Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3536. 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 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.ch k Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.89713 -0.04477 -0.46858 C 1.92613 1.17338 0.19731 H 1.84088 -0.02906 -1.54254 H 1.89377 2.10296 -0.3361 H 1.98196 1.2191 1.26881 C 1.93598 -1.28186 0.16089 H 1.99231 -1.3589 1.23056 H 1.91103 -2.19544 -0.39987 C -0.228 0.00644 0.40319 C -0.228 1.2342 -0.24545 H -0.228 0.00644 1.47873 H -0.228 2.15589 0.30244 H -0.228 1.29559 -1.31761 C -0.228 -1.22133 -0.24545 H -0.228 -1.28271 -1.31761 H -0.228 -2.14302 0.30244 Add virtual bond connecting atoms C9 and C1 Dist= 4.34D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and H4 Dist= 4.34D+00. Add virtual bond connecting atoms H12 and H4 Dist= 4.19D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 2 10 2.2000 B B 6 14 2.2000 B B 2 10 F B 6 14 F Iteration 1 RMS(Cart)= 0.00047972 RMS(Int)= 0.00022892 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022892 Iteration 1 RMS(Cart)= 0.00012392 RMS(Int)= 0.00006356 Iteration 2 RMS(Cart)= 0.00003360 RMS(Int)= 0.00006965 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00007415 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00007634 Iteration 5 RMS(Cart)= 0.00000222 RMS(Int)= 0.00007748 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00007811 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00007846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 estimate D2E/DX2 ! ! R2 R(1,3) 1.0755 estimate D2E/DX2 ! ! R3 R(1,6) 1.3884 estimate D2E/DX2 ! ! R4 R(1,9) 2.2968 estimate D2E/DX2 ! ! R5 R(2,4) 1.0722 estimate D2E/DX2 ! ! R6 R(2,5) 1.0739 estimate D2E/DX2 ! ! R7 R(2,10) 2.2 Frozen ! ! R8 R(4,10) 2.2946 estimate D2E/DX2 ! ! R9 R(4,12) 2.2166 estimate D2E/DX2 ! ! R10 R(6,7) 1.0739 estimate D2E/DX2 ! ! R11 R(6,8) 1.0722 estimate D2E/DX2 ! ! R12 R(6,14) 2.2 Frozen ! ! R13 R(9,10) 1.3887 estimate D2E/DX2 ! ! R14 R(9,11) 1.0755 estimate D2E/DX2 ! ! R15 R(9,14) 1.3885 estimate D2E/DX2 ! ! R16 R(10,12) 1.0723 estimate D2E/DX2 ! ! R17 R(10,13) 1.0739 estimate D2E/DX2 ! ! R18 R(14,15) 1.0739 estimate D2E/DX2 ! ! R19 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8544 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.3049 estimate D2E/DX2 ! ! A3 A(2,1,9) 79.5125 estimate D2E/DX2 ! ! A4 A(3,1,6) 117.8407 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.2937 estimate D2E/DX2 ! ! A6 A(6,1,9) 82.7071 estimate D2E/DX2 ! ! A7 A(1,2,4) 121.4222 estimate D2E/DX2 ! ! A8 A(1,2,5) 121.1275 estimate D2E/DX2 ! ! A9 A(1,2,10) 84.6623 estimate D2E/DX2 ! ! A10 A(4,2,5) 117.4503 estimate D2E/DX2 ! ! A11 A(5,2,10) 104.5081 estimate D2E/DX2 ! ! A12 A(2,4,12) 84.6189 estimate D2E/DX2 ! ! A13 A(1,6,7) 121.1222 estimate D2E/DX2 ! ! A14 A(1,6,8) 121.4241 estimate D2E/DX2 ! ! A15 A(1,6,14) 82.2424 estimate D2E/DX2 ! ! A16 A(7,6,8) 117.4537 estimate D2E/DX2 ! ! A17 A(7,6,14) 103.7165 estimate D2E/DX2 ! ! A18 A(8,6,14) 84.473 estimate D2E/DX2 ! ! A19 A(1,9,10) 80.947 estimate D2E/DX2 ! ! A20 A(1,9,11) 112.3106 estimate D2E/DX2 ! ! A21 A(1,9,14) 78.6056 estimate D2E/DX2 ! ! A22 A(10,9,11) 117.8541 estimate D2E/DX2 ! ! A23 A(10,9,14) 124.3044 estimate D2E/DX2 ! ! A24 A(11,9,14) 117.8416 estimate D2E/DX2 ! ! A25 A(2,10,9) 83.1776 estimate D2E/DX2 ! ! A26 A(2,10,12) 85.4706 estimate D2E/DX2 ! ! A27 A(2,10,13) 101.6853 estimate D2E/DX2 ! ! A28 A(4,10,9) 110.6646 estimate D2E/DX2 ! ! A29 A(4,10,13) 86.5009 estimate D2E/DX2 ! ! A30 A(9,10,12) 121.4211 estimate D2E/DX2 ! ! A31 A(9,10,13) 121.1274 estimate D2E/DX2 ! ! A32 A(12,10,13) 117.4515 estimate D2E/DX2 ! ! A33 A(6,14,9) 86.4853 estimate D2E/DX2 ! ! A34 A(6,14,15) 100.5165 estimate D2E/DX2 ! ! A35 A(6,14,16) 83.2075 estimate D2E/DX2 ! ! A36 A(9,14,15) 121.1232 estimate D2E/DX2 ! ! A37 A(9,14,16) 121.4237 estimate D2E/DX2 ! ! A38 A(15,14,16) 117.453 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0158 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9991 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 76.2597 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -179.9633 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 0.02 estimate D2E/DX2 ! ! D6 D(6,1,2,10) -103.7193 estimate D2E/DX2 ! ! D7 D(9,1,2,4) -106.3777 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 73.6055 estimate D2E/DX2 ! ! D9 D(9,1,2,10) -30.1338 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9938 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 101.3638 estimate D2E/DX2 ! ! D13 D(3,1,6,7) -179.994 estimate D2E/DX2 ! ! D14 D(3,1,6,8) 0.0147 estimate D2E/DX2 ! ! D15 D(3,1,6,14) -78.6153 estimate D2E/DX2 ! ! D16 D(9,1,6,7) -71.9879 estimate D2E/DX2 ! ! D17 D(9,1,6,8) 108.0208 estimate D2E/DX2 ! ! D18 D(9,1,6,14) 29.3908 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 53.309 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -63.1794 estimate D2E/DX2 ! ! D21 D(2,1,9,14) -178.7911 estimate D2E/DX2 ! ! D22 D(3,1,9,10) -62.7078 estimate D2E/DX2 ! ! D23 D(3,1,9,11) -179.1962 estimate D2E/DX2 ! ! D24 D(3,1,9,14) 65.1921 estimate D2E/DX2 ! ! D25 D(6,1,9,10) -179.7109 estimate D2E/DX2 ! ! D26 D(6,1,9,11) 63.8006 estimate D2E/DX2 ! ! D27 D(6,1,9,14) -51.8111 estimate D2E/DX2 ! ! D28 D(1,2,4,12) 102.7632 estimate D2E/DX2 ! ! D29 D(5,2,4,12) -77.2207 estimate D2E/DX2 ! ! D30 D(1,2,10,9) 55.3133 estimate D2E/DX2 ! ! D31 D(1,2,10,12) 177.7362 estimate D2E/DX2 ! ! D32 D(1,2,10,13) -65.1445 estimate D2E/DX2 ! ! D33 D(5,2,10,9) -65.4919 estimate D2E/DX2 ! ! D34 D(5,2,10,12) 56.931 estimate D2E/DX2 ! ! D35 D(5,2,10,13) 174.0503 estimate D2E/DX2 ! ! D36 D(2,4,10,12) 115.8527 estimate D2E/DX2 ! ! D37 D(1,6,14,9) -53.781 estimate D2E/DX2 ! ! D38 D(1,6,14,15) 67.2364 estimate D2E/DX2 ! ! D39 D(1,6,14,16) -176.0134 estimate D2E/DX2 ! ! D40 D(7,6,14,9) 66.4642 estimate D2E/DX2 ! ! D41 D(7,6,14,15) -172.5184 estimate D2E/DX2 ! ! D42 D(7,6,14,16) -55.7682 estimate D2E/DX2 ! ! D43 D(8,6,14,9) -176.5889 estimate D2E/DX2 ! ! D44 D(8,6,14,15) -55.5715 estimate D2E/DX2 ! ! D45 D(8,6,14,16) 61.1787 estimate D2E/DX2 ! ! D46 D(1,9,10,2) -30.082 estimate D2E/DX2 ! ! D47 D(1,9,10,4) -29.2421 estimate D2E/DX2 ! ! D48 D(1,9,10,12) -110.5099 estimate D2E/DX2 ! ! D49 D(1,9,10,13) 69.4756 estimate D2E/DX2 ! ! D50 D(11,9,10,2) 80.4415 estimate D2E/DX2 ! ! D51 D(11,9,10,4) 81.2814 estimate D2E/DX2 ! ! D52 D(11,9,10,12) 0.0136 estimate D2E/DX2 ! ! D53 D(11,9,10,13) 179.9991 estimate D2E/DX2 ! ! D54 D(14,9,10,2) -99.5405 estimate D2E/DX2 ! ! D55 D(14,9,10,4) -98.7005 estimate D2E/DX2 ! ! D56 D(14,9,10,12) -179.9683 estimate D2E/DX2 ! ! D57 D(14,9,10,13) 0.0172 estimate D2E/DX2 ! ! D58 D(1,9,14,6) 29.5339 estimate D2E/DX2 ! ! D59 D(1,9,14,15) -70.6335 estimate D2E/DX2 ! ! D60 D(1,9,14,16) 109.3744 estimate D2E/DX2 ! ! D61 D(10,9,14,6) 100.1552 estimate D2E/DX2 ! ! D62 D(10,9,14,15) -0.0122 estimate D2E/DX2 ! ! D63 D(10,9,14,16) 179.9956 estimate D2E/DX2 ! ! D64 D(11,9,14,6) -79.8267 estimate D2E/DX2 ! ! D65 D(11,9,14,15) -179.9941 estimate D2E/DX2 ! ! D66 D(11,9,14,16) 0.0137 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896712 -0.044787 -0.468660 2 6 0 1.926128 1.173388 0.197329 3 1 0 1.840502 -0.029132 -1.542619 4 1 0 1.893874 2.102992 -0.336038 5 1 0 1.981923 1.219091 1.268827 6 6 0 1.934673 -1.281781 0.160684 7 1 0 1.990815 -1.358852 1.230365 8 1 0 1.909327 -2.195331 -0.400105 9 6 0 -0.227527 0.006387 0.403271 10 6 0 -0.227986 1.234193 -0.245478 11 1 0 -0.227526 0.006332 1.478814 12 1 0 -0.228112 2.155912 0.302403 13 1 0 -0.227995 1.295569 -1.317645 14 6 0 -0.226707 -1.221327 -0.245249 15 1 0 -0.226573 -1.282748 -1.317413 16 1 0 -0.226310 -2.142993 0.302687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388653 0.000000 3 H 1.075543 2.116791 0.000000 4 H 2.151872 1.072234 2.450436 0.000000 5 H 2.150234 1.073922 3.079332 1.834291 0.000000 6 C 1.388405 2.455457 2.116422 3.421270 2.735794 7 H 2.149955 2.735614 3.078992 3.800971 2.578245 8 H 2.151673 3.421327 2.449999 4.298829 3.801168 9 C 2.296796 2.458156 2.839805 3.072893 2.664865 10 C 2.489968 2.199996 2.749037 2.294624 2.679001 11 H 2.882300 2.764498 3.661564 3.491419 2.529139 12 H 3.154757 2.370051 3.529545 2.216581 2.587637 13 H 2.651737 2.636346 2.466602 2.473421 3.402855 14 C 2.437841 3.250421 2.716220 3.944136 3.622998 15 H 2.600244 3.600162 2.427977 4.113712 4.222001 16 H 3.082964 3.955056 3.485007 4.788689 4.136826 6 7 8 9 10 6 C 0.000000 7 H 1.073922 0.000000 8 H 1.072241 1.834330 0.000000 9 C 2.528504 2.732947 