036 -1.15867 D17 0.98676 0.00000 0.00000 -0.00039 -0.00039 0.98637 D18 3.00711 -0.00001 0.00000 -0.00055 -0.00055 3.00656 D19 3.10207 0.00001 0.00000 0.00057 0.00057 3.10264 D20 -0.62442 -0.00001 0.00000 -0.00087 -0.00087 -0.62528 D21 1.19480 0.00000 0.00000 -0.00003 -0.00003 1.19477 D22 0.31475 0.00000 0.00000 0.00076 0.00076 0.31551 D23 2.87145 -0.00001 0.00000 -0.00068 -0.00068 2.87077 D24 -1.59252 0.00000 0.00000 0.00016 0.00016 -1.59236 D25 2.33888 0.00001 0.00000 0.00067 0.00067 2.33954 D26 -1.38761 -0.00001 0.00000 -0.00077 -0.00077 -1.38838 D27 0.43161 0.00000 0.00000 0.00007 0.00007 0.43168 D28 0.70022 -0.00001 0.00000 -0.00018 -0.00018 0.70003 D29 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 D30 -1.22075 0.00000 0.00000 -0.00013 -0.00013 -1.22088 D31 -3.14152 -0.00001 0.00000 -0.00011 -0.00011 3.14155 D32 -0.70025 -0.00001 0.00000 0.00007 0.00007 -0.70018 D33 1.22069 0.00000 0.00000 -0.00006 -0.00006 1.22064 D34 -1.22068 0.00000 0.00000 -0.00015 -0.00015 -1.22083 D35 1.22059 0.00000 0.00000 0.00003 0.00003 1.22062 D36 3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14144 D37 -2.29930 0.00000 0.00000 -0.00034 -0.00034 -2.29964 D38 1.39904 0.00002 0.00000 0.00110 0.00110 1.40015 D39 -0.37937 0.00000 0.00000 -0.00002 -0.00002 -0.37939 D40 -0.95945 0.00000 0.00000 -0.00003 -0.00003 -0.95948 D41 -3.10443 -0.00001 0.00000 -0.00004 -0.00004 -3.10446 D42 1.15852 -0.00001 0.00000 -0.00004 -0.00004 1.15848 D43 -3.10456 0.00000 0.00000 0.00016 0.00016 -3.10440 D44 1.03364 0.00000 0.00000 0.00016 0.00016 1.03380 D45 -0.98659 0.00000 0.00000 0.00015 0.00015 -0.98644 D46 1.15853 0.00000 0.00000 -0.00009 -0.00009 1.15844 D47 -0.98645 -0.00001 0.00000 -0.00010 -0.00010 -0.98655 D48 -3.00669 -0.00001 0.00000 -0.00011 -0.00011 -3.00679 D49 0.82318 0.00000 0.00000 -0.00016 -0.00016 0.82302 D50 -0.43163 -0.00001 0.00000 0.00007 0.00007 -0.43157 D51 -1.19500 -0.00001 0.00000 0.00025 0.00025 -1.19475 D52 1.59220 -0.00001 0.00000 0.00030 0.00030 1.59250 D53 -2.33955 0.00000 0.00000 0.00027 0.00027 -2.33928 D54 -3.10292 0.00001 0.00000 0.00045 0.00045 -3.10247 D55 -0.31572 0.00001 0.00000 0.00051 0.00051 -0.31521 D56 1.38817 0.00000 0.00000 -0.00009 -0.00009 1.38808 D57 0.62480 0.00000 0.00000 0.00009 0.00009 0.62489 D58 -2.87118 0.00000 0.00000 0.00015 0.00015 -2.87103 D59 0.43160 0.00000 0.00000 0.00006 0.00006 0.43166 D60 2.33893 0.00000 0.00000 0.00041 0.00041 2.33934 D61 -1.38785 0.00000 0.00000 -0.00037 -0.00037 -1.38823 D62 1.19495 -0.00001 0.00000 -0.00008 -0.00008 1.19488 D63 3.10228 0.00000 0.00000 0.00027 0.00027 3.10255 D64 -0.62450 -0.00001 0.00000 -0.00051 -0.00051 -0.62501 D65 -1.59226 0.00000 0.00000 -0.00013 -0.00013 -1.59239 D66 0.31507 0.00000 0.00000 0.00022 0.00022 0.31528 D67 2.87147 -0.00001 0.00000 -0.00057 -0.00057 2.87091 D68 -0.37939 0.00000 0.00000 0.00004 0.00004 -0.37935 D69 -2.29930 0.00001 0.00000 -0.00017 -0.00017 -2.29947 D70 1.39936 0.00001 0.00000 0.00057 0.00057 1.39993 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-8.411719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(2,10) 2.8794 -DE/DX = 0.0 ! ! R8 R(5,7) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,13) 2.0211 -DE/DX = 0.0 ! ! R11 R(7,15) 2.6314 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0063 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8713 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8498 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8236 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5834 -DE/DX = 0.0 ! ! A6 A(4,1,9) 96.4244 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.507 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.192 -DE/DX = 0.0 ! ! A9 A(1,2,10) 67.5608 -DE/DX = 0.0 ! ! A10 A(5,2,6) 118.1885 -DE/DX = 0.0 ! ! A11 A(5,2,10) 67.562 -DE/DX = 0.0 ! ! A12 A(6,2,10) 122.486 -DE/DX = 0.0 ! ! A13 A(2,5,7) 119.0227 -DE/DX = 0.0 ! ! A14 A(2,5,8) 118.8899 -DE/DX = 0.0 ! ! A15 A(2,5,13) 101.849 -DE/DX = 0.0 ! ! A16 A(7,5,8) 113.8251 -DE/DX = 0.0 ! ! A17 A(7,5,13) 100.5407 -DE/DX = 0.0 ! ! A18 A(8,5,13) 96.4009 -DE/DX = 0.0 ! ! A19 A(5,7,15) 68.8464 -DE/DX = 0.0 ! ! A20 A(1,9,10) 101.8498 -DE/DX = 0.0 ! ! A21 A(1,9,11) 100.5757 -DE/DX = 0.0 ! ! A22 A(1,9,12) 96.4348 -DE/DX = 0.0 ! ! A23 A(10,9,11) 119.0077 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.8686 -DE/DX = 0.0 ! ! A25 A(11,9,12) 113.8233 -DE/DX = 0.0 ! ! A26 A(2,10,9) 67.5611 -DE/DX = 0.0 ! ! A27 A(2,10,13) 67.5643 -DE/DX = 0.0 ! ! A28 A(2,10,14) 122.4722 -DE/DX = 0.0 ! ! A29 A(9,10,13) 120.5024 -DE/DX = 0.0 ! ! A30 A(9,10,14) 118.1929 -DE/DX = 0.0 ! ! A31 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A32 A(5,13,10) 101.8469 -DE/DX = 0.0 ! ! A33 A(5,13,15) 100.5473 -DE/DX = 0.0 ! ! A34 A(5,13,16) 96.4146 -DE/DX = 0.0 ! ! A35 A(10,13,15) 119.0139 -DE/DX = 0.0 ! ! A36 A(10,13,16) 118.886 -DE/DX = 0.0 ! ! A37 A(15,13,16) 113.8281 -DE/DX = 0.0 ! ! A38 A(7,15,13) 68.841 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7829 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0819 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -134.0548 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 35.7968 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -164.5022 -DE/DX = 0.0 ! ! D6 D(4,1,2,10) 79.5249 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -68.4586 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 91.2424 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) -24.7305 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 54.9729 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 177.8762 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) -66.3665 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) 177.8775 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) -59.2192 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) 56.5381 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -66.366 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) 56.5372 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) 172.2945 -DE/DX = 0.0 ! ! D19 D(1,2,5,7) 177.7355 -DE/DX = 0.0 ! ! D20 D(1,2,5,8) -35.7766 -DE/DX = 0.0 ! ! D21 D(1,2,5,13) 68.4569 -DE/DX = 0.0 ! ! D22 D(6,2,5,7) 18.0338 -DE/DX = 0.0 ! ! D23 D(6,2,5,8) 164.5217 -DE/DX = 0.0 ! ! D24 D(6,2,5,13) -91.2448 -DE/DX = 0.0 ! ! D25 D(10,2,5,7) 134.0079 -DE/DX = 0.0 ! ! D26 D(10,2,5,8) -79.5042 -DE/DX = 0.0 ! ! D27 D(10,2,5,13) 24.7292 -DE/DX = 0.0 ! ! D28 D(1,2,10,9) 40.1194 -DE/DX = 0.0 ! ! D29 D(1,2,10,13) 179.994 -DE/DX = 0.0 ! ! D30 D(1,2,10,14) -69.9441 -DE/DX = 0.0 ! ! D31 D(5,2,10,9) 180.0042 -DE/DX = 0.0 ! ! D32 D(5,2,10,13) -40.1212 -DE/DX = 0.0 ! ! D33 D(5,2,10,14) 69.9407 -DE/DX = 0.0 ! ! D34 D(6,2,10,9) -69.94 -DE/DX = 0.0 ! ! D35 D(6,2,10,13) 69.9346 -DE/DX = 0.0 ! ! D36 D(6,2,10,14) 179.9965 -DE/DX = 0.0 ! ! D37 D(2,5,7,15) -131.7404 -DE/DX = 0.0 ! ! D38 D(8,5,7,15) 80.1594 -DE/DX = 0.0 ! ! D39 D(13,5,7,15) -21.7362 -DE/DX = 0.0 ! ! D40 D(2,5,13,10) -54.9722 -DE/DX = 0.0 ! ! D41 D(2,5,13,15) -177.8706 -DE/DX = 0.0 ! ! D42 D(2,5,13,16) 66.3785 -DE/DX = 0.0 ! ! D43 D(7,5,13,10) -177.8784 -DE/DX = 0.0 ! ! D44 D(7,5,13,15) 59.2232 -DE/DX = 0.0 ! ! D45 D(7,5,13,16) -56.5277 -DE/DX = 0.0 ! ! D46 D(8,5,13,10) 66.3788 -DE/DX = 0.0 ! ! D47 D(8,5,13,15) -56.5196 -DE/DX = 0.0 ! ! D48 D(8,5,13,16) -172.2705 -DE/DX = 0.0 ! ! D49 D(5,7,15,13) 47.1645 -DE/DX = 0.0 ! ! D50 D(1,9,10,2) -24.7306 -DE/DX = 0.0 ! ! D51 D(1,9,10,13) -68.4685 -DE/DX = 0.0 ! ! D52 D(1,9,10,14) 91.2263 -DE/DX = 0.0 ! ! D53 D(11,9,10,2) -134.0462 -DE/DX = 0.0 ! ! D54 D(11,9,10,13) -177.7841 -DE/DX = 0.0 ! ! D55 D(11,9,10,14) -18.0893 -DE/DX = 0.0 ! ! D56 D(12,9,10,2) 79.5363 -DE/DX = 0.0 ! ! D57 D(12,9,10,13) 35.7984 -DE/DX = 0.0 ! ! D58 D(12,9,10,14) -164.5068 -DE/DX = 0.0 ! ! D59 D(2,10,13,5) 24.729 -DE/DX = 0.0 ! ! D60 D(2,10,13,15) 134.0108 -DE/DX = 0.0 ! ! D61 D(2,10,13,16) -79.5181 -DE/DX = 0.0 ! ! D62 D(9,10,13,5) 68.4657 -DE/DX = 0.0 ! ! D63 D(9,10,13,15) 177.7474 -DE/DX = 0.0 ! ! D64 D(9,10,13,16) -35.7814 -DE/DX = 0.0 ! ! D65 D(14,10,13,5) -91.2297 -DE/DX = 0.0 ! ! D66 D(14,10,13,15) 18.052 -DE/DX = 0.0 ! ! D67 D(14,10,13,16) 164.5232 -DE/DX = 0.0 ! ! D68 D(5,13,15,7) -21.7375 -DE/DX = 0.0 ! ! D69 D(10,13,15,7) -131.74 -DE/DX = 0.0 ! ! D70 D(16,13,15,7) 80.1776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218723 -0.239097 0.589503 2 6 0 -0.039087 0.294887 1.092881 3 1 0 -2.157725 0.183169 0.902083 4 1 0 -1.264233 -1.292037 0.381592 5 6 0 1.191729 -0.195822 0.675450 6 1 0 -0.072339 1.276241 1.532530 7 1 0 2.090526 0.259726 1.052780 8 1 0 1.289876 -1.246081 0.472254 9 6 0 -1.160957 0.369459 -1.336748 10 6 0 0.069850 -0.121350 -1.754199 11 1 0 -2.059635 -0.085794 -1.714711 12 1 0 -1.258780 1.419869 -1.134138 13 6 0 1.249416 0.412733 -1.250942 14 1 0 0.103151 -1.102807 -2.193610 15 1 0 2.188481 -0.009824 -1.562944 16 1 0 1.295067 1.465626 -1.042874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075983 2.130144 0.000000 4 H 1.074235 2.127262 1.801519 0.000000 5 C 2.412373 1.389227 3.378437 2.705511 0.000000 6 H 2.121261 1.075850 2.437438 3.056358 2.121184 7 H 3.378547 2.130280 4.251612 3.756710 1.075982 8 H 2.705704 2.127417 3.756789 2.556131 1.074227 9 C 2.020921 2.677173 2.457766 2.392473 3.147002 10 C 2.677167 2.879407 3.480037 2.777029 2.677192 11 H 2.457648 3.479957 2.632408 2.546011 4.036873 12 H 2.392637 2.777202 2.546316 3.106751 3.448197 13 C 3.147036 2.677244 4.036933 3.448165 2.021053 14 H 3.199853 3.574185 4.043341 2.921850 3.199864 15 H 4.036661 3.479699 5.000310 4.164915 2.457339 16 H 3.448170 2.777056 4.165252 4.022912 2.392431 6 7 8 9 10 6 H 0.000000 7 H 2.437508 0.000000 8 H 3.056456 1.801528 0.000000 9 C 3.200016 4.036586 3.448049 0.000000 10 C 3.574362 3.479580 2.776793 1.389261 0.000000 11 H 4.043396 5.000222 4.165129 1.075979 2.130148 12 H 2.922223 4.164900 4.022864 1.074236 2.127226 13 C 3.200062 2.457237 2.392218 2.412289 1.389204 14 H 4.424340 4.042920 2.921587 2.121261 1.075848 15 H 4.043170 2.631399 2.545162 3.378425 2.130167 16 H 2.922048 2.545332 3.106283 2.705550 2.127353 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 C 3.378376 2.705368 0.000000 14 H 2.437478 3.056343 2.121181 0.000000 15 H 4.251504 3.756528 1.075984 2.437407 0.000000 16 H 3.756633 2.555887 1.074225 3.056421 1.801559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977690 -1.205893 0.256755 2 6 0 -1.412697 0.000450 -0.277640 3 1 0 -1.301902 -2.125337 -0.198488 4 1 0 -0.823317 -1.277707 1.317412 5 6 0 -0.976958 1.206480 0.256752 6 1 0 -1.804651 0.000610 -1.279550 7 1 0 -1.299821 2.126274 -0.198743 8 1 0 -0.822130 1.278424 1.317326 9 6 0 0.976894 -1.206477 -0.256785 10 6 0 1.412648 -0.000458 0.277707 11 1 0 1.300407 -2.126169 0.198448 12 1 0 0.822669 -1.278115 -1.317476 13 6 0 0.977764 1.205811 -0.256782 14 1 0 1.804361 -0.000563 1.279710 15 1 0 1.301386 2.125335 0.198724 16 1 0 0.823236 1.277772 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907373 4.0323984 2.4711692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03228 -0.95517 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50793 -0.50747 -0.50302 Alpha occ. eigenvalues -- -0.47903 -0.33697 -0.28114 Alpha virt. eigenvalues -- 0.14422 0.20660 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41867 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57360 0.88003 0.88837 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98267 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09160 1.12135 1.14684 1.20023 Alpha virt. eigenvalues -- 1.26116 1.28954 1.29579 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34295 1.38372 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48862 1.61266 1.62748 1.67678 Alpha virt. eigenvalues -- 1.77714 1.95807 2.00042 2.28244 2.30781 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372822 0.438365 0.387654 0.397078 -0.112817 -0.042367 2 C 0.438365 5.303559 -0.044490 -0.049747 0.438567 0.407683 3 H 0.387654 -0.044490 0.471764 -0.024072 0.003385 -0.002378 4 H 0.397078 -0.049747 -0.024072 0.474396 0.000556 0.002274 5 C -0.112817 0.438567 0.003385 0.000556 5.372951 -0.042376 6 H -0.042367 0.407683 -0.002378 0.002274 -0.042376 0.468713 7 H 0.003383 -0.044476 -0.000062 -0.000042 0.387645 -0.002375 8 H 0.000558 -0.049716 -0.000042 0.001854 0.397087 0.002273 9 C 0.093488 -0.055729 -0.010535 -0.020983 -0.018455 0.000216 10 C -0.055734 -0.052576 0.001080 -0.006378 -0.055726 0.000010 11 H -0.010543 0.001080 -0.000290 -0.000562 0.000187 -0.000016 12 H -0.020970 -0.006375 -0.000561 0.000958 0.000461 0.000397 13 C -0.018452 -0.055712 0.000187 0.000460 0.093178 0.000216 14 H 0.000216 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H 0.000187 0.001082 0.000000 -0.000011 -0.010542 -0.000016 16 H 0.000460 -0.006380 -0.000011 -0.000005 -0.020973 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000558 0.093488 -0.055734 -0.010543 -0.020970 2 C -0.044476 -0.049716 -0.055729 -0.052576 0.001080 -0.006375 3 H -0.000062 -0.000042 -0.010535 0.001080 -0.000290 -0.000561 4 H -0.000042 0.001854 -0.020983 -0.006378 -0.000562 0.000958 5 C 0.387645 0.397087 -0.018455 -0.055726 0.000187 0.000461 6 H -0.002375 0.002273 0.000216 0.000010 -0.000016 0.000397 7 H 0.471740 -0.024074 0.000187 0.001082 0.000000 -0.000011 8 H -0.024074 0.474337 0.000460 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000460 5.372853 0.438369 0.387653 0.397077 10 C 0.001082 -0.006385 0.438369 5.303608 -0.044489 -0.049750 11 H 0.000000 -0.000011 0.387653 -0.044489 0.471769 -0.024072 12 H -0.000011 -0.000005 0.397077 -0.049750 -0.024072 0.474395 13 C -0.010541 -0.020985 -0.112849 0.438551 0.003386 0.000554 14 H -0.000016 0.000398 -0.042368 0.407686 -0.002378 0.002274 15 H -0.000291 -0.000564 0.003385 -0.044491 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000555 -0.049722 -0.000042 0.001855 13 14 15 16 1 C -0.018452 0.000216 0.000187 0.000460 2 C -0.055712 0.000010 0.001082 -0.006380 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000397 -0.000011 -0.000005 5 C 0.093178 0.000216 -0.010542 -0.020973 6 H 0.000216 0.000004 -0.000016 0.000397 7 H -0.010541 -0.000016 -0.000291 -0.000563 8 H -0.020985 0.000398 -0.000564 0.000959 9 C -0.112849 -0.042368 0.003385 0.000555 10 C 0.438551 0.407686 -0.044491 -0.049722 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000554 0.002274 -0.000042 0.001855 13 C 5.372991 -0.042378 0.387649 0.397087 14 H -0.042378 0.468721 -0.002377 0.002273 15 H 0.387649 -0.002377 0.471758 -0.024070 16 H 0.397087 0.002273 -0.024070 0.474330 Mulliken charges: 1 1 C -0.433328 2 C -0.225145 3 H 0.218387 4 H 0.223825 5 C -0.433345 6 H 0.207345 7 H 0.218415 8 H 0.223855 9 C -0.433324 10 C -0.225135 11 H 0.218388 12 H 0.223815 13 C -0.433343 14 H 0.207337 15 H 0.218405 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017801 5 C 0.008925 9 C 0.008880 10 C -0.017798 13 C 0.008910 Electronic spatial extent (au): = 569.9610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6417 ZZ= -36.8761 XY= 0.0033 XZ= 2.0268 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3225 ZZ= 2.0880 XY= 0.0033 XZ= 2.0268 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0063 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0076 XXZ= -0.0021 XZZ= 0.0013 YZZ= 0.0018 YYZ= 0.0002 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7662 YYYY= -308.2114 ZZZZ= -86.4948 XXXY= 0.0232 XXXZ= 13.2462 YYYX= 0.0070 YYYZ= -0.0043 ZZZX= 2.6578 ZZZY= -0.0011 XXYY= -111.5026 XXZZ= -73.4823 YYZZ= -68.8237 XXYZ= -0.0015 YYXZ= 4.0285 ZZXY= 0.0010 N-N= 2.317468932566D+02 E-N=-1.001834353825D+03 KE= 2.312263743396D+02 1|1| IMPERIAL COLLEGE-CHWS-110|FTS|RHF|3-21G|C6H10|TC1411|21-Oct-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||allyl op t+freq||0,1|C,-1.2187233161,-0.2390970634,0.5895027534|C,-0.0390866079 ,0.2948870502,1.09288078|H,-2.1577247564,0.1831690154,0.9020825772|H,- 1.2642331841,-1.2920371909,0.3815916319|C,1.1917293143,-0.1958223729,0 .6754501234|H,-0.072338736,1.2762408996,1.5325296654|H,2.0905257078,0. 2597255711,1.0527798231|H,1.2898763468,-1.2460808278,0.4722536411|C,-1 .1609574741,0.3694590575,-1.3367484819|C,0.0698501629,-0.1213496177,-1 .7541992425|H,-2.0596345262,-0.0857938334,-1.7147106708|H,-1.258779916 1,1.4198693928,-1.1341381534|C,1.2494161877,0.4127330759,-1.2509423965 |H,0.1031508949,-1.1028071715,-2.1936097605|H,2.1884806249,-0.00982438 28,-1.5629436202|H,1.2950669376,1.4656260579,-1.0428735699||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=3.347e-009|RMSF=2.382e-0 05|Dipole=0.0002871,0.0000259,-0.0000341|Quadrupole=2.4640789,1.391941 8,-3.8560207,-0.043707,0.1932749,1.7716245|PG=C01 [X(C6H10)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:18:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" -------------- allyl opt+freq -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2187233161,-0.2390970634,0.5895027534 C,0,-0.0390866079,0.2948870502,1.09288078 H,0,-2.1577247564,0.1831690154,0.9020825772 H,0,-1.2642331841,-1.2920371909,0.3815916319 C,0,1.1917293143,-0.1958223729,0.6754501234 H,0,-0.072338736,1.2762408996,1.5325296654 H,0,2.0905257078,0.2597255711,1.0527798231 H,0,1.2898763468,-1.2460808278,0.4722536411 C,0,-1.1609574741,0.3694590575,-1.3367484819 C,0,0.0698501629,-0.1213496177,-1.7541992425 H,0,-2.0596345262,-0.0857938334,-1.7147106708 H,0,-1.2587799161,1.4198693928,-1.1341381534 C,0,1.2494161877,0.4127330759,-1.2509423965 H,0,0.1031508949,-1.1028071715,-2.1936097605 H,0,2.1884806249,-0.0098243828,-1.5629436202 H,0,1.2950669376,1.4656260579,-1.0428735699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.8794 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.0211 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.6314 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0063 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8713 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8498 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8236 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5834 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.4244 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.507 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.192 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 67.5608 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 118.1885 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 67.562 calculate D2E/DX2 analytically ! ! A12 A(6,2,10) 122.486 calculate D2E/DX2 analytically ! ! A13 A(2,5,7) 119.0227 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 118.8899 calculate D2E/DX2 analytically ! ! A15 A(2,5,13) 101.849 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 113.8251 calculate D2E/DX2 analytically ! ! A17 A(7,5,13) 100.5407 calculate D2E/DX2 analytically ! ! A18 A(8,5,13) 96.4009 calculate D2E/DX2 analytically ! ! A19 A(5,7,15) 68.8464 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 101.8498 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 100.5757 calculate D2E/DX2 analytically ! ! A22 A(1,9,12) 96.4348 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 119.0077 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 118.8686 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 113.8233 calculate D2E/DX2 analytically ! ! A26 A(2,10,9) 67.5611 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 67.5643 calculate D2E/DX2 analytically ! ! A28 A(2,10,14) 122.4722 calculate D2E/DX2 analytically ! ! A29 A(9,10,13) 120.5024 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 118.1929 calculate D2E/DX2 analytically ! ! A31 A(13,10,14) 118.1902 calculate D2E/DX2 analytically ! ! A32 A(5,13,10) 101.8469 calculate D2E/DX2 analytically ! ! A33 A(5,13,15) 100.5473 calculate D2E/DX2 analytically ! ! A34 A(5,13,16) 96.4146 calculate D2E/DX2 analytically ! ! A35 A(10,13,15) 119.0139 calculate D2E/DX2 analytically ! ! A36 A(10,13,16) 118.886 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 113.8281 calculate D2E/DX2 analytically ! ! A38 A(7,15,13) 68.841 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7829 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0819 