3.171612 0.000000 10 C 3.342482 3.718208 4.043965 1.388663 0.000000 11 H 2.841092 2.616579 3.597749 1.075543 2.116797 12 H 4.063921 4.258910 4.898518 2.151891 1.072259 13 H 3.674959 4.296675 4.194807 2.150242 1.073922 14 C 2.200001 2.667162 2.352723 1.388475 2.455521 15 H 2.618350 3.378427 2.497265 2.150029 2.735697 16 H 2.330601 2.528063 2.248911 2.151733 3.421385 11 12 13 14 15 11 H 0.000000 12 H 2.450437 0.000000 13 H 3.079337 1.834325 0.000000 14 C 2.116493 3.421356 2.735836 0.000000 15 H 3.079061 3.801078 2.578317 1.073922 0.000000 16 H 2.450076 4.298906 3.801208 1.072241 1.834324 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 0.210372 1.016407 -0.464986 2 6 0 -0.984945 1.281704 0.190142 3 1 0 0.187988 0.932473 -1.537016 4 1 0 -1.903908 1.399864 -0.349516 5 1 0 -1.023004 1.376081 1.259231 6 6 0 1.432550 0.851945 0.172903 7 1 0 1.515367 0.924753 1.241148 8 1 0 2.328546 0.647963 -0.379622 9 6 0 -0.220958 -1.038341 0.466268 10 6 0 -1.427357 -0.839196 -0.192005 11 1 0 -0.223944 -1.006870 1.541347 12 1 0 -2.335894 -0.659192 0.348272 13 1 0 -1.484721 -0.859660 -1.264199 14 6 0 0.989084 -1.275086 -0.172177 15 1 0 1.052577 -1.317269 -1.243391 16 1 0 1.894518 -1.422740 0.382880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344571 4.2922786 2.6270744 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 234.6936852867 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= 8.48D-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=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) = -231.519982553 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0008 ********************************************************************** 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 -- -11.17380 -11.17142 -11.16700 -11.16671 -11.15604 Alpha occ. eigenvalues -- -11.15365 -1.11405 -1.02064 -0.95869 -0.86990 Alpha occ. eigenvalues -- -0.76661 -0.76301 -0.64952 -0.63585 -0.61419 Alpha occ. eigenvalues -- -0.58779 -0.54900 -0.51781 -0.51192 -0.49861 Alpha occ. eigenvalues -- -0.49406 -0.27901 -0.25911 Alpha virt. eigenvalues -- 0.12839 0.20061 0.26126 0.26384 0.27240 Alpha virt. eigenvalues -- 0.30199 0.31805 0.33586 0.36644 0.37553 Alpha virt. eigenvalues -- 0.37996 0.38217 0.43975 0.52645 0.55179 Alpha virt. eigenvalues -- 0.56874 0.62280 0.87455 0.88415 0.92645 Alpha virt. eigenvalues -- 0.94040 0.96961 1.01797 1.03543 1.07130 Alpha virt. eigenvalues -- 1.07192 1.08666 1.09289 1.15754 1.18240 Alpha virt. eigenvalues -- 1.23707 1.29296 1.29746 1.33055 1.35042 Alpha virt. eigenvalues -- 1.35237 1.38807 1.41426 1.42100 1.42744 Alpha virt. eigenvalues -- 1.47585 1.55076 1.58243 1.66702 1.77293 Alpha virt. eigenvalues -- 1.83573 1.84396 2.10629 2.21275 2.36070 Alpha virt. eigenvalues -- 2.56605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.488560 0.486465 0.406277 -0.046478 -0.052237 0.482288 2 C 0.486465 5.392984 -0.038283 0.395544 0.398328 -0.092094 3 H 0.406277 -0.038283 0.446762 -0.001287 0.001847 -0.038614 4 H -0.046478 0.395544 -0.001287 0.453717 -0.020111 0.002460 5 H -0.052237 0.398328 0.001847 -0.020111 0.461840 0.001631 6 C 0.482288 -0.092094 -0.038614 0.002460 0.001631 5.366341 7 H -0.051948 0.001727 0.001841 0.000010 0.001429 0.397395 8 H -0.046584 0.002466 -0.001290 -0.000044 0.000011 0.394375 9 C -0.221871 -0.098269 -0.000143 -0.000244 -0.000422 -0.083313 10 C -0.087587 0.020584 0.000512 -0.011367 -0.006296 -0.015113 11 H 0.000279 0.000787 0.000055 0.000077 0.000498 0.001007 12 H 0.000604 -0.009177 0.000077 -0.002493 -0.000015 0.000032 13 H -0.000844 -0.007599 0.000702 -0.000231 0.000319 0.000390 14 C -0.098305 -0.022188 0.000306 0.000129 0.000512 0.021197 15 H -0.001602 0.000575 0.000580 -0.000004 -0.000001 -0.008474 16 H -0.000080 0.000100 0.000096 0.000000 0.000000 -0.009641 7 8 9 10 11 12 1 C -0.051948 -0.046584 -0.221871 -0.087587 0.000279 0.000604 2 C 0.001727 0.002466 -0.098269 0.020584 0.000787 -0.009177 3 H 0.001841 -0.001290 -0.000143 0.000512 0.000055 0.000077 4 H 0.000010 -0.000044 -0.000244 -0.011367 0.000077 -0.002493 5 H 0.001429 0.000011 -0.000422 -0.006296 0.000498 -0.000015 6 C 0.397395 0.394375 -0.083313 -0.015113 0.001007 0.000032 7 H 0.460040 -0.020265 -0.000028 0.000340 0.000537 0.000001 8 H -0.020265 0.451971 0.000571 0.000049 0.000047 0.000000 9 C -0.000028 0.000571 5.477594 0.482998 0.406313 -0.045715 10 C 0.000340 0.000049 0.482998 5.377162 -0.038515 0.393615 11 H 0.000537 0.000047 0.406313 -0.038515 0.446113 -0.001337 12 H 0.000001 0.000000 -0.045715 0.393615 -0.001337 0.449508 13 H 0.000001 -0.000001 -0.051869 0.397040 0.001832 -0.020271 14 C -0.006272 -0.010021 0.486030 -0.094153 -0.037763 0.002458 15 H 0.000344 -0.000129 -0.052643 0.001820 0.001846 0.000011 16 H -0.000163 -0.002308 -0.045711 0.002468 -0.001370 -0.000043 13 14 15 16 1 C -0.000844 -0.098305 -0.001602 -0.000080 2 C -0.007599 -0.022188 0.000575 0.000100 3 H 0.000702 0.000306 0.000580 0.000096 4 H -0.000231 0.000129 -0.000004 0.000000 5 H 0.000319 0.000512 -0.000001 0.000000 6 C 0.000390 0.021197 -0.008474 -0.009641 7 H 0.000001 -0.006272 0.000344 -0.000163 8 H -0.000001 -0.010021 -0.000129 -0.002308 9 C -0.051869 0.486030 -0.052643 -0.045711 10 C 0.397040 -0.094153 0.001820 0.002468 11 H 0.001832 -0.037763 0.001846 -0.001370 12 H -0.020271 0.002458 0.000011 -0.000043 13 H 0.460673 0.001886 0.001386 0.000010 14 C 0.001886 5.399250 0.398784 0.394857 15 H 0.001386 0.398784 0.464833 -0.020193 16 H 0.000010 0.394857 -0.020193 0.451183 Mulliken charges: 1 1 C -0.256936 2 C -0.431950 3 H 0.220560 4 H 0.230323 5 H 0.212668 6 C -0.419866 7 H 0.215011 8 H 0.231152 9 C -0.253277 10 C -0.423554 11 H 0.219594 12 H 0.232746 13 H 0.216575 14 C -0.436707 15 H 0.212865 16 H 0.230796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036376 2 C 0.011041 6 C 0.026298 9 C -0.033683 10 C 0.025766 14 C 0.006954 Electronic spatial extent (au): = 550.4840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0322 Y= 0.0022 Z= 0.0071 Tot= 0.0331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3224 YY= -48.0591 ZZ= -35.6809 XY= -2.0105 XZ= 0.3149 YZ= 1.3368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3650 YY= -8.3717 ZZ= 4.0066 XY= -2.0105 XZ= 0.3149 YZ= 1.3368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2152 YYY= 0.1097 ZZZ= 0.0369 XYY= 0.0783 XXY= -0.1058 XXZ= 0.0677 XZZ= 0.0130 YZZ= 0.0087 YYZ= 0.5695 XYZ= 0.0656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.3920 YYYY= -370.2771 ZZZZ= -91.9242 XXXY= -9.1589 XXXZ= -0.2919 YYYX= -7.5188 YYYZ= 5.3457 ZZZX= 0.7488 ZZZY= 3.2404 XXYY= -115.8579 XXZZ= -69.7773 YYZZ= -68.8928 XXYZ= -0.2906 YYXZ= 1.3673 ZZXY= -0.9325 N-N= 2.346936852867D+02 E-N=-1.007615182786D+03 KE= 2.313446358061D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.127568989 0.000761746 0.005347543 2 6 -0.011176413 -0.021308794 -0.030829355 3 1 -0.000802259 -0.000010469 0.001501949 4 1 0.016206954 -0.001384766 -0.000792767 5 1 0.001837340 0.000713301 -0.001348836 6 6 -0.016871991 0.025104784 -0.028630448 7 1 0.002268205 -0.000282373 -0.001206894 8 1 0.013951225 0.001332260 -0.000545655 9 6 -0.123872461 -0.000659163 -0.007206440 10 6 0.014034029 -0.025004828 0.031614549 11 1 0.001235702 0.000047423 -0.001185079 12 1 -0.013675520 -0.001420562 0.000058766 13 1 -0.003432671 0.000703319 0.001283189 14 6 0.011856646 0.021013666 0.030182375 15 1 -0.004274111 -0.001028773 0.001516461 16 1 -0.014853664 0.001423227 0.000240641 ------------------------------------------------------------------- Cartesian Forces: Max 0.127568989 RMS 0.028579593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054205516 RMS 0.009661074 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01128 0.02219 0.02882 0.03387 0.03481 Eigenvalues --- 0.03667 0.03931 0.04109 0.04335 0.04571 Eigenvalues --- 0.04696 0.05015 0.05531 0.06625 0.07414 Eigenvalues --- 0.07658 0.07890 0.07984 0.08177 0.08494 Eigenvalues --- 0.08783 0.08836 0.10196 0.11170 0.13302 Eigenvalues --- 0.15588 0.33152 0.34523 0.36538 0.36538 Eigenvalues --- 0.36739 0.36739 0.36739 0.36739 0.36948 Eigenvalues --- 0.36948 0.38701 0.41022 0.42603 0.43728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.05782964D-02 EMin= 1.12777600D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.03019215 RMS(Int)= 0.00194476 Iteration 2 RMS(Cart)= 0.00172520 RMS(Int)= 0.00070624 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00070624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070624 Iteration 1 RMS(Cart)= 0.00015750 RMS(Int)= 0.00010432 Iteration 2 RMS(Cart)= 0.00004700 RMS(Int)= 0.00011514 Iteration 3 RMS(Cart)= 0.00001919 RMS(Int)= 0.00012604 Iteration 4 RMS(Cart)= 0.00001007 RMS(Int)= 0.00013287 Iteration 5 RMS(Cart)= 0.00000571 RMS(Int)= 0.00013696 Iteration 6 RMS(Cart)= 0.00000328 RMS(Int)= 0.00013937 Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.00014077 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00014158 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 -0.02531 0.00000 -0.03352 -0.03344 2.59073 R2 2.03248 -0.00146 0.00000 -0.00219 -0.00219 2.03029 R3 2.62371 -0.02775 0.00000 -0.03650 -0.03634 2.58737 R4 4.34032 0.05421 0.00000 0.23005 0.22683 4.56715 R5 2.02623 -0.00778 0.00000 -0.01252 -0.01238 2.01385 R6 2.02942 -0.00122 0.00000 -0.00183 -0.00183 2.02759 R7 4.15739 0.01394 0.00000 0.00000 0.00001 4.15740 R8 4.33621 0.01228 0.00000 0.03916 0.03879 4.37500 R9 4.18873 0.01262 0.00000 0.06447 0.06399 4.25272 R10 2.02942 -0.00106 0.00000 -0.00159 -0.00159 2.02783 R11 2.02624 -0.00118 0.00000 -0.00176 -0.00176 2.02448 R12 4.15740 0.03400 0.00000 0.00000 0.00000 4.15740 R13 2.62419 -0.02381 0.00000 -0.03304 -0.03321 2.59098 R14 2.03248 -0.00119 0.00000 -0.00178 -0.00178 2.03070 R15 2.62384 -0.02580 0.00000 -0.03351 -0.03389 2.58995 R16 2.02628 -0.00594 0.00000 -0.00531 -0.00540 2.02087 R17 2.02942 -0.00124 0.00000 -0.00186 -0.00186 2.02756 R18 2.02942 -0.00146 0.00000 -0.00218 -0.00218 2.02724 R19 2.02624 -0.00111 0.00000 -0.00165 -0.00165 2.02459 A1 2.05695 0.00039 0.00000 -0.00160 -0.00155 2.05540 A2 2.16953 -0.00034 0.00000 0.00706 0.00414 2.17367 A3 1.38775 -0.00391 0.00000 -0.03286 -0.03303 1.35472 A4 2.05671 -0.00005 0.00000 -0.00548 -0.00551 2.05120 A5 1.90753 -0.00202 0.00000 0.01096 0.01135 1.91888 A6 1.44351 -0.00332 0.00000 -0.04047 -0.04080 1.40271 A7 2.11922 0.00341 0.00000 0.01460 0.01407 2.13329 A8 2.11407 0.00060 0.00000 -0.00241 -0.00261 2.11146 A9 1.47764 0.00861 0.00000 0.04606 0.04627 1.52391 A10 2.04989 -0.00401 0.00000 -0.01218 -0.01222 2.03767 A11 1.82401 -0.00847 0.00000 -0.03232 -0.03255 1.79146 A12 1.47688 0.00236 0.00000 -0.01081 -0.01067 1.46621 A13 2.11398 -0.00112 0.00000 -0.00478 -0.00496 2.10902 A14 2.11925 0.00171 0.00000 0.00419 0.00202 2.12127 A15 1.43540 0.00999 0.00000 0.06134 0.06191 1.49731 A16 2.04995 -0.00059 0.00000 0.00059 0.00073 2.05068 A17 1.81019 -0.01185 0.00000 -0.04071 -0.04080 1.76940 A18 1.47433 0.00969 0.00000 0.03796 0.03793 1.51226 A19 1.41279 -0.00668 0.00000 -0.03680 -0.03699 1.37580 A20 1.96019 -0.00252 0.00000 0.00565 0.00597 1.96616 A21 1.37193 0.00165 0.00000 -0.02081 -0.02135 1.35058 A22 2.05694 0.00119 0.00000 0.00045 0.00059 2.05753 A23 2.16952 -0.00038 0.00000 0.00528 0.00288 2.17240 A24 2.05672 -0.00081 0.00000 -0.00575 -0.00555 2.05117 A25 1.45172 0.01073 0.00000 0.04888 0.04939 1.50111 A26 1.49174 0.00144 0.00000 0.01846 0.01862 1.51037 A27 1.77474 -0.00792 0.00000 -0.02227 -0.02260 1.75214 A28 1.93146 0.00746 0.00000 0.04309 0.04349 1.97495 A29 1.50973 -0.00416 0.00000 -0.01305 -0.01317 1.49656 A30 2.11920 -0.00156 0.00000 0.00030 -0.00041 2.11879 A31 2.11407 0.00184 0.00000 0.00217 0.00156 2.11563 A32 2.04992 -0.00027 0.00000 -0.00246 -0.00244 2.04747 A33 1.50945 0.00436 0.00000 0.04303 0.04313 1.55258 A34 1.75434 -0.00946 0.00000 -0.02945 -0.02963 1.72472 A35 1.45224 0.01315 0.00000 0.04530 0.04563 1.49787 A36 2.11400 0.00019 0.00000 -0.00180 -0.00225 2.11174 A37 2.11924 0.00064 0.00000 0.00175 0.00005 2.11929 A38 2.04994 -0.00083 0.00000 0.00004 0.00006 2.05001 D1 0.00028 -0.00158 0.00000 -0.03508 -0.03559 -0.03532 D2 3.14158 -0.00001 0.00000 0.00795 0.00805 -3.13356 D3 1.33098 0.00470 0.00000 0.01828 0.01843 1.34942 D4 -3.14095 0.00976 0.00000 0.04824 0.04842 -3.09254 D5 0.00035 0.01132 0.00000 0.09127 0.09206 0.09241 D6 -1.81024 0.01603 0.00000 0.10160 0.10244 -1.70780 D7 -1.85664 0.00267 0.00000 -0.03123 -0.03233 -1.88897 D8 1.28466 0.00424 0.00000 0.01181 0.01132 1.29597 D9 -0.52593 0.00895 0.00000 0.02213 0.02170 -0.50424 D10 -0.00026 -0.01096 0.00000 -0.09405 -0.09468 -0.09494 D11 3.14148 -0.00121 0.00000 -0.02103 -0.02155 3.11994 D12 1.76913 -0.01891 0.00000 -0.10543 -0.10573 1.66340 D13 -3.14149 0.00037 0.00000 -0.01073 -0.01086 3.13084 D14 0.00026 0.01012 0.00000 0.06228 0.06228 0.06253 D15 -1.37210 -0.00758 0.00000 -0.02212 -0.02190 -1.39400 D16 -1.25643 -0.00362 0.00000 -0.01933 -0.01864 -1.27507 D17 1.88532 0.00612 0.00000 0.05369 0.05449 1.93981 D18 0.51297 -0.01157 0.00000 -0.03071 -0.02969 0.48328 D19 0.93042 -0.00151 0.00000 -0.02063 -0.02069 0.90972 D20 -1.10269 -0.00020 0.00000 -0.00731 -0.00754 -1.11023 D21 -3.12049 0.00002 0.00000 0.00652 0.00634 -3.11415 D22 -1.09446 -0.00082 0.00000 -0.00871 -0.00859 -1.10305 D23 -3.12756 0.00049 0.00000 0.00460 0.00456 -3.12300 D24 1.13782 0.00071 0.00000 0.01843 0.01844 1.15626 D25 -3.13655 0.00039 0.00000 0.00998 0.01036 -3.12618 D26 1.11353 0.00170 0.00000 0.02329 0.02352 1.13705 D27 -0.90427 0.00191 0.00000 0.03713 0.03740 -0.86688 D28 1.79356 0.00654 0.00000 0.05635 0.05695 1.85051 D29 -1.34775 0.00503 0.00000 0.01483 0.01505 -1.33271 D30 0.96540 0.00597 0.00000 0.02244 0.02065 0.98605 D31 3.10208 0.00228 0.00000 0.01091 0.01033 3.11241 D32 -1.13699 0.00214 0.00000 0.01155 0.01077 -1.12622 D33 -1.14305 0.00362 0.00000 0.01509 0.01431 -1.12873 D34 0.99363 -0.00007 0.00000 0.00356 0.00399 0.99762 D35 3.03775 -0.00021 0.00000 0.00420 0.00443 3.04218 D36 2.02201 0.00485 0.00000 0.01926 0.01997 2.04198 D37 -0.93866 -0.00148 0.00000 -0.00468 -0.00212 -0.94078 D38 1.17350 -0.00088 0.00000 0.00005 0.00146 1.17496 D39 -3.07201 0.00060 0.00000 0.00795 0.00865 -3.06337 D40 1.16002 -0.00042 0.00000 0.00348 0.00459 1.16460 D41 -3.01101 0.00018 0.00000 0.00821 0.00817 -3.00284 D42 -0.97334 0.00166 0.00000 0.01612 0.01536 -0.95798 D43 -3.08206 0.00096 0.00000 0.01198 0.01221 -3.06985 D44 -0.96990 0.00156 0.00000 0.01671 0.01580 -0.95411 D45 1.06777 0.00304 0.00000 0.02462 0.02298 1.09075 D46 -0.52503 0.00934 0.00000 0.02321 0.02253 -0.50250 D47 -0.51037 0.00578 0.00000 0.01270 0.01216 -0.49821 D48 -1.92876 0.00040 0.00000 -0.03001 -0.03076 -1.95952 D49 1.21258 0.00641 0.00000 0.02610 0.02564 1.23822 D50 1.40397 0.00315 0.00000 0.01105 0.01088 1.41484 D51 1.41863 -0.00041 0.00000 0.00054 0.00050 1.41913 D52 0.00024 -0.00579 0.00000 -0.04217 -0.04242 -0.04218 D53 3.14158 0.00021 0.00000 0.01393 0.01398 -3.12763 D54 -1.73731 0.01233 0.00000 0.08118 0.08173 -1.65558 D55 -1.72265 0.00877 0.00000 0.07067 0.07136 -1.65129 D56 -3.14104 0.00339 0.00000 0.02796 0.02843 -3.11261 D57 0.00030 0.00939 0.00000 0.08407 0.08484 0.08513 D58 0.51546 -0.01187 0.00000 -0.02886 -0.02864 0.48682 D59 -1.23279 -0.00345 0.00000 -0.02027 -0.01992 -1.25271 D60 1.90894 0.00635 0.00000 0.05167 0.05199 1.96093 D61 1.74804 -0.01902 0.00000 -0.09536 -0.09597 1.65207 D62 -0.00021 -0.01061 0.00000 -0.08677 -0.08725 -0.08746 D63 3.14152 -0.00080 0.00000 -0.01483 -0.01533 3.12619 D64 -1.39324 -0.00985 0.00000 -0.02524 -0.02535 -1.41859 D65 -3.14149 -0.00143 0.00000 -0.01664 -0.01663 3.12507 D66 0.00024 0.00837 0.00000 0.05529 0.05529 0.05552 Item Value Threshold Converged? Maximum Force 0.040075 0.000450 NO RMS Force 0.008907 0.000300 NO Maximum Displacement 0.165678 0.001800 NO RMS Displacement 0.031651 0.001200 NO Predicted change in Energy=-3.230601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962205 -0.040282 -0.482394 2 6 0 1.933627 1.161377 0.176940 3 1 0 1.928175 -0.022984 -1.556098 4 1 0 1.911436 2.092953 -0.340129 5 1 0 1.972517 1.204514 1.248322 6 6 0 1.936024 -1.263652 0.131871 7 1 0 1.977488 -1.343254 1.201190 8 1 0 1.940671 -2.174280 -0.432436 9 6 0 -0.281635 0.005486 0.414357 10 6 0 -0.227929 1.215066 -0.229003 11 1 0 -0.297959 0.007958 1.488829 12 1 0 -0.241340 2.136117 0.314230 13 1 0 -0.222202 1.275370 -1.300230 14 6 0 -0.235726 -1.210848 -0.215567 15 1 0 -0.232710 -1.278733 -1.286181 16 1 0 -0.267423 -2.127895 0.337471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370957 0.000000 3 H 1.074382 2.099086 0.000000 4 H 2.138576 1.065686 2.440502 0.000000 5 H 2.131901 1.072955 3.061615 1.821052 0.000000 6 C 1.369176 2.425449 2.094888 3.389717 2.709176 7 H 2.128949 2.706324 3.057479 3.766636 2.548208 8 H 2.134691 3.390870 2.427106 4.268331 3.773885 9 C 2.416831 2.509948 2.960872 3.120308 2.685958 10 C 2.537084 2.200000 2.818286 2.315149 2.650390 11 H 2.999398 2.833974 3.772030 3.545944 2.577723 12 H 3.197957 2.387352 3.587010 2.250443 2.577126 13 H 2.677952 2.615841 2.524939 2.478436 3.364065 14 C 2.504460 3.238457 2.809005 3.942197 