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) -134.0548 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 35.7968 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -164.5022 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,10) 79.5249 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) -68.4586 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 91.2424 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,10) -24.7305 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 54.9729 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 177.8762 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) -66.3665 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) 177.8775 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) -59.2192 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) 56.5381 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) -66.366 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) 56.5372 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) 172.2945 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,7) 177.7355 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,8) -35.7766 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,13) 68.4569 calculate D2E/DX2 analytically ! ! D22 D(6,2,5,7) 18.0338 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,8) 164.5217 calculate D2E/DX2 analytically ! ! D24 D(6,2,5,13) -91.2448 calculate D2E/DX2 analytically ! ! D25 D(10,2,5,7) 134.0079 calculate D2E/DX2 analytically ! ! D26 D(10,2,5,8) -79.5042 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,13) 24.7292 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,9) 40.1194 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,13) 179.994 calculate D2E/DX2 analytically ! ! D30 D(1,2,10,14) -69.9441 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,9) -179.9958 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,13) -40.1212 calculate D2E/DX2 analytically ! ! D33 D(5,2,10,14) 69.9407 calculate D2E/DX2 analytically ! ! D34 D(6,2,10,9) -69.94 calculate D2E/DX2 analytically ! ! D35 D(6,2,10,13) 69.9346 calculate D2E/DX2 analytically ! ! D36 D(6,2,10,14) 179.9965 calculate D2E/DX2 analytically ! ! D37 D(2,5,7,15) -131.7404 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,15) 80.1594 calculate D2E/DX2 analytically ! ! D39 D(13,5,7,15) -21.7362 calculate D2E/DX2 analytically ! ! D40 D(2,5,13,10) -54.9722 calculate D2E/DX2 analytically ! ! D41 D(2,5,13,15) -177.8706 calculate D2E/DX2 analytically ! ! D42 D(2,5,13,16) 66.3785 calculate D2E/DX2 analytically ! ! D43 D(7,5,13,10) -177.8784 calculate D2E/DX2 analytically ! ! D44 D(7,5,13,15) 59.2232 calculate D2E/DX2 analytically ! ! D45 D(7,5,13,16) -56.5277 calculate D2E/DX2 analytically ! ! D46 D(8,5,13,10) 66.3788 calculate D2E/DX2 analytically ! ! D47 D(8,5,13,15) -56.5196 calculate D2E/DX2 analytically ! ! D48 D(8,5,13,16) -172.2705 calculate D2E/DX2 analytically ! ! D49 D(5,7,15,13) 47.1645 calculate D2E/DX2 analytically ! ! D50 D(1,9,10,2) -24.7306 calculate D2E/DX2 analytically ! ! D51 D(1,9,10,13) -68.4685 calculate D2E/DX2 analytically ! ! D52 D(1,9,10,14) 91.2263 calculate D2E/DX2 analytically ! ! D53 D(11,9,10,2) -134.0462 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,13) -177.7841 calculate D2E/DX2 analytically ! ! D55 D(11,9,10,14) -18.0893 calculate D2E/DX2 analytically ! ! D56 D(12,9,10,2) 79.5363 calculate D2E/DX2 analytically ! ! D57 D(12,9,10,13) 35.7984 calculate D2E/DX2 analytically ! ! D58 D(12,9,10,14) -164.5068 calculate D2E/DX2 analytically ! ! D59 D(2,10,13,5) 24.729 calculate D2E/DX2 analytically ! ! D60 D(2,10,13,15) 134.0108 calculate D2E/DX2 analytically ! ! D61 D(2,10,13,16) -79.5181 calculate D2E/DX2 analytically ! ! D62 D(9,10,13,5) 68.4657 calculate D2E/DX2 analytically ! ! D63 D(9,10,13,15) 177.7474 calculate D2E/DX2 analytically ! ! D64 D(9,10,13,16) -35.7814 calculate D2E/DX2 analytically ! ! D65 D(14,10,13,5) -91.2297 calculate D2E/DX2 analytically ! ! D66 D(14,10,13,15) 18.052 calculate D2E/DX2 analytically ! ! D67 D(14,10,13,16) 164.5232 calculate D2E/DX2 analytically ! ! D68 D(5,13,15,7) -21.7375 calculate D2E/DX2 analytically ! ! D69 D(10,13,15,7) -131.74 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,7) 80.1776 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 -1.218723 -0.239097 0.589503 2 6 0 -0.039087 0.294887 1.092881 3 1 0 -2.157725 0.183169 0.902083 4 1 0 -1.264233 -1.292037 0.381592 5 6 0 1.191729 -0.195822 0.675450 6 1 0 -0.072339 1.276241 1.532530 7 1 0 2.090526 0.259726 1.052780 8 1 0 1.289876 -1.246081 0.472254 9 6 0 -1.160957 0.369459 -1.336748 10 6 0 0.069850 -0.121350 -1.754199 11 1 0 -2.059635 -0.085794 -1.714711 12 1 0 -1.258780 1.419869 -1.134138 13 6 0 1.249416 0.412733 -1.250942 14 1 0 0.103151 -1.102807 -2.193610 15 1 0 2.188481 -0.009824 -1.562944 16 1 0 1.295067 1.465626 -1.042874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075983 2.130144 0.000000 4 H 1.074235 2.127262 1.801519 0.000000 5 C 2.412373 1.389227 3.378437 2.705511 0.000000 6 H 2.121261 1.075850 2.437438 3.056358 2.121184 7 H 3.378547 2.130280 4.251612 3.756710 1.075982 8 H 2.705704 2.127417 3.756789 2.556131 1.074227 9 C 2.020921 2.677173 2.457766 2.392473 3.147002 10 C 2.677167 2.879407 3.480037 2.777029 2.677192 11 H 2.457648 3.479957 2.632408 2.546011 4.036873 12 H 2.392637 2.777202 2.546316 3.106751 3.448197 13 C 3.147036 2.677244 4.036933 3.448165 2.021053 14 H 3.199853 3.574185 4.043341 2.921850 3.199864 15 H 4.036661 3.479699 5.000310 4.164915 2.457339 16 H 3.448170 2.777056 4.165252 4.022912 2.392431 6 7 8 9 10 6 H 0.000000 7 H 2.437508 0.000000 8 H 3.056456 1.801528 0.000000 9 C 3.200016 4.036586 3.448049 0.000000 10 C 3.574362 3.479580 2.776793 1.389261 0.000000 11 H 4.043396 5.000222 4.165129 1.075979 2.130148 12 H 2.922223 4.164900 4.022864 1.074236 2.127226 13 C 3.200062 2.457237 2.392218 2.412289 1.389204 14 H 4.424340 4.042920 2.921587 2.121261 1.075848 15 H 4.043170 2.631399 2.545162 3.378425 2.130167 16 H 2.922048 2.545332 3.106283 2.705550 2.127353 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 C 3.378376 2.705368 0.000000 14 H 2.437478 3.056343 2.121181 0.000000 15 H 4.251504 3.756528 1.075984 2.437407 0.000000 16 H 3.756633 2.555887 1.074225 3.056421 1.801559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977690 -1.205893 0.256755 2 6 0 -1.412697 0.000450 -0.277640 3 1 0 -1.301902 -2.125337 -0.198488 4 1 0 -0.823317 -1.277707 1.317412 5 6 0 -0.976958 1.206480 0.256752 6 1 0 -1.804651 0.000610 -1.279550 7 1 0 -1.299821 2.126274 -0.198743 8 1 0 -0.822130 1.278424 1.317326 9 6 0 0.976894 -1.206477 -0.256785 10 6 0 1.412648 -0.000458 0.277707 11 1 0 1.300407 -2.126169 0.198448 12 1 0 0.822669 -1.278115 -1.317476 13 6 0 0.977764 1.205811 -0.256782 14 1 0 1.804361 -0.000563 1.279710 15 1 0 1.301386 2.125335 0.198724 16 1 0 0.823236 1.277772 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907373 4.0323984 2.4711692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7468932566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322374 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.17D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.80D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.80D-10 6.