3.585147 15 H 2.645276 3.576014 2.513799 4.106171 4.177708 16 H 3.162522 3.961023 3.582862 4.798137 4.117272 6 7 8 9 10 6 C 0.000000 7 H 1.073079 0.000000 8 H 1.071311 1.833219 0.000000 9 C 2.570705 2.746242 3.226001 0.000000 10 C 3.310132 3.668013 4.028881 1.371087 0.000000 11 H 2.906718 2.661986 3.669453 1.074599 2.100705 12 H 4.041361 4.220891 4.888579 2.133362 1.069400 13 H 3.627049 4.237090 4.163072 2.134465 1.072938 14 C 2.200000 2.631168 2.389966 1.370540 2.425964 15 H 2.591236 3.328085 2.500893 2.131535 2.708632 16 H 2.375788 2.530078 2.338929 2.134813 3.390846 11 12 13 14 15 11 H 0.000000 12 H 2.431450 0.000000 13 H 3.064461 1.829681 0.000000 14 C 2.096264 3.388641 2.712555 0.000000 15 H 3.059495 3.771285 2.554164 1.072768 0.000000 16 H 2.426607 4.264154 3.777078 1.071369 1.832628 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 0.292966 1.081620 -0.434031 2 6 0 -0.886035 1.339072 0.216506 3 1 0 0.278559 1.064595 -1.508182 4 1 0 -1.789858 1.549896 -0.307271 5 1 0 -0.929038 1.375542 1.287978 6 6 0 1.467078 0.751814 0.188328 7 1 0 1.543767 0.760937 1.258625 8 1 0 2.357039 0.540926 -0.369527 9 6 0 -0.306076 -1.093334 0.433031 10 6 0 -1.459828 -0.739869 -0.217965 11 1 0 -0.323097 -1.120344 1.507156 12 1 0 -2.361821 -0.534713 0.318632 13 1 0 -1.506303 -0.707897 -1.289419 14 6 0 0.891083 -1.337870 -0.187770 15 1 0 0.968276 -1.339726 -1.257756 16 1 0 1.767351 -1.597819 0.371168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4923456 4.2836715 2.6008530 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 234.6039241779 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= 8.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 -0.017416 0.003362 0.033108 Ang= -4.31 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=4724702. 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) = -231.553159431 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.094617646 0.003497452 -0.008342636 2 6 -0.016952480 -0.009090206 -0.017799504 3 1 0.000577110 0.000366551 -0.000650054 4 1 0.016056168 0.003110878 -0.003641136 5 1 0.001986265 0.000745931 0.000001538 6 6 -0.021384726 0.007391807 -0.016793856 7 1 0.002702348 -0.001490879 -0.000331792 8 1 0.012185285 0.000069964 0.000108987 9 6 -0.093600213 -0.000089524 0.005511672 10 6 0.018607262 -0.010374077 0.021728111 11 1 -0.000158834 0.000615754 0.000458224 12 1 -0.012921616 0.001275949 0.000454537 13 1 -0.003288743 0.001004566 0.000307672 14 6 0.018796838 0.004503090 0.019141956 15 1 -0.004348190 -0.001650462 0.000310038 16 1 -0.012874121 0.000113206 -0.000463757 ------------------------------------------------------------------- Cartesian Forces: Max 0.094617646 RMS 0.021304249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040579984 RMS 0.006183875 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.32D-02 DEPred=-3.23D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 5.0454D-01 1.3408D+00 Trust test= 1.03D+00 RLast= 4.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05220097 RMS(Int)= 0.01602198 Iteration 2 RMS(Cart)= 0.01379708 RMS(Int)= 0.00414613 Iteration 3 RMS(Cart)= 0.00009184 RMS(Int)= 0.00414518 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00414518 Iteration 1 RMS(Cart)= 0.00086934 RMS(Int)= 0.00062855 Iteration 2 RMS(Cart)= 0.00027344 RMS(Int)= 0.00069488 Iteration 3 RMS(Cart)= 0.00012228 RMS(Int)= 0.00076729 Iteration 4 RMS(Cart)= 0.00006751 RMS(Int)= 0.00081519 Iteration 5 RMS(Cart)= 0.00003916 RMS(Int)= 0.00084476 Iteration 6 RMS(Cart)= 0.00002286 RMS(Int)= 0.00086256 Iteration 7 RMS(Cart)= 0.00001334 RMS(Int)= 0.00087313 Iteration 8 RMS(Cart)= 0.00000778 RMS(Int)= 0.00087936 Iteration 9 RMS(Cart)= 0.00000453 RMS(Int)= 0.00088301 Iteration 10 RMS(Cart)= 0.00000264 RMS(Int)= 0.00088514 Iteration 11 RMS(Cart)= 0.00000154 RMS(Int)= 0.00088639 Iteration 12 RMS(Cart)= 0.00000090 RMS(Int)= 0.00088712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59073 -0.00728 -0.06688 0.00000 -0.06555 2.52518 R2 2.03029 0.00064 -0.00439 0.00000 -0.00439 2.02590 R3 2.58737 -0.00548 -0.07268 0.00000 -0.07055 2.51682 R4 4.56715 0.04058 0.45367 0.00000 0.43549 5.00264 R5 2.01385 -0.00149 -0.02475 0.00000 -0.02344 1.99042 R6 2.02759 0.00010 -0.00365 0.00000 -0.00365 2.02394 R7 4.15740 0.00822 0.00001 0.00000 0.00000 4.15740 R8 4.37500 0.00939 0.07757 0.00000 0.07437 4.44937 R9 4.25272 0.00995 0.12798 0.00000 0.12425 4.37697 R10 2.02783 -0.00012 -0.00319 0.00000 -0.00319 2.02464 R11 2.02448 -0.00006 -0.00352 0.00000 -0.00352 2.02097 R12 4.15740 0.02203 0.00000 0.00000 0.00000 4.15740 R13 2.59098 -0.00545 -0.06643 0.00000 -0.06663 2.52435 R14 2.03070 0.00046 -0.00357 0.00000 -0.00357 2.02713 R15 2.58995 -0.00565 -0.06778 0.00000 -0.06878 2.52116 R16 2.02087 -0.00215 -0.01081 0.00000 -0.01115 2.00972 R17 2.02756 -0.00027 -0.00372 0.00000 -0.00372 2.02384 R18 2.02724 -0.00022 -0.00436 0.00000 -0.00436 2.02288 R19 2.02459 0.00004 -0.00330 0.00000 -0.00330 2.02130 A1 2.05540 0.00021 -0.00310 0.00000 -0.00269 2.05271 A2 2.17367 -0.00090 0.00827 0.00000 -0.01058 2.16309 A3 1.35472 -0.00388 -0.06607 0.00000 -0.06731 1.28741 A4 2.05120 0.00009 -0.01102 0.00000 -0.01065 2.04055 A5 1.91888 0.00127 0.02269 0.00000 0.02453 1.94342 A6 1.40271 -0.00412 -0.08160 0.00000 -0.08403 1.31868 A7 2.13329 0.00217 0.02814 0.00000 0.02371 2.15700 A8 2.11146 0.00041 -0.00522 0.00000 -0.00611 2.10535 A9 1.52391 0.00643 0.09255 0.00000 0.09387 1.61778 A10 2.03767 -0.00268 -0.02445 0.00000 -0.02403 2.01364 A11 1.79146 -0.00569 -0.06509 0.00000 -0.06586 1.72560 A12 1.46621 0.00061 -0.02133 0.00000 -0.02039 1.44582 A13 2.10902 -0.00043 -0.00993 0.00000 -0.01064 2.09838 A14 2.12127 0.00073 0.00404 0.00000 -0.00945 2.11183 A15 1.49731 0.00732 0.12381 0.00000 0.12697 1.62428 A16 2.05068 -0.00081 0.00145 0.00000 0.00216 2.05284 A17 1.76940 -0.00725 -0.08159 0.00000 -0.08130 1.68810 A18 1.51226 0.00694 0.07585 0.00000 0.07529 1.58755 A19 1.37580 -0.00609 -0.07399 0.00000 -0.07563 1.30017 A20 1.96616 0.00068 0.01195 0.00000 0.01384 1.98000 A21 1.35058 0.00001 -0.04270 0.00000 -0.04638 1.30420 A22 2.05753 0.00039 0.00118 0.00000 0.00225 2.05978 A23 2.17240 -0.00030 0.00576 0.00000 -0.01000 2.16240 A24 2.05117 -0.00051 -0.01110 0.00000 -0.00939 2.04178 A25 1.50111 0.00801 0.09878 0.00000 0.10219 1.60331 A26 1.51037 0.00163 0.03725 0.00000 0.03797 1.54834 A27 1.75214 -0.00508 -0.04520 0.00000 -0.04672 1.70542 A28 1.97495 0.00664 0.08698 0.00000 0.08999 2.06494 A29 1.49656 -0.00311 -0.02633 0.00000 -0.02698 1.46958 A30 2.11879 -0.00032 -0.00082 0.00000 -0.00551 2.11328 A31 2.11563 0.00082 0.00312 0.00000 -0.00052 2.11512 A32 2.04747 -0.00077 -0.00489 0.00000 -0.00471 2.04276 A33 1.55258 0.00311 0.08625 0.00000 0.08691 1.63949 A34 1.72472 -0.00531 -0.05925 0.00000 -0.05965 1.66506 A35 1.49787 0.00946 0.09125 0.00000 0.09281 1.59068 A36 2.11174 0.00012 -0.00451 0.00000 -0.00691 2.10484 A37 2.11929 0.00031 0.00010 0.00000 -0.01049 2.10880 A38 2.05001 -0.00094 0.00013 0.00000 0.00023 2.05024 D1 -0.03532 -0.00185 -0.07119 0.00000 -0.07458 -0.10990 D2 -3.13356 0.00086 0.01610 0.00000 0.01676 -3.11680 D3 1.34942 0.00359 0.03686 0.00000 0.03743 1.38685 D4 -3.09254 0.00675 0.09683 0.00000 0.09600 -2.99653 D5 0.09241 0.00946 0.18412 0.00000 0.18734 0.27975 D6 -1.70780 0.01219 0.20488 0.00000 0.20802 -1.49979 D7 -1.88897 -0.00140 -0.06466 0.00000 -0.07093 -1.95990 D8 1.29597 0.00132 0.02263 0.00000 0.02041 1.31638 D9 -0.50424 0.00404 0.04340 0.00000 0.04108 -0.46315 D10 -0.09494 -0.00916 -0.18937 0.00000 -0.19166 -0.28660 D11 3.11994 -0.00059 -0.04309 0.00000 -0.04557 3.07437 D12 1.66340 -0.01328 -0.21146 0.00000 -0.21159 1.45181 D13 3.13084 -0.00059 -0.02172 0.00000 -0.02252 3.10832 D14 0.06253 0.00799 0.12455 0.00000 0.12357 0.18610 D15 -1.39400 -0.00470 -0.04381 0.00000 -0.04245 -1.43645 D16 -1.27507 -0.00119 -0.03729 0.00000 -0.03390 -1.30897 D17 1.93981 0.00739 0.10899 0.00000 0.11219 2.05200 D18 0.48328 -0.00530 -0.05938 0.00000 -0.05383 0.42945 D19 0.90972 -0.00223 -0.04139 0.00000 -0.04218 0.86754 D20 -1.11023 -0.00040 -0.01508 0.00000 -0.01660 -1.12683 D21 -3.11415 0.00019 0.01268 0.00000 0.01125 -3.10290 D22 -1.10305 -0.00122 -0.01718 0.00000 -0.01660 -1.11965 D23 -3.12300 0.00062 0.00913 0.00000 0.00899 -3.11401 D24 1.15626 0.00121 0.03689 0.00000 0.03684 1.19310 D25 -3.12618 0.00003 0.02073 0.00000 0.02292 -3.10326 D26 1.13705 0.00186 0.04703 0.00000 0.04850 1.18555 D27 -0.86688 0.00245 0.07479 0.00000 0.07636 -0.79052 D28 1.85051 0.00588 0.11390 0.00000 0.11786 1.96836 D29 -1.33271 0.00334 0.03009 0.00000 0.03124 -1.30146 D30 0.98605 0.00341 0.04131 0.00000 0.03092 1.01697 D31 3.11241 0.00197 0.02065 0.00000 0.01746 3.12987 D32 -1.12622 0.00134 0.02153 0.00000 0.01704 -1.10918 D33 -1.12873 0.00194 0.02863 0.00000 0.02392 -1.10481 D34 0.99762 0.00050 0.00797 0.00000 0.01046 1.00808 D35 3.04218 -0.00013 0.00885 0.00000 0.01004 3.05222 D36 2.04198 0.00371 0.03994 0.00000 0.04345 2.08543 D37 -0.94078 -0.00029 -0.00425 0.00000 0.01021 -0.93057 D38 1.17496 -0.00003 0.00293 0.00000 0.01095 1.18591 D39 -3.06337 0.00033 0.01729 0.00000 0.02087 -3.04249 D40 1.16460 0.00042 0.00917 0.00000 0.01542 1.18003 D41 -3.00284 0.00068 0.01634 0.00000 0.01616 -2.98668 D42 -0.95798 0.00104 0.03071 0.00000 0.02609 -0.93190 D43 -3.06985 0.00068 0.02442 0.00000 0.02546 -3.04438 D44 -0.95411 0.00094 0.03159 0.00000 0.02620 -0.92791 D45 1.09075 0.00130 0.04596 0.00000 0.03613 1.12687 D46 -0.50250 0.00436 0.04507 0.00000 0.04127 -0.46122 D47 -0.49821 0.00227 0.02433 0.00000 0.02144 -0.47677 D48 -1.95952 -0.00259 -0.06152 0.00000 -0.06586 -2.02539 D49 1.23822 0.00327 0.05128 0.00000 0.04895 1.28717 D50 1.41484 0.00212 0.02175 0.00000 0.02057 1.43541 D51 1.41913 0.00003 0.00101 0.00000 0.00073 1.41986 D52 -0.04218 -0.00483 -0.08484 0.00000 -0.08657 -0.12875 D53 -3.12763 0.00103 0.02796 0.00000 0.02824 -3.09938 D54 -1.65558 0.00931 0.16346 0.00000 0.16549 -1.49009 D55 -1.65129 0.00722 0.14272 0.00000 0.14566 -1.50563 D56 -3.11261 0.00236 0.05687 0.00000 0.05835 -3.05425 D57 0.08513 0.00822 0.16967 0.00000 0.17317 0.25830 D58 0.48682 -0.00543 -0.05729 0.00000 -0.05597 0.43085 D59 -1.25271 -0.00111 -0.03985 0.00000 -0.03811 -1.29082 D60 1.96093 0.00757 0.10398 0.00000 0.10502 2.06595 D61 1.65207 -0.01335 -0.19193 0.00000 -0.19420 1.45787 D62 -0.08746 -0.00903 -0.17449 0.00000 -0.17634 -0.26380 D63 3.12619 -0.00036 -0.03066 0.00000 -0.03321 3.09298 D64 -1.41859 -0.00622 -0.05070 0.00000 -0.05108 -1.46967 D65 3.12507 -0.00190 -0.03326 0.00000 -0.03322 3.09185 D66 0.05552 0.00677 0.11057 0.00000 0.10991 0.16544 Item Value Threshold Converged? Maximum Force 0.031519 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.323061 0.001800 NO RMS Displacement 0.063043 0.001200 NO Predicted change in Energy=-3.343182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088490 -0.031794 -0.505225 2 6 0 1.948409 1.132726 0.134999 3 1 0 2.099131 -0.011414 -1.577038 4 1 0 1.944888 2.067629 -0.350128 5 1 0 1.954101 1.171090 1.205318 6 6 0 1.936204 -1.221545 0.073661 7 1 0 1.948495 -1.307335 1.141544 8 1 0 1.999280 -2.123833 -0.496970 9 6 0 -0.386010 0.003095 0.434851 10 6 0 -0.226486 1.170673 -0.194237 11 1 0 -0.435429 0.010698 1.506397 12 1 0 -0.266765 2.090826 0.337480 13 1 0 -0.209034 1.226623 -1.263603 14 6 0 -0.251416 -1.185206 -0.156555 15 1 0 -0.241729 -1.264595 -1.224024 16 1 0 -0.346909 -2.090725 0.404704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336270 0.000000 3 H 1.072060 2.064666 0.000000 4 H 2.110037 1.053283 2.418991 0.000000 5 H 2.095459 1.071021 3.026690 1.795349 0.000000 6 C 1.331844 2.355102 2.053235 3.316375 2.646822 7 H 2.087690 2.639514 3.015426 3.689916 2.479252 8 H 2.093957 3.317703 2.374623 4.194387 3.708955 9 C 2.647283 2.610649 3.197473 3.211165 2.726527 10 C 2.627119 2.200002 2.952621 2.354506 2.591084 11 H 3.227784 2.970246 3.991498 3.652884 2.673390 12 H 3.280685 2.421972 3.698954 2.316193 2.555641 13 H 2.727154 2.572832 2.637917 2.486184 3.282957 14 C 2.631936 3.208900 2.986743 3.929651 3.503017 15 H 2.732469 3.520056 2.678565 4.080282 4.081168 16 H 3.316373 3.966341 3.772791 4.807704 4.071249 6 7 8 9 10 6 C 0.000000 7 H 1.071394 0.000000 8 H 1.069450 1.831386 0.000000 9 C 2.650071 2.768854 3.328922 0.000000 10 C 3.236002 3.557440 3.987412 1.335829 0.000000 11 H 3.032457 2.748348 3.807559 1.072712 2.069143 12 H 3.986788 4.135383 4.857429 2.093400 1.063497 13 H 3.519069 4.106167 4.085331 2.100735 1.070971 14 C 2.200000 2.557261 2.462221 1.334142 2.356312 15 H 2.535593 3.224100 2.507792 2.092778 2.644092 16 H 2.465293 2.534859 2.513705 2.094402 3.318125 11 12 13 14 15 11 H 0.000000 12 H 2.392018 0.000000 13 H 3.033583 1.820343 0.000000 14 C 2.056564 3.313109 2.654104 0.000000 15 H 3.019782 3.701050 2.491746 1.070460 0.000000 16 H 2.374351 4.182860 3.715784 1.069624 1.829291 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 1.255936 0.207092 -0.367581 2 6 0 0.865745 1.325356 0.251172 3 1 0 1.350559 0.237009 -1.435037 4 1 0 0.741170 2.249324 -0.238897 5 1 0 0.777175 1.356127 1.318081 6 6 0 1.263720 -0.995415 0.204890 7 1 0 1.203182 -1.085792 1.270747 8 1 0 1.527518 -1.869124 -0.352574 9 6 0 -1.256171 -0.191108 0.366492 10 6 0 -1.248930 0.991178 -0.255268 11 1 0 -1.393653 -0.200126 1.430319 12 1 0 -1.490237 1.886696 0.265159 13 1 0 -1.153939 1.057285 -1.319968 14 6 0 -0.871270 -1.334105 -0.203896 15 1 0 -0.760779 -1.402665 -1.266430 16 1 0 -0.855179 -2.246725 0.353743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7034203 4.0506336 2.5507243 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 235.0325756699 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= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838551 -0.019572 0.021205 0.544059 Ang= -66.03 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=4724771. 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) = -231.586269549 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.9989 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 0.045364616 0.009244991 -0.042495603 2 6 -0.025134254 0.023458342 0.012826146 3 1 0.003977772 0.001240074 -0.004383473 4 1 0.015348185 0.012475680 -0.008682613 5 1 0.001845734 0.000746732 0.002603890 6 6 -0.024986986 -0.037201701 0.010292210 7 1 0.003183298 -0.003938568 0.001381055 8 1 0.007984091 -0.003331734 0.002008030 9 6 -0.048198272 0.002541499 0.037785280 10 6 0.024311281 0.027621678 -0.002773347 11 1 -0.003080550 0.001779833 0.003388095 12 1 -0.010850647 0.007225436 0.000917837 13 1 -0.002643547 0.001755499 -0.001618139 14 6 0.025023796 -0.037176182 -0.007160147 15 1 -0.004255200 -0.003249666 -0.001962451 16 1 -0.007889315 -0.003191911 -0.002126771 ------------------------------------------------------------------- Cartesian Forces: Max 0.048198272 RMS 0.017984935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046970209 RMS 0.008481097 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01025 0.02146 0.02635 0.03447 0.03486 Eigenvalues --- 0.03615 0.03822 0.04020 0.04267 0.04392 Eigenvalues --- 0.04892 0.05158 0.05439 0.05942 0.06816 Eigenvalues --- 0.07330 0.07604 0.08029 0.08069 0.08086 Eigenvalues --- 0.08295 0.09011 0.09911 0.11354 0.14179 Eigenvalues --- 0.16283 0.33407 0.34539 0.36538 0.36551 Eigenvalues --- 0.36739 0.36739 0.36739 0.36749 0.36948 Eigenvalues --- 0.36954 0.39054 0.42547 0.43631 0.59394 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.08066226D-02 EMin= 1.02519503D-02 Quartic linear search produced a step of 0.25943. Iteration 1 RMS(Cart)= 0.04231606 RMS(Int)= 0.00644873 Iteration 2 RMS(Cart)= 0.00523511 RMS(Int)= 0.00171684 Iteration 3 RMS(Cart)= 0.00001815 RMS(Int)= 0.00171674 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171674 Iteration 1 RMS(Cart)= 0.00007726 RMS(Int)= 0.00010852 Iteration 2 RMS(Cart)= 0.00004418 RMS(Int)= 0.00012106 Iteration 3 RMS(Cart)= 0.00002533 RMS(Int)= 0.00013752 Iteration 4 RMS(Cart)= 0.00001454 RMS(Int)= 0.00014904 Iteration 5 RMS(Cart)= 0.00000834 RMS(Int)= 0.00015617 Iteration 6 RMS(Cart)= 0.00000479 RMS(Int)= 0.00016042 Iteration 7 RMS(Cart)= 0.00000275 RMS(Int)= 0.00016290 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00016434 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00016517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52518 0.03653 -0.01701 0.07926 0.06252 2.58770 R2 2.02590 0.00445 -0.00114 0.01138 0.01025 2.03614 R3 2.51682 0.04697 -0.01830 0.10014 0.08280 2.59962 R4 5.00264 0.02518 0.11298 0.18299 0.29495 5.29759 R5 1.99042 0.01128 -0.00608 0.02556 0.02015 2.01056 R6 2.02394 0.00264 -0.00095 0.00668 0.00574 2.02967 R7 4.15740 -0.00107 0.00000 0.00000 0.00000 4.15740 R8 4.44937 0.00461 0.01929 0.07732 0.09617 4.54554 R9 4.37697 0.00499 0.03223 0.11786 0.14797 4.52494 R10 2.02464 0.00173 -0.00083 0.00435 0.00352 2.02816 R11 2.02097 0.00221 -0.00091 0.00556 0.00464 2.02561 R12 4.15740 0.00300 0.00000 0.00000 0.00000 4.15740 R13 2.52435 0.03926 -0.01728 0.08382 0.06645 2.59080 R14 2.02713 0.00354 -0.00093 0.00906 0.00814 2.03527 R15 2.52116 0.04435 -0.01784 0.09507 0.07714 2.59830 R16 