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.00D-10 2.97D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-12 5.31D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.86D-14 8.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03228 -0.95517 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50793 -0.50747 -0.50302 Alpha occ. eigenvalues -- -0.47903 -0.33697 -0.28114 Alpha virt. eigenvalues -- 0.14422 0.20660 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41867 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57360 0.88003 0.88837 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98267 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09160 1.12135 1.14684 1.20023 Alpha virt. eigenvalues -- 1.26116 1.28954 1.29579 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34295 1.38372 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48862 1.61266 1.62748 1.67678 Alpha virt. eigenvalues -- 1.77714 1.95807 2.00042 2.28244 2.30781 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372822 0.438365 0.387654 0.397078 -0.112817 -0.042367 2 C 0.438365 5.303559 -0.044490 -0.049747 0.438567 0.407683 3 H 0.387654 -0.044490 0.471764 -0.024072 0.003385 -0.002378 4 H 0.397078 -0.049747 -0.024072 0.474396 0.000556 0.002274 5 C -0.112817 0.438567 0.003385 0.000556 5.372951 -0.042376 6 H -0.042367 0.407683 -0.002378 0.002274 -0.042376 0.468713 7 H 0.003383 -0.044476 -0.000062 -0.000042 0.387645 -0.002375 8 H 0.000558 -0.049716 -0.000042 0.001854 0.397087 0.002273 9 C 0.093488 -0.055729 -0.010535 -0.020983 -0.018455 0.000216 10 C -0.055734 -0.052576 0.001080 -0.006378 -0.055726 0.000010 11 H -0.010543 0.001080 -0.000290 -0.000562 0.000187 -0.000016 12 H -0.020970 -0.006375 -0.000561 0.000958 0.000461 0.000397 13 C -0.018452 -0.055712 0.000187 0.000460 0.093178 0.000216 14 H 0.000216 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H 0.000187 0.001082 0.000000 -0.000011 -0.010542 -0.000016 16 H 0.000460 -0.006380 -0.000011 -0.000005 -0.020973 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000558 0.093488 -0.055734 -0.010543 -0.020970 2 C -0.044476 -0.049716 -0.055729 -0.052576 0.001080 -0.006375 3 H -0.000062 -0.000042 -0.010535 0.001080 -0.000290 -0.000561 4 H -0.000042 0.001854 -0.020983 -0.006378 -0.000562 0.000958 5 C 0.387645 0.397087 -0.018455 -0.055726 0.000187 0.000461 6 H -0.002375 0.002273 0.000216 0.000010 -0.000016 0.000397 7 H 0.471740 -0.024074 0.000187 0.001082 0.000000 -0.000011 8 H -0.024074 0.474337 0.000460 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000460 5.372853 0.438369 0.387653 0.397077 10 C 0.001082 -0.006385 0.438369 5.303608 -0.044489 -0.049750 11 H 0.000000 -0.000011 0.387653 -0.044489 0.471769 -0.024072 12 H -0.000011 -0.000005 0.397077 -0.049750 -0.024072 0.474395 13 C -0.010541 -0.020985 -0.112849 0.438551 0.003386 0.000554 14 H -0.000016 0.000398 -0.042368 0.407686 -0.002378 0.002274 15 H -0.000291 -0.000564 0.003385 -0.044491 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000555 -0.049722 -0.000042 0.001855 13 14 15 16 1 C -0.018452 0.000216 0.000187 0.000460 2 C -0.055712 0.000010 0.001082 -0.006380 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000397 -0.000011 -0.000005 5 C 0.093178 0.000216 -0.010542 -0.020973 6 H 0.000216 0.000004 -0.000016 0.000397 7 H -0.010541 -0.000016 -0.000291 -0.000563 8 H -0.020985 0.000398 -0.000564 0.000959 9 C -0.112849 -0.042368 0.003385 0.000555 10 C 0.438551 0.407686 -0.044491 -0.049722 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000554 0.002274 -0.000042 0.001855 13 C 5.372991 -0.042378 0.387649 0.397087 14 H -0.042378 0.468721 -0.002377 0.002273 15 H 0.387649 -0.002377 0.471758 -0.024070 16 H 0.397087 0.002273 -0.024070 0.474330 Mulliken charges: 1 1 C -0.433328 2 C -0.225145 3 H 0.218387 4 H 0.223825 5 C -0.433345 6 H 0.207345 7 H 0.218415 8 H 0.223855 9 C -0.433324 10 C -0.225135 11 H 0.218388 12 H 0.223815 13 C -0.433343 14 H 0.207337 15 H 0.218405 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017801 5 C 0.008925 9 C 0.008880 10 C -0.017798 13 C 0.008910 APT charges: 1 1 C 0.084156 2 C -0.212193 3 H 0.017951 4 H -0.009723 5 C 0.084015 6 H 0.027436 7 H 0.018029 8 H -0.009661 9 C 0.084129 10 C -0.212235 11 H 0.017950 12 H -0.009722 13 C 0.084089 14 H 0.027441 15 H 0.018004 16 H -0.009666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092384 2 C -0.184757 5 C 0.092383 9 C 0.092357 10 C -0.184794 13 C 0.092427 Electronic spatial extent (au): = 569.9610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6417 ZZ= -36.8761 XY= 0.0033 XZ= 2.0268 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3225 ZZ= 2.0880 XY= 0.0033 XZ= 2.0268 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0063 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0076 XXZ= -0.0021 XZZ= 0.0013 YZZ= 0.0018 YYZ= 0.0002 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7662 YYYY= -308.2114 ZZZZ= -86.4948 XXXY= 0.0232 XXXZ= 13.2462 YYYX= 0.0070 YYYZ= -0.0043 ZZZX= 2.6578 ZZZY= -0.0011 XXYY= -111.5026 XXZZ= -73.4823 YYZZ= -68.8237 XXYZ= -0.0015 YYXZ= 4.0285 ZZXY= 0.0010 N-N= 2.317468932566D+02 E-N=-1.001834353714D+03 KE= 2.312263743071D+02 Exact polarizability: 64.163 0.003 70.950 5.794 -0.002 49.764 Approx polarizability: 63.863 0.003 69.206 7.394 -0.002 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9466 -2.3522 -0.0002 0.0002 0.0004 3.7204 Low frequencies --- 4.6153 209.4891 395.6909 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0306125 2.5542374 0.4527522 Diagonal vibrational hyperpolarizability: -0.0127291 -0.0227401 -0.0005914 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9466 209.4890 395.6909 Red. masses -- 9.8827 2.2192 6.7630 Frc consts -- 3.8956 0.0574 0.6239 IR Inten -- 5.8331 1.5728 0.0000 Raman Activ -- 0.0002 0.0000 16.9650 Depolar (P) -- 0.2800 0.6645 0.3816 Depolar (U) -- 0.4375 0.7985 0.5524 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.0866 422.0386 497.0668 Red. masses -- 4.3761 1.9980 1.8039 Frc consts -- 0.4528 0.2097 0.2626 IR Inten -- 0.0001 6.3550 0.0000 Raman Activ -- 17.2421 0.0003 3.8806 Depolar (P) -- 0.7500 0.7499 0.5433 Depolar (U) -- 0.8571 0.8571 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9975 574.6571 876.1267 Red. masses -- 1.5777 2.6375 1.6025 Frc consts -- 0.2591 0.5132 0.7247 IR Inten -- 1.2868 0.0000 171.2489 Raman Activ -- 0.0000 36.1674 0.0017 Depolar (P) -- 0.7395 0.7494 0.7257 Depolar (U) -- 0.8502 0.8568 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6003 905.0359 909.5623 Red. masses -- 1.3911 1.1815 1.1446 Frc consts -- 0.6298 0.5702 0.5579 IR Inten -- 0.0303 30.1578 0.0002 Raman Activ -- 9.7627 0.0000 0.7402 Depolar (P) -- 0.7225 0.7143 0.7500 Depolar (U) -- 0.8389 0.8334 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.30 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 4 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 5 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 6 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0534 1087.2203 1097.1759 Red. masses -- 1.2972 1.9461 1.2734 Frc consts -- 0.7937 1.3554 0.9031 IR Inten -- 3.5007 0.0000 38.5151 Raman Activ -- 0.0000 36.2564 0.0001 Depolar (P) -- 0.1531 0.1281 0.5898 Depolar (U) -- 0.2656 0.2272 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 8 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 12 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 15 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3474 1135.3708 1137.0990 Red. masses -- 1.0525 1.7022 1.0261 Frc consts -- 0.7604 1.2928 0.7817 IR Inten -- 0.0007 4.2870 2.7702 Raman Activ -- 3.5531 0.0000 0.0000 Depolar (P) -- 0.7500 0.7456 0.1355 Depolar (U) -- 0.8571 0.8543 0.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 4 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 5 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.32 0.27 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8226 1221.8094 1247.1335 Red. masses -- 1.2574 1.1708 1.2331 Frc consts -- 1.0052 1.0297 1.1300 IR Inten -- 0.0001 0.0000 0.0001 Raman Activ -- 20.9388 12.5032 7.7196 Depolar (P) -- 0.6633 0.0856 0.7500 Depolar (U) -- 0.7976 0.1577 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1266.9195 1367.8435 1391.5510 Red. masses -- 1.3423 1.4597 1.8728 Frc consts -- 1.2694 1.6091 2.1367 IR Inten -- 6.2092 2.9334 0.0000 Raman Activ -- 0.0000 0.0000 23.8614 Depolar (P) -- 0.7291 0.1951 0.2104 Depolar (U) -- 0.8433 0.3265 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8939 1414.3875 1575.2350 Red. masses -- 1.3653 1.9623 1.4006 Frc consts -- 1.6036 2.3129 2.0476 IR Inten -- 0.0000 1.1737 4.9175 Raman Activ -- 26.1263 0.0001 0.0000 Depolar (P) -- 0.7500 0.6100 0.2486 Depolar (U) -- 0.8571 0.7578 0.3982 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9359 1677.6945 1679.4466 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8902 2.3754 2.0328 IR Inten -- 0.0000 0.1975 11.5157 Raman Activ -- 18.3319 0.0003 0.0000 Depolar (P) -- 0.7500 0.7072 0.7489 Depolar (U) -- 0.8571 0.8285 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 4 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6847 1732.0501 3299.2788 Red. masses -- 1.2186 2.5176 1.0605 Frc consts -- 2.0281 4.4500 6.8012 IR Inten -- 0.0000 0.0000 18.9886 Raman Activ -- 18.7427 3.3655 0.0121 Depolar (P) -- 0.7470 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.33 0.17 4 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 5 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.33 0.17 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 13 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7783 3304.0623 3306.1369 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8401 6.8077 IR Inten -- 0.0039 0.0015 42.1234 Raman Activ -- 48.6115 148.5011 0.0043 Depolar (P) -- 0.7500 0.2706 0.5484 Depolar (U) -- 0.8571 0.4260 0.7084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 4 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.11 0.32 -0.17 0.10 -0.30 0.15 -0.11 0.31 -0.16 12 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.33 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9159 3319.5071 3372.6247 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0347 7.4699 IR Inten -- 26.6210 0.0002 6.2450 Raman Activ -- 0.0016 320.5770 0.0026 Depolar (P) -- 0.1419 0.1409 0.5309 Depolar (U) -- 0.2486 0.2470 0.6936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 12 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.2489 3378.6089 3383.1224 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4945 7.4894 7.5001 IR Inten -- 0.0002 0.0016 43.2646 Raman Activ -- 124.7975 93.2354 0.0033 Depolar (P) -- 0.6437 0.7500 0.7430 Depolar (U) -- 0.7833 0.8571 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 4 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 12 1 -0.06 -0.03 -0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12666 447.56024 730.31874 X 0.99990 0.00023 0.01383 Y -0.00023 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19352 0.11860 Rotational constants (GHZ): 4.59074 4.03240 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.0 (Joules/Mol) 95.77031 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 569.31 602.97 607.22 715.17 (Kelvin) 759.67 826.80 1260.55 1261.23 1302.14 1308.66 1466.19 1564.27 1578.59 1593.22 1633.54 1636.03 1675.92 1757.91 1794.34 1822.81 1968.02 2002.13 2031.40 2034.99 2266.41 2310.58 2413.83 2416.35 2418.13 2492.03 4746.92 4747.64 4753.80 4756.79 4772.30 4776.02 4852.45 4860.54 4861.06 4867.55 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.851 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.890 7.782 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816785D-57 -57.087892 -131.449729 Total V=0 0.129465D+14 13.112153 30.191847 Vib (Bot) 0.217779D-69 -69.661984 -160.402646 Vib (Bot) 1 0.948293D+00 -0.023058 -0.053092 Vib (Bot) 2 0.451860D+00 -0.344996 -0.794384 Vib (Bot) 3 0.419274D+00 -0.377503 -0.869232 Vib (Bot) 4 0.415402D+00 -0.381532 -0.878510 Vib (Bot) 5 0.331506D+00 -0.479509 -1.104110 Vib (Bot) 6 0.303462D+00 -0.517896 -1.192499 Vib (Bot) 7 0.266588D+00 -0.574159 -1.322051 Vib (V=0) 0.345192D+01 0.538061 1.238930 Vib (V=0) 1 0.157204D+01 0.196462 0.452371 Vib (V=0) 2 0.117393D+01 0.069641 0.160354 Vib (V=0) 3 0.115253D+01 0.061651 0.141956 Vib (V=0) 4 0.115004D+01 0.060715 0.139801 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108488D+01 0.035383 0.081473 Vib (V=0) 7 0.106663D+01 0.028014 0.064504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128320D+06 5.108295 11.762283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003250 -0.000010085 -0.000077414 2 6 0.000069194 0.000003983 -0.000028577 3 1 -0.000007283 0.000003076 -0.000015474 4 1 -0.000008752 -0.000003533 