2.00972 0.00580 -0.00289 0.01585 0.01311 2.02283 R17 2.02384 0.00166 -0.00096 0.00416 0.00320 2.02704 R18 2.02288 0.00216 -0.00113 0.00541 0.00428 2.02716 R19 2.02130 0.00229 -0.00086 0.00577 0.00491 2.02621 A1 2.05271 -0.00139 -0.00070 -0.00827 -0.00840 2.04431 A2 2.16309 0.00160 -0.00274 0.00117 -0.00893 2.15415 A3 1.28741 -0.00254 -0.01746 -0.02472 -0.04165 1.24576 A4 2.04055 -0.00056 -0.00276 -0.00085 -0.00282 2.03773 A5 1.94342 0.00596 0.00636 0.03361 0.03879 1.98221 A6 1.31868 -0.00281 -0.02180 -0.02903 -0.05010 1.26858 A7 2.15700 -0.00050 0.00615 0.00163 0.00448 2.16148 A8 2.10535 -0.00047 -0.00159 -0.00216 -0.00459 2.10076 A9 1.61778 0.00179 0.02435 0.03262 0.05719 1.67497 A10 2.01364 0.00059 -0.00624 -0.00656 -0.01286 2.00078 A11 1.72560 0.00034 -0.01709 -0.01603 -0.03310 1.69250 A12 1.44582 -0.00226 -0.00529 -0.02725 -0.03219 1.41363 A13 2.09838 -0.00027 -0.00276 0.00233 -0.00153 2.09684 A14 2.11183 0.00159 -0.00245 0.00559 -0.00393 2.10790 A15 1.62428 0.00089 0.03294 0.03766 0.07088 1.69517 A16 2.05284 -0.00227 0.00056 -0.02345 -0.02333 2.02951 A17 1.68810 0.00158 -0.02109 -0.01056 -0.03164 1.65645 A18 1.58755 0.00208 0.01953 0.04488 0.06416 1.65170 A19 1.30017 -0.00345 -0.01962 -0.02743 -0.04647 1.25370 A20 1.98000 0.00518 0.00359 0.02403 0.02658 2.00658 A21 1.30420 -0.00097 -0.01203 -0.01977 -0.03176 1.27244 A22 2.05978 -0.00196 0.00058 -0.01227 -0.01102 2.04876 A23 2.16240 0.00260 -0.00259 0.00616 -0.00286 2.15954 A24 2.04178 -0.00099 -0.00244 -0.00149 -0.00318 2.03861 A25 1.60331 0.00178 0.02651 0.03363 0.06088 1.66419 A26 1.54834 0.00127 0.00985 0.03084 0.03992 1.58826 A27 1.70542 0.00109 -0.01212 -0.00651 -0.01879 1.68663 A28 2.06494 0.00416 0.02335 0.03307 0.05673 2.12167 A29 1.46958 -0.00080 -0.00700 -0.00644 -0.01287 1.45672 A30 2.11328 0.00318 -0.00143 0.02013 0.01534 2.12862 A31 2.11512 -0.00164 -0.00013 -0.00911 -0.01114 2.10398 A32 2.04276 -0.00219 -0.00122 -0.02050 -0.02189 2.02087 A33 1.63949 -0.00019 0.02255 0.02934 0.05145 1.69094 A34 1.66506 0.00257 -0.01548 -0.00164 -0.01725 1.64781 A35 1.59068 0.00232 0.02408 0.04563 0.07014 1.66082 A36 2.10484 -0.00072 -0.00179 -0.00152 -0.00500 2.09984 A37 2.10880 0.00184 -0.00272 0.00770 -0.00081 2.10799 A38 2.05024 -0.00208 0.00006 -0.02162 -0.02257 2.02766 D1 -0.10990 -0.00122 -0.01935 -0.03727 -0.05756 -0.16745 D2 -3.11680 0.00232 0.00435 0.02924 0.03390 -3.08291 D3 1.38685 0.00090 0.00971 0.02839 0.03849 1.42534 D4 -2.99653 0.00053 0.02491 0.00003 0.02313 -2.97340 D5 0.27975 0.00406 0.04860 0.06654 0.11458 0.39433 D6 -1.49979 0.00265 0.05396 0.06569 0.11917 -1.38061 D7 -1.95990 -0.00705 -0.01840 -0.06542 -0.08462 -2.04451 D8 1.31638 -0.00351 0.00529 0.00109 0.00684 1.32322 D9 -0.46315 -0.00492 0.01066 0.00023 0.01143 -0.45172 D10 -0.28660 -0.00443 -0.04972 -0.07567 -0.12486 -0.41147 D11 3.07437 0.00101 -0.01182 0.01068 -0.00104 3.07333 D12 1.45181 -0.00209 -0.05489 -0.06505 -0.11934 1.33248 D13 3.10832 -0.00258 -0.00584 -0.03762 -0.04371 3.06460 D14 0.18610 0.00286 0.03206 0.04874 0.08011 0.26621 D15 -1.43645 -0.00024 -0.01101 -0.02699 -0.03819 -1.47464 D16 -1.30897 0.00293 -0.00879 -0.01276 -0.02159 -1.33055 D17 2.05200 0.00837 0.02910 0.07359 0.10224 2.15424 D18 0.42945 0.00527 -0.01396 -0.00214 -0.01606 0.41339 D19 0.86754 -0.00599 -0.01094 -0.03255 -0.04449 0.82305 D20 -1.12683 -0.00207 -0.00431 -0.00688 -0.01202 -1.13885 D21 -3.10290 -0.00007 0.00292 0.00444 0.00647 -3.09643 D22 -1.11965 -0.00285 -0.00431 -0.01132 -0.01572 -1.13536 D23 -3.11401 0.00107 0.00233 0.01435 0.01675 -3.09726 D24 1.19310 0.00307 0.00956 0.02567 0.03524 1.22834 D25 -3.10326 -0.00071 0.00595 0.00241 0.00901 -3.09425 D26 1.18555 0.00321 0.01258 0.02808 0.04148 1.22703 D27 -0.79052 0.00521 0.01981 0.03940 0.05997 -0.73055 D28 1.96836 0.00348 0.03057 0.05321 0.08489 2.05326 D29 -1.30146 0.00004 0.00811 -0.00984 -0.00135 -1.30281 D30 1.01697 -0.00217 0.00802 -0.00518 -0.00186 1.01511 D31 3.12987 0.00103 0.00453 0.01550 0.01863 -3.13469 D32 -1.10918 -0.00095 0.00442 -0.00116 0.00096 -1.10821 D33 -1.10481 -0.00212 0.00621 -0.00746 -0.00339 -1.10820 D34 1.00808 0.00108 0.00271 0.01322 0.01710 1.02518 D35 3.05222 -0.00090 0.00261 -0.00344 -0.00056 3.05166 D36 2.08543 0.00034 0.01127 0.02654 0.03948 2.12491 D37 -0.93057 0.00241 0.00265 0.01512 0.02366 -0.90691 D38 1.18591 0.00201 0.00284 0.01782 0.02389 1.20980 D39 -3.04249 0.00036 0.00542 0.00128 0.00803 -3.03446 D40 1.18003 0.00249 0.00400 0.02246 0.02910 1.20913 D41 -2.98668 0.00209 0.00419 0.02516 0.02933 -2.95735 D42 -0.93190 0.00045 0.00677 0.00862 0.01347 -0.91843 D43 -3.04438 0.00062 0.00661 0.00430 0.01108 -3.03331 D44 -0.92791 0.00022 0.00680 0.00700 0.01131 -0.91660 D45 1.12687 -0.00142 0.00937 -0.00954 -0.00456 1.12232 D46 -0.46122 -0.00446 0.01071 0.00115 0.01187 -0.44935 D47 -0.47677 -0.00314 0.00556 0.00394 0.00969 -0.46708 D48 -2.02539 -0.00710 -0.01709 -0.05572 -0.07396 -2.09934 D49 1.28717 -0.00231 0.01270 0.01308 0.02551 1.31268 D50 1.43541 0.00005 0.00534 0.01706 0.02270 1.45811 D51 1.41986 0.00136 0.00019 0.01986 0.02052 1.44038 D52 -0.12875 -0.00260 -0.02246 -0.03980 -0.06313 -0.19188 D53 -3.09938 0.00220 0.00733 0.02899 0.03633 -3.06305 D54 -1.49009 0.00209 0.04293 0.05956 0.10241 -1.38768 D55 -1.50563 0.00340 0.03779 0.06236 0.10023 -1.40540 D56 -3.05425 -0.00056 0.01514 0.00270 0.01659 -3.03767 D57 0.25830 0.00424 0.04492 0.07149 0.11605 0.37435 D58 0.43085 0.00554 -0.01452 -0.00215 -0.01799 0.41286 D59 -1.29082 0.00275 -0.00989 -0.01784 -0.02816 -1.31898 D60 2.06595 0.00834 0.02724 0.06972 0.09595 2.16190 D61 1.45787 -0.00212 -0.05038 -0.06397 -0.11475 1.34313 D62 -0.26380 -0.00491 -0.04575 -0.07967 -0.12492 -0.38871 D63 3.09298 0.00068 -0.00861 0.00789 -0.00081 3.09217 D64 -1.46967 0.00001 -0.01325 -0.02063 -0.03457 -1.50424 D65 3.09185 -0.00277 -0.00862 -0.03633 -0.04474 3.04711 D66 0.16544 0.00281 0.02851 0.05123 0.07937 0.24481 Item Value Threshold Converged? Maximum Force 0.046943 0.000450 NO RMS Force 0.008543 0.000300 NO Maximum Displacement 0.222712 0.001800 NO RMS Displacement 0.045921 0.001200 NO Predicted change in Energy=-1.986260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165262 -0.023625 -0.533291 2 6 0 1.955276 1.165048 0.113312 3 1 0 2.216986 0.004720 -1.609157 4 1 0 1.988444 2.114289 -0.366082 5 1 0 1.948505 1.205488 1.186585 6 6 0 1.934583 -1.251049 0.043469 7 1 0 1.943037 -1.354676 1.111677 8 1 0 2.054019 -2.153846 -0.521932 9 6 0 -0.454506 0.002291 0.464199 10 6 0 -0.226314 1.196731 -0.168939 11 1 0 -0.531866 0.017807 1.538323 12 1 0 -0.298027 2.133109 0.344758 13 1 0 -0.211945 1.252005 -1.240080 14 6 0 -0.258740 -1.224187 -0.125671 15 1 0 -0.260255 -1.317416 -1.194336 16 1 0 -0.409238 -2.129774 0.428339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369354 0.000000 3 H 1.077482 2.093263 0.000000 4 H 2.151719 1.063944 2.459216 0.000000 5 H 2.125011 1.074056 3.054521 1.799524 0.000000 6 C 1.375658 2.417195 2.094727 3.390595 2.709517 7 H 2.127675 2.710331 3.053841 3.770882 2.561266 8 H 2.133155 3.380583 2.422401 4.271483 3.770317 9 C 2.803363 2.698551 3.381668 3.334352 2.782802 10 C 2.709549 2.200001 3.076497 2.405396 2.562686 11 H 3.401146 3.087506 4.178874 3.791300 2.772462 12 H 3.389729 2.463349 3.830550 2.394493 2.572170 13 H 2.788888 2.556576 2.755294 2.519745 3.249370 14 C 2.735561 3.266103 3.136904 4.031508 3.535147 15 H 2.827368 3.575074 2.838458 4.185600 4.112475 16 H 3.462462 4.067680 3.950254 4.938831 4.154258 6 7 8 9 10 6 C 0.000000 7 H 1.073256 0.000000 8 H 1.071907 1.821996 0.000000 9 C 2.730499 2.829983 3.451678 0.000000 10 C 3.272037 3.585491 4.068279 1.370993 0.000000 11 H 3.150866 2.861971 3.955696 1.077018 2.097133 12 H 4.065446 4.216062 4.966010 2.139891 1.070435 13 H 3.538413 4.119405 4.153331 2.127248 1.072662 14 C 2.200000 2.529008 2.523915 1.374962 2.421522 15 H 2.520691 3.189606 2.551002 2.128403 2.715424 16 H 2.532544 2.569226 2.640308 2.132847 3.384648 11 12 13 14 15 11 H 0.000000 12 H 2.440037 0.000000 13 H 3.056978 1.815341 0.000000 14 C 2.094283 3.390322 2.715810 0.000000 15 H 3.053526 3.778407 2.570283 1.072726 0.000000 16 H 2.420580 4.265153 3.776106 1.072224 1.820768 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 1.363219 0.071685 -0.337380 2 6 0 1.011608 1.247219 0.270585 3 1 0 1.542692 0.102251 -1.399370 4 1 0 1.050008 2.196564 -0.208210 5 1 0 0.873214 1.287827 1.334914 6 6 0 1.132635 -1.166334 0.216311 7 1 0 1.017879 -1.268727 1.278491 8 1 0 1.368951 -2.061420 -0.324024 9 6 0 -1.355156 -0.047449 0.337221 10 6 0 -1.118418 1.157467 -0.272496 11 1 0 -1.562244 -0.035648 1.394076 12 1 0 -1.303048 2.088703 0.222015 13 1 0 -0.978024 1.212847 -1.334488 14 6 0 -1.022399 -1.261488 -0.215863 15 1 0 -0.889865 -1.355263 -1.276232 16 1 0 -1.188497 -2.173725 0.322560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159987 3.8611468 2.4142070 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 230.0147028044 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998174 -0.001677 0.015246 0.058420 Ang= -6.93 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=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) = -231.606621535 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.013739609 0.002035425 -0.012295358 2 6 -0.020772554 -0.002643805 0.002004111 3 1 0.004541359 0.000239055 0.000363713 4 1 0.013132096 0.003721268 -0.006153046 5 1 0.001170121 -0.000592579 0.000000039 6 6 -0.019309788 0.000366852 -0.000317474 7 1 0.002803111 -0.001226581 -0.000093697 8 1 0.004755133 -0.000561479 0.000603462 9 6 -0.017440270 0.001520635 0.009212704 10 6 0.017320872 -0.003163637 0.005907177 11 1 -0.003663353 0.000839425 -0.000286619 12 1 -0.008635165 0.000576762 0.001325782 13 1 -0.001261282 0.000269782 -0.000440548 14 6 0.021126983 -0.000331301 0.000946765 15 1 -0.003217552 -0.000843112 -0.000287437 16 1 -0.004289321 -0.000206712 -0.000489577 ------------------------------------------------------------------- Cartesian Forces: Max 0.021126983 RMS 0.007562555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577057 RMS 0.001890339 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.04D-02 DEPred=-1.99D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 8.4853D-01 1.8835D+00 Trust test= 1.02D+00 RLast= 6.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01017 0.02101 0.02320 0.03371 0.03402 Eigenvalues --- 0.03605 0.03929 0.04068 0.04142 0.04323 Eigenvalues --- 0.04969 0.05395 0.05458 0.05799 0.06588 Eigenvalues --- 0.07128 0.07329 0.08011 0.08019 0.08080 Eigenvalues --- 0.08616 0.09263 0.09593 0.11382 0.13992 Eigenvalues --- 0.17281 0.33370 0.34567 0.36538 0.36559 Eigenvalues --- 0.36738 0.36739 0.36739 0.36750 0.36948 Eigenvalues --- 0.36949 0.39428 0.43024 0.44046 0.62158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.74889332D-03 EMin= 1.01709692D-02 Quartic linear search produced a step of 0.55363. Iteration 1 RMS(Cart)= 0.04083954 RMS(Int)= 0.00736153 Iteration 2 RMS(Cart)= 0.00575851 RMS(Int)= 0.00196204 Iteration 3 RMS(Cart)= 0.00001413 RMS(Int)= 0.00196197 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00196197 Iteration 1 RMS(Cart)= 0.00016710 RMS(Int)= 0.00007284 Iteration 2 RMS(Cart)= 0.00003852 RMS(Int)= 0.00007904 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00008204 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00008280 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00008298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58770 0.00175 0.03461 -0.02443 0.00986 2.59757 R2 2.03614 -0.00014 0.00567 -0.00426 0.00141 2.03756 R3 2.59962 0.00346 0.04584 -0.02483 0.02135 2.62097 R4 5.29759 0.00558 0.16329 0.11412 0.27978 5.57737 R5 2.01056 0.00353 0.01115 0.00083 0.01233 2.02290 R6 2.02967 -0.00003 0.00318 -0.00241 0.00076 2.03043 R7 4.15740 -0.00477 0.00000 0.00000 -0.00001 4.15739 R8 4.54554 0.00204 0.05324 0.10753 0.16114 4.70668 R9 4.52494 0.00480 0.08192 0.18248 0.26304 4.78797 R10 2.02816 0.00005 0.00195 -0.00141 0.00053 2.02869 R11 2.02561 0.00068 0.00257 0.00076 0.00333 2.02894 R12 4.15740 -0.00501 0.00000 0.00000 0.00000 4.15740 R13 2.59080 0.00055 0.03679 -0.02824 0.00856 2.59936 R14 2.03527 -0.00001 0.00451 -0.00298 0.00153 2.03680 R15 2.59830 0.00338 0.04271 -0.02184 0.02092 2.61922 R16 2.02283 0.00058 0.00726 -0.00035 0.00730 2.03013 R17 2.02704 0.00044 0.00177 0.00012 0.00188 2.02892 R18 2.02716 0.00036 0.00237 -0.00062 0.00175 2.02891 R19 2.02621 0.00052 0.00272 0.00007 0.00279 2.02900 A1 2.04431 0.00104 -0.00465 0.01640 0.01292 2.05723 A2 2.15415 -0.00225 -0.00494 -0.03176 -0.04135 2.11280 A3 1.24576 -0.00189 -0.02306 -0.02141 -0.04431 1.20144 A4 2.03773 0.00104 -0.00156 0.01702 0.01694 2.05467 A5 1.98221 0.00313 0.02148 0.04424 0.06395 2.04616 A6 1.26858 -0.00193 -0.02774 -0.02290 -0.04971 1.21887 A7 2.16148 -0.00247 0.00248 -0.02374 -0.02730 2.13417 A8 2.10076 0.00089 -0.00254 -0.00032 -0.00465 2.09611 A9 1.67497 0.00115 0.03166 0.02130 0.05449 1.72945 A10 2.00078 0.00095 -0.00712 0.00929 0.00070 2.00149 A11 1.69250 -0.00105 -0.01832 -0.01248 -0.03101 1.66150 A12 1.41363 -0.00335 -0.01782 -0.04683 -0.06482 1.34882 A13 2.09684 0.00083 -0.00085 -0.00025 -0.00366 2.09319 A14 2.10790 -0.00150 -0.00218 -0.01613 -0.02621 2.08169 A15 1.69517 0.00142 0.03924 0.02259 0.06246 1.75762 A16 2.02951 -0.00045 -0.01292 -0.00573 -0.02059 2.00892 A17 1.65645 -0.00021 -0.01752 0.00211 -0.01546 1.64099 A18 1.65170 0.00211 0.03552 0.04167 0.07752 1.72923 A19 1.25370 -0.00223 -0.02572 -0.02543 -0.05050 1.20320 A20 2.00658 0.00267 0.01471 0.03430 0.04746 2.05404 A21 1.27244 -0.00192 -0.01758 -0.02506 -0.04247 1.22997 A22 2.04876 0.00092 -0.00610 0.01002 0.00489 2.05366 A23 2.15954 -0.00251 -0.00158 -0.03042 -0.03668 2.12287 A24 2.03861 0.00125 -0.00176 0.01678 0.01584 2.05444 A25 1.66419 0.00199 0.03371 0.02745 0.06240 1.72658 A26 1.58826 0.00161 0.02210 0.04154 0.06240 1.65066 A27 1.68663 -0.00076 -0.01041 -0.01194 -0.02254 1.66409 A28 2.12167 0.00269 0.03141 0.01707 0.04824 2.16992 A29 1.45672 -0.00140 -0.00712 -0.00431 -0.00990 1.44682 A30 2.12862 -0.00097 0.00849 -0.00958 -0.00661 2.12201 A31 2.10398 0.00045 -0.00617 -0.00338 -0.01179 2.09219 A32 2.02087 -0.00025 -0.01212 -0.00210 -0.01492 2.00596 A33 1.69094 0.00143 0.02848 0.02401 0.05312 1.74406 A34 1.64781 0.00003 -0.00955 0.00568 -0.00401 1.64380 A35 1.66082 0.00185 0.03883 0.03769 0.07696 1.73777 A36 2.09984 0.00063 -0.00277 -0.00217 -0.00790 2.09194 A37 2.10799 -0.00145 -0.00045 -0.01642 -0.02380 2.08420 A38 2.02766 -0.00027 -0.01250 -0.00354 -0.01872 2.00894 D1 -0.16745 -0.00155 -0.03186 -0.03701 -0.06867 -0.23612 D2 -3.08291 0.00182 0.01877 0.04347 0.06232 -3.02058 D3 1.42534 0.00214 0.02131 0.04508 0.06637 1.49171 D4 -2.97340 -0.00122 0.01280 -0.04656 -0.03543 -3.00883 D5 0.39433 0.00216 0.06344 0.03392 0.09557 0.48989 D6 -1.38061 0.00248 0.06598 0.03553 0.09961 -1.28100 D7 -2.04451 -0.00411 -0.04685 -0.07507 -0.12045 -2.16496 D8 1.32322 -0.00073 0.00379 0.00541 0.01055 1.33377 D9 -0.45172 -0.00041 0.00633 0.00702 0.01459 -0.43713 D10 -0.41147 -0.00283 -0.06913 -0.04793 -0.11534 -0.52681 D11 3.07333 0.00102 -0.00057 0.02818 0.02809 3.10142 D12 1.33248 -0.00202 -0.06607 -0.03169 -0.09610 1.23637 D13 3.06460 -0.00250 -0.02420 -0.05739 -0.08146 2.98315 D14 0.26621 0.00136 0.04435 0.01872 0.06198 0.32819 D15 -1.47464 -0.00169 -0.02114 -0.04115 -0.06222 -1.53686 D16 -1.33055 0.00004 -0.01195 -0.01989 -0.03279 -1.36334 D17 2.15424 0.00390 0.05660 0.05622 0.11064 2.26488 D18 0.41339 0.00086 -0.00889 -0.00365 -0.01355 0.39984 D19 0.82305 0.00010 -0.02463 0.00276 -0.02436 0.79870 D20 -1.13885 0.00033 -0.00665 0.00654 -0.00133 -1.14017 D21 -3.09643 0.00005 0.00358 0.00222 0.00528 -3.09115 D22 -1.13536 0.00016 -0.00870 -0.00002 -0.00986 -1.14523 D23 -3.09726 0.00038 0.00927 0.00376 0.01317 -3.08409 D24 1.22834 0.00010 0.01951 -0.00057 0.01977 1.24811 D25 -3.09425 0.00017 0.00499 -0.00390 0.00097 -3.09328 D26 1.22703 0.00040 0.02297 -0.00012 0.02400 1.25104 D27 -0.73055 0.00012 0.03320 -0.00444 0.03061 -0.69994 D28 2.05326 0.00322 0.04700 0.05007 0.09696 2.15021 D29 -1.30281 0.00005 -0.00075 -0.02710 -0.02789 -1.33070 D30 1.01511 0.00198 -0.00103 0.02148 0.01523 1.03035 D31 -3.13469 0.00136 0.01031 0.01907 0.02833 -3.10636 D32 -1.10821 0.00127 0.00053 0.02177 0.01963 -1.08858 D33 -1.10820 0.00104 -0.00188 0.01985 0.01561 -1.09259 D34 1.02518 0.00042 0.00947 0.01744 0.02871 1.05390 D35 3.05166 0.00033 -0.00031 0.02015 0.02001 3.07167 D36 2.12491 -0.00032 0.02186 0.01954 0.04421 2.16912 D37 -0.90691 -0.00163 0.01310 -0.02221 -0.00379 -0.91070 D38 1.20980 -0.00076 0.01323 -0.01943 -0.00333 1.20647 D39 -3.03446 -0.00078 0.00444 -0.01724 -0.01171 -3.04617 D40 1.20913 -0.00057 0.01611 -0.01806 0.00055 1.20968 D41 -2.95735 0.00031 0.01624 -0.01528 0.00101 -2.95633 D42 -0.91843 0.00028 0.00746 -0.01309 -0.00736 -0.92579 D43 -3.03331 -0.00076 0.00613 -0.01785 -0.01166 -3.04497 D44 -0.91660 0.00011 0.00626 -0.01507 -0.01120 -0.92780 D45 1.12232 0.00009 -0.00252 -0.01288 -0.01958 1.10274 D46 -0.44935 -0.00071 0.00657 0.00556 0.01307 -0.43628 D47 -0.46708 -0.00065 