0.000006449 5 6 -0.000016292 0.000008369 -0.000045519 6 1 -0.000003152 0.000001561 -0.000001031 7 1 -0.000011559 -0.000007727 0.000034662 8 1 -0.000012592 -0.000006983 0.000033184 9 6 -0.000021817 0.000008538 0.000069179 10 6 0.000040846 -0.000002071 0.000039502 11 1 -0.000010158 -0.000003145 0.000009994 12 1 -0.000010580 0.000001970 0.000003019 13 6 -0.000005324 -0.000011605 0.000009979 14 1 -0.000002156 -0.000000125 -0.000004851 15 1 0.000000625 0.000012449 -0.000015111 16 1 -0.000004247 0.000005329 -0.000017993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077414 RMS 0.000023819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068868 RMS 0.000010512 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 --- -0.05583 0.00386 0.00963 0.01227 0.01261 Eigenvalues --- 0.01451 0.01588 0.01992 0.02378 0.02511 Eigenvalues --- 0.02550 0.03261 0.03809 0.04126 0.04252 Eigenvalues --- 0.04858 0.05204 0.05486 0.05930 0.06154 Eigenvalues --- 0.06529 0.06879 0.07327 0.07958 0.08488 Eigenvalues --- 0.09846 0.10074 0.12626 0.32568 0.34606 Eigenvalues --- 0.34759 0.38683 0.38894 0.39104 0.39177 Eigenvalues --- 0.39529 0.39568 0.39676 0.39800 0.43076 Eigenvalues --- 0.45993 0.50537 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R1 R12 1 0.52164 -0.42200 -0.21223 -0.13774 -0.13774 D19 D63 R5 R15 D69 1 0.13556 0.13556 0.13330 0.13328 -0.11804 Angle between quadratic step and forces= 57.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018718 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00003 0.00000 0.00000 0.00000 2.62534 R2 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R4 3.81899 -0.00007 0.00000 -0.00092 -0.00092 3.81806 R5 2.62526 -0.00004 0.00000 0.00008 0.00008 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.44129 -0.00004 0.00000 -0.00075 -0.00075 5.44054 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 3.81924 0.00000 0.00000 -0.00117 -0.00117 3.81806 R11 4.97262 0.00002 0.00000 0.00054 0.00054 4.97317 R12 2.62532 0.00003 0.00000 0.00001 0.00001 2.62534 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.62522 -0.00001 0.00000 0.00012 0.00012 2.62534 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 A1 2.07705 0.00001 0.00000 0.00002 0.00002 2.07707 A2 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A3 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A4 1.98660 0.00000 0.00000 -0.00008 -0.00008 1.98651 A5 1.75551 -0.00002 0.00000 -0.00023 -0.00023 1.75528 A6 1.68292 0.00001 0.00000 0.00024 0.00024 1.68316 A7 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A8 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A9 1.17916 -0.00001 0.00000 -0.00004 -0.00004 1.17911 A10 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A11 1.17918 0.00001 0.00000 -0.00006 -0.00006 1.17911 A12 2.13778 0.00000 0.00000 -0.00012 -0.00012 2.13767 A13 2.07734 -0.00001 0.00000 -0.00026 -0.00026 2.07707 A14 2.07502 -0.00001 0.00000 -0.00027 -0.00028 2.07474 A15 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A16 1.98662 0.00000 0.00000 -0.00011 -0.00011 1.98651 A17 1.75477 0.00001 0.00000 0.00052 0.00052 1.75528 A18 1.68251 0.00001 0.00000 0.00065 0.00065 1.68316 A19 1.20160 -0.00001 0.00000 -0.00044 -0.00044 1.20116 A20 1.77761 -0.00001 0.00000 0.00001 0.00001 1.77762 A21 1.75538 -0.00001 0.00000 -0.00009 -0.00009 1.75528 A22 1.68311 0.00000 0.00000 0.00005 0.00005 1.68316 A23 2.07708 0.00001 0.00000 0.00000 0.00000 2.07707 A24 2.07465 0.00001 0.00000 0.00010 0.00010 2.07474 A25 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A26 1.17916 0.00000 0.00000 -0.00005 -0.00005 1.17911 A27 1.17922 0.00000 0.00000 -0.00010 -0.00010 1.17911 A28 2.13754 0.00000 0.00000 0.00012 0.00012 2.13767 A29 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A30 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A31 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A32 1.77756 -0.00001 0.00000 0.00006 0.00006 1.77762 A33 1.75488 0.00000 0.00000 0.00040 0.00040 1.75528 A34 1.68275 0.00001 0.00000 0.00041 0.00041 1.68316 A35 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A36 2.07495 0.00000 0.00000 -0.00021 -0.00021 2.07474 A37 1.98668 0.00000 0.00000 -0.00016 -0.00016 1.98651 A38 1.20150 0.00000 0.00000 -0.00034 -0.00034 1.20116 D1 -3.10290 0.00000 0.00000 0.00021 0.00021 -3.10268 D2 -0.31559 0.00000 0.00000 0.00002 0.00002 -0.31556 D3 -2.33970 0.00001 0.00000 0.00017 0.00017 -2.33952 D4 0.62477 0.00000 0.00000 0.00026 0.00026 0.62503 D5 -2.87111 0.00000 0.00000 0.00007 0.00007 -2.87103 D6 1.38797 0.00000 0.00000 0.00022 0.00022 1.38819 D7 -1.19483 -0.00002 0.00000 -0.00005 -0.00005 -1.19487 D8 1.59248 -0.00001 0.00000 -0.00024 -0.00024 1.59224 D9 -0.43163 -0.00001 0.00000 -0.00009 -0.00009 -0.43172 D10 0.95946 0.00000 0.00000 0.00004 0.00004 0.95950 D11 3.10452 0.00000 0.00000 0.00001 0.00001 3.10453 D12 -1.15831 0.00000 0.00000 -0.00008 -0.00008 -1.15839 D13 3.10455 0.00000 0.00000 -0.00001 -0.00001 3.10453 D14 -1.03357 0.00000 0.00000 -0.00005 -0.00005 -1.03362 D15 0.98678 0.00000 0.00000 -0.00013 -0.00013 0.98664 D16 -1.15831 0.00000 0.00000 -0.00009 -0.00009 -1.15839 D17 0.98676 0.00000 0.00000 -0.00012 -0.00012 0.98664 D18 3.00711 -0.00001 0.00000 -0.00021 -0.00021 3.00690 D19 3.10207 0.00001 0.00000 0.00061 0.00061 3.10268 D20 -0.62442 -0.00001 0.00000 -0.00061 -0.00061 -0.62503 D21 1.19480 0.00000 0.00000 0.00008 0.00008 1.19487 D22 0.31475 0.00000 0.00000 0.00082 0.00082 0.31556 D23 2.87145 -0.00001 0.00000 -0.00041 -0.00041 2.87103 D24 -1.59252 0.00000 0.00000 0.00028 0.00028 -1.59224 D25 2.33888 0.00001 0.00000 0.00065 0.00065 2.33952 D26 -1.38761 -0.00001 0.00000 -0.00058 -0.00058 -1.38819 D27 0.43161 0.00000 0.00000 0.00011 0.00011 0.43172 D28 0.70022 -0.00001 0.00000 -0.00004 -0.00004 0.70018 D29 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D30 -1.22075 0.00000 0.00000 0.00005 0.00005 -1.22071 D31 -3.14152 -0.00001 0.00000 -0.00007 -0.00007 3.14159 D32 -0.70025 -0.00001 0.00000 0.00007 0.00007 -0.70018 D33 1.22069 0.00000 0.00000 0.00001 0.00001 1.22071 D34 -1.22068 0.00000 0.00000 -0.00002 -0.00002 -1.22071 D35 1.22059 0.00000 0.00000 0.00012 0.00012 1.22071 D36 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D37 -2.29930 0.00000 0.00000 -0.00026 -0.00026 -2.29956 D38 1.39904 0.00002 0.00000 0.00096 0.00096 1.40001 D39 -0.37937 0.00000 0.00000 0.00001 0.00001 -0.37936 D40 -0.95945 0.00000 0.00000 -0.00005 -0.00005 -0.95950 D41 -3.10443 -0.00001 0.00000 -0.00011 -0.00011 -3.10453 D42 1.15852 -0.00001 0.00000 -0.00013 -0.00013 1.15839 D43 -3.10456 0.00000 0.00000 0.00003 0.00003 -3.10453 D44 1.03364 0.00000 0.00000 -0.00002 -0.00002 1.03362 D45 -0.98659 0.00000 0.00000 -0.00005 -0.00005 -0.98664 D46 1.15853 0.00000 0.00000 -0.00014 -0.00014 1.15839 D47 -0.98645 -0.00001 0.00000 -0.00019 -0.00019 -0.98664 D48 -3.00669 -0.00001 0.00000 -0.00021 -0.00021 -3.00690 D49 0.82318 0.00000 0.00000 -0.00032 -0.00032 0.82285 D50 -0.43163 -0.00001 0.00000 -0.00008 -0.00008 -0.43172 D51 -1.19500 -0.00001 0.00000 0.00013 0.00013 -1.19487 D52 1.59220 -0.00001 0.00000 0.00004 0.00004 1.59224 D53 -2.33955 0.00000 0.00000 0.00002 0.00002 -2.33952 D54 -3.10292 0.00001 0.00000 0.00024 0.00024 -3.10268 D55 -0.31572 0.00001 0.00000 0.00015 0.00015 -0.31556 D56 1.38817 0.00000 0.00000 0.00002 0.00002 1.38819 D57 0.62480 0.00000 0.00000 0.00023 0.00023 0.62503 D58 -2.87118 0.00000 0.00000 0.00015 0.00015 -2.87103 D59 0.43160 0.00000 0.00000 0.00011 0.00011 0.43172 D60 2.33893 0.00000 0.00000 0.00060 0.00060 2.33952 D61 -1.38785 0.00000 0.00000 -0.00034 -0.00034 -1.38819 D62 1.19495 -0.00001 0.00000 -0.00008 -0.00008 1.19487 D63 3.10228 0.00000 0.00000 0.00041 0.00041 3.10268 D64 -0.62450 -0.00001 0.00000 -0.00053 -0.00053 -0.62503 D65 -1.59226 0.00000 0.00000 0.00001 0.00001 -1.59224 D66 0.31507 0.00000 0.00000 0.00050 0.00050 0.31556 D67 2.87147 -0.00001 0.00000 -0.00044 -0.00044 2.87103 D68 -0.37939 0.00000 0.00000 0.00003 0.00003 -0.37936 D69 -2.29930 0.00001 0.00000 -0.00026 -0.00026 -2.29956 D70 1.39936 0.00001 0.00000 0.00064 0.00064 1.40001 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.036604D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(2,10) 2.8794 -DE/DX = 0.0 ! ! R8 R(5,7) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,13) 2.0211 -DE/DX = 0.0 ! ! R11 R(7,15) 2.6314 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0063 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8713 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8498 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8236 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5834 -DE/DX = 0.0 ! ! A6 A(4,1,9) 96.4244 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.507 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.192 -DE/DX = 0.0 ! ! A9 A(1,2,10) 67.5608 -DE/DX = 0.0 ! ! A10 A(5,2,6) 118.1885 -DE/DX = 0.0 ! ! A11 A(5,2,10) 67.562 -DE/DX = 0.0 ! ! A12 A(6,2,10) 122.486 -DE/DX = 0.0 ! ! A13 A(2,5,7) 119.0227 -DE/DX = 0.0 ! ! A14 A(2,5,8) 118.8899 -DE/DX = 0.0 ! ! A15 A(2,5,13) 101.849 -DE/DX = 0.0 ! ! A16 A(7,5,8) 113.8251 -DE/DX = 0.0 ! ! A17 A(7,5,13) 100.5407 -DE/DX = 0.0 ! ! A18 A(8,5,13) 96.4009 -DE/DX = 0.0 ! ! A19 A(5,7,15) 68.8464 -DE/DX = 0.0 ! ! A20 A(1,9,10) 101.8498 -DE/DX = 0.0 ! ! A21 A(1,9,11) 100.5757 -DE/DX = 0.0 ! ! A22 A(1,9,12) 96.4348 -DE/DX = 0.0 ! ! A23 A(10,9,11) 119.0077 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.8686 -DE/DX = 0.0 ! ! A25 A(11,9,12) 113.8233 -DE/DX = 0.0 ! ! A26 A(2,10,9) 67.5611 -DE/DX = 0.0 ! ! A27 A(2,10,13) 67.5643 -DE/DX = 0.0 ! ! A28 A(2,10,14) 122.4722 -DE/DX = 0.0 ! ! A29 A(9,10,13) 120.5024 -DE/DX = 0.0 ! ! A30 A(9,10,14) 118.1929 -DE/DX = 0.0 ! ! A31 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A32 A(5,13,10) 101.8469 -DE/DX = 0.0 ! ! A33 A(5,13,15) 100.5473 -DE/DX = 0.0 ! ! A34 A(5,13,16) 96.4146 -DE/DX = 0.0 ! ! A35 A(10,13,15) 119.0139 -DE/DX = 0.0 ! ! A36 A(10,13,16) 118.886 -DE/DX = 0.0 ! ! A37 A(15,13,16) 113.8281 -DE/DX = 0.0 ! ! A38 A(7,15,13) 68.841 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7829 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0819 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -134.0548 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 35.7968 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -164.5022 -DE/DX = 0.0 ! ! D6 D(4,1,2,10) 79.5249 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -68.4586 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 91.2424 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) -24.7305 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 54.9729 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 177.8762 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) -66.3665 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) 177.8775 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) -59.2192 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) 56.5381 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -66.366 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) 56.5372 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) 172.2945 -DE/DX = 0.0 ! ! D19 D(1,2,5,7) 177.7355 -DE/DX = 0.0 ! ! D20 D(1,2,5,8) -35.7766 -DE/DX = 0.0 ! ! D21 D(1,2,5,13) 68.4569 -DE/DX = 0.0 ! ! D22 D(6,2,5,7) 18.0338 -DE/DX = 0.0 ! ! D23 D(6,2,5,8) 164.5217 -DE/DX = 0.0 ! ! D24 D(6,2,5,13) -91.2448 -DE/DX = 0.0 ! ! D25 D(10,2,5,7) 134.0079 -DE/DX = 0.0 ! ! D26 D(10,2,5,8) -79.5042 -DE/DX = 0.0 ! ! D27 D(10,2,5,13) 24.7292 -DE/DX = 0.0 ! ! D28 D(1,2,10,9) 40.1194 -DE/DX = 0.0 ! ! D29 D(1,2,10,13) 179.994 -DE/DX = 0.0 ! ! D30 D(1,2,10,14) -69.9441 -DE/DX = 0.0 ! ! D31 D(5,2,10,9) 180.0042 -DE/DX = 0.0 ! ! D32 D(5,2,10,13) -40.1212 -DE/DX = 0.0 ! ! D33 D(5,2,10,14) 69.9407 -DE/DX = 0.0 ! ! D34 D(6,2,10,9) -69.94 -DE/DX = 0.0 ! ! D35 D(6,2,10,13) 69.9346 -DE/DX = 0.0 ! ! D36 D(6,2,10,14) 179.9965 -DE/DX = 0.0 ! ! D37 D(2,5,7,15) -131.7404 -DE/DX = 0.0 ! ! D38 D(8,5,7,15) 80.1594 -DE/DX = 0.0 ! ! D39 D(13,5,7,15) -21.7362 -DE/DX = 0.0 ! ! D40 D(2,5,13,10) -54.9722 -DE/DX = 0.0 ! ! D41 D(2,5,13,15) -177.8706 -DE/DX = 0.0 ! ! D42 D(2,5,13,16) 66.3785 -DE/DX = 0.0 ! ! D43 D(7,5,13,10) -177.8784 -DE/DX = 0.0 ! ! D44 D(7,5,13,15) 59.2232 -DE/DX = 0.0 ! ! D45 D(7,5,13,16) -56.5277 -DE/DX = 0.0 ! ! D46 D(8,5,13,10) 66.3788 -DE/DX = 0.0 ! ! D47 D(8,5,13,15) -56.5196 -DE/DX = 0.0 ! ! D48 D(8,5,13,16) -172.2705 -DE/DX = 0.0 ! ! D49 D(5,7,15,13) 47.1645 -DE/DX = 0.0 ! ! D50 D(1,9,10,2) -24.7306 -DE/DX = 0.0 ! ! D51 D(1,9,10,13) -68.4685 -DE/DX = 0.0 ! ! D52 D(1,9,10,14) 91.2263 -DE/DX = 0.0 ! ! D53 D(11,9,10,2) -134.0462 -DE/DX = 0.0 ! ! D54 D(11,9,10,13) -177.7841 -DE/DX = 0.0 ! ! D55 D(11,9,10,14) -18.0893 -DE/DX = 0.0 ! ! D56 D(12,9,10,2) 79.5363 -DE/DX = 0.0 ! ! D57 D(12,9,10,13) 35.7984 -DE/DX = 0.0 ! ! D58 D(12,9,10,14) -164.5068 -DE/DX = 0.0 ! ! D59 D(2,10,13,5) 24.729 -DE/DX = 0.0 ! ! D60 D(2,10,13,15) 134.0108 -DE/DX = 0.0 ! ! D61 D(2,10,13,16) -79.5181 -DE/DX = 0.0 ! ! D62 D(9,10,13,5) 68.4657 -DE/DX = 0.0 ! ! D63 D(9,10,13,15) 177.7474 -DE/DX = 0.0 ! ! D64 D(9,10,13,16) -35.7814 -DE/DX = 0.0 ! ! D65 D(14,10,13,5) -91.2297 -DE/DX = 0.0 ! ! D66 D(14,10,13,15) 18.052 -DE/DX = 0.0 ! ! D67 D(14,10,13,16) 164.5232 -DE/DX = 0.0 ! ! D68 D(5,13,15,7) -21.7375 -DE/DX = 0.0 ! ! D69 D(10,13,15,7) -131.74 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:19:09 2013.