0.00537 0.00374 0.00975 -0.45733 D48 -2.09934 -0.00374 -0.04094 -0.05977 -0.10028 -2.19962 D49 1.31268 -0.00028 0.01412 0.00775 0.02215 1.33482 D50 1.45811 0.00121 0.01257 0.03190 0.04500 1.50311 D51 1.44038 0.00127 0.01136 0.03009 0.04168 1.48206 D52 -0.19188 -0.00182 -0.03495 -0.03343 -0.06835 -0.26023 D53 -3.06305 0.00164 0.02012 0.03410 0.05408 -3.00897 D54 -1.38768 0.00231 0.05670 0.04305 0.09862 -1.28905 D55 -1.40540 0.00237 0.05549 0.04123 0.09530 -1.31010 D56 -3.03767 -0.00072 0.00918 -0.02229 -0.01473 -3.05239 D57 0.37435 0.00274 0.06425 0.04524 0.10770 0.48205 D58 0.41286 0.00086 -0.00996 -0.00387 -0.01547 0.39739 D59 -1.31898 -0.00019 -0.01559 -0.02478 -0.04137 -1.36035 D60 2.16190 0.00362 0.05312 0.05212 0.10300 2.26490 D61 1.34313 -0.00229 -0.06353 -0.04159 -0.10417 1.23896 D62 -0.38871 -0.00334 -0.06916 -0.06250 -0.13007 -0.51879 D63 3.09217 0.00047 -0.00045 0.01441 0.01430 3.10647 D64 -1.50424 -0.00116 -0.01914 -0.02951 -0.04882 -1.55305 D65 3.04711 -0.00221 -0.02477 -0.05042 -0.07472 2.97239 D66 0.24481 0.00161 0.04394 0.02648 0.06965 0.31446 Item Value Threshold Converged? Maximum Force 0.008532 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.241549 0.001800 NO RMS Displacement 0.045499 0.001200 NO Predicted change in Energy=-5.673432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229947 -0.017573 -0.566858 2 6 0 1.958621 1.160878 0.086662 3 1 0 2.344808 0.015204 -1.638451 4 1 0 2.067492 2.115027 -0.386261 5 1 0 1.947379 1.191203 1.160634 6 6 0 1.933366 -1.242035 0.013131 7 1 0 1.954905 -1.348070 1.081203 8 1 0 2.123058 -2.143699 -0.538035 9 6 0 -0.522697 0.001070 0.497786 10 6 0 -0.229901 1.186081 -0.136318 11 1 0 -0.645458 0.023367 1.568365 12 1 0 -0.355227 2.133119 0.355138 13 1 0 -0.220642 1.230545 -1.209016 14 6 0 -0.263860 -1.224340 -0.095896 15 1 0 -0.289952 -1.316371 -1.165281 16 1 0 -0.476619 -2.127490 0.444371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374574 0.000000 3 H 1.078229 2.106591 0.000000 4 H 2.146390 1.070471 2.460516 0.000000 5 H 2.127255 1.074459 3.061993 1.805758 0.000000 6 C 1.386958 2.404170 2.116047 3.383395 2.690280 7 H 2.135878 2.698879 3.067093 3.762867 2.540526 8 H 2.129006 3.367123 2.433299 4.261791 3.746720 9 C 2.951417 2.769678 3.575792 3.458241 2.820826 10 C 2.772183 2.199996 3.202574 2.490668 2.534297 11 H 3.581732 3.204778 4.384680 3.944071 2.872784 12 H 3.486929 2.524127 3.968645 2.533686 2.614961 13 H 2.824102 2.536301 2.871063 2.587430 3.212025 14 C 2.810189 3.265274 3.274307 4.082999 3.507605 15 H 2.897392 3.572143 2.989806 4.235435 4.086987 16 H 3.577686 4.107520 4.109712 5.016114 4.171633 6 7 8 9 10 6 C 0.000000 7 H 1.073539 0.000000 8 H 1.073669 1.811969 0.000000 9 C 2.795075 2.880810 3.559912 0.000000 10 C 3.255427 3.560570 4.096977 1.375525 0.000000 11 H 3.266546 2.979942 4.098509 1.077826 2.104884 12 H 4.092222 4.240584 5.023029 2.143368 1.074298 13 H 3.499578 4.077667 4.162771 2.125092 1.073659 14 C 2.200000 2.514715 2.595781 1.386032 2.410999 15 H 2.517404 3.176016 2.626885 2.134388 2.706407 16 H 2.603464 2.631608 2.779155 2.129729 3.373103 11 12 13 14 15 11 H 0.000000 12 H 2.450961 0.000000 13 H 3.058038 1.810892 0.000000 14 C 2.114748 3.388851 2.695805 0.000000 15 H 3.064980 3.770267 2.548234 1.073654 0.000000 16 H 2.432706 4.263272 3.751748 1.073701 1.812108 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 1.446607 0.000152 -0.311821 2 6 0 1.078515 1.184460 0.280950 3 1 0 1.727128 0.023282 -1.352663 4 1 0 1.261201 2.134306 -0.177662 5 1 0 0.900070 1.224439 1.339733 6 6 0 1.061411 -1.219014 0.225683 7 1 0 0.916061 -1.315446 1.284957 8 1 0 1.333330 -2.125617 -0.281167 9 6 0 -1.438300 0.028656 0.310565 10 6 0 -1.048469 1.207888 -0.280631 11 1 0 -1.726384 0.060590 1.348686 12 1 0 -1.247433 2.159319 0.176871 13 1 0 -0.872069 1.242705 -1.339128 14 6 0 -1.091941 -1.202069 -0.224633 15 1 0 -0.951182 -1.303707 -1.284157 16 1 0 -1.387665 -2.100303 0.283853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691076 3.6769648 2.3449089 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 228.0491393974 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.000127 0.013104 0.027739 Ang= 3.52 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=4724575. 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) = -231.613233643 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0021 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 -0.007946849 -0.000637144 -0.002208881 2 6 -0.013545250 0.002712270 0.000207130 3 1 0.003499774 -0.000287857 0.001882619 4 1 0.007208171 0.000688198 -0.002353402 5 1 0.000035063 -0.000603071 -0.000917194 6 6 -0.011881516 -0.000922734 -0.001530816 7 1 0.000997980 0.000382062 -0.000277245 8 1 -0.000253462 -0.001179186 0.000672678 9 6 0.005465908 0.000108396 0.002503998 10 6 0.010289258 0.001795574 0.002102332 11 1 -0.003230343 -0.000328336 -0.001443293 12 1 -0.004343172 -0.001380529 0.000670382 13 1 0.000411754 -0.000072692 0.000300995 14 6 0.013603403 0.000347599 0.000505049 15 1 -0.000807303 0.000322036 0.000298751 16 1 0.000496585 -0.000944586 -0.000413104 ------------------------------------------------------------------- Cartesian Forces: Max 0.013603403 RMS 0.004216082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011091756 RMS 0.001528781 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.61D-03 DEPred=-5.67D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 1.4270D+00 2.0321D+00 Trust test= 1.17D+00 RLast= 6.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00984 0.01738 0.02030 0.03242 0.03392 Eigenvalues --- 0.03630 0.03938 0.04054 0.04202 0.04506 Eigenvalues --- 0.05061 0.05380 0.05721 0.05942 0.06479 Eigenvalues --- 0.06847 0.07045 0.07899 0.07941 0.08014 Eigenvalues --- 0.09045 0.09358 0.09739 0.11236 0.13870 Eigenvalues --- 0.18116 0.33074 0.34584 0.36538 0.36580 Eigenvalues --- 0.36737 0.36739 0.36739 0.36773 0.36944 Eigenvalues --- 0.36949 0.39902 0.43057 0.44346 0.61673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22661982D-03 EMin= 9.84011773D-03 Quartic linear search produced a step of 0.15486. Iteration 1 RMS(Cart)= 0.01408418 RMS(Int)= 0.00035753 Iteration 2 RMS(Cart)= 0.00019655 RMS(Int)= 0.00028249 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028249 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000844 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59757 0.00212 0.00153 0.00394 0.00543 2.60300 R2 2.03756 -0.00151 0.00022 -0.00468 -0.00447 2.03309 R3 2.62097 0.00107 0.00331 -0.00020 0.00313 2.62410 R4 5.57737 -0.00563 0.04333 -0.02024 0.02331 5.60067 R5 2.02290 0.00125 0.00191 0.00045 0.00246 2.02535 R6 2.03043 -0.00093 0.00012 -0.00290 -0.00278 2.02765 R7 4.15739 -0.00620 0.00000 0.00000 -0.00001 4.15738 R8 4.70668 -0.00025 0.02495 0.05891 0.08380 4.79048 R9 4.78797 0.00217 0.04073 0.10793 0.14866 4.93663 R10 2.02869 -0.00029 0.00008 -0.00092 -0.00084 2.02786 R11 2.02894 0.00060 0.00052 0.00173 0.00225 2.03119 R12 4.15740 -0.01109 0.00000 0.00000 0.00000 4.15740 R13 2.59936 0.00097 0.00133 0.00241 0.00374 2.60311 R14 2.03680 -0.00107 0.00024 -0.00335 -0.00312 2.03368 R15 2.61922 0.00114 0.00324 0.00068 0.00393 2.62315 R16 2.03013 -0.00055 0.00113 -0.00121 -0.00003 2.03010 R17 2.02892 -0.00030 0.00029 -0.00102 -0.00073 2.02819 R18 2.02891 -0.00031 0.00027 -0.00102 -0.00075 2.02817 R19 2.02900 0.00049 0.00043 0.00142 0.00185 2.03085 A1 2.05723 -0.00003 0.00200 0.00164 0.00352 2.06075 A2 2.11280 0.00039 -0.00640 0.01011 0.00331 2.11611 A3 1.20144 0.00011 -0.00686 0.00652 -0.00035 1.20109 A4 2.05467 -0.00005 0.00262 0.00053 0.00313 2.05780 A5 2.04616 0.00181 0.00990 0.02422 0.03391 2.08008 A6 1.21887 -0.00059 -0.00770 0.00648 -0.00119 1.21768 A7 2.13417 -0.00130 -0.00423 -0.00708 -0.01271 2.12146 A8 2.09611 0.00001 -0.00072 -0.00494 -0.00597 2.09013 A9 1.72945 -0.00071 0.00844 -0.00371 0.00494 1.73439 A10 2.00149 0.00073 0.00011 0.00335 0.00285 2.00433 A11 1.66150 -0.00021 -0.00480 -0.00283 -0.00772 1.65377 A12 1.34882 -0.00311 -0.01004 -0.03103 -0.04119 1.30763 A13 2.09319 -0.00026 -0.00057 -0.00897 -0.00987 2.08332 A14 2.08169 0.00036 -0.00406 0.01329 0.00833 2.09002 A15 1.75762 0.00031 0.00967 -0.00965 0.00014 1.75777 A16 2.00892 -0.00025 -0.00319 -0.00307 -0.00658 2.00234 A17 1.64099 0.00014 -0.00239 0.00721 0.00483 1.64582 A18 1.72923 -0.00017 0.01201 -0.00049 0.01153 1.74076 A19 1.20320 -0.00025 -0.00782 0.00486 -0.00296 1.20024 A20 2.05404 0.00173 0.00735 0.02005 0.02724 2.08128 A21 1.22997 -0.00138 -0.00658 -0.00068 -0.00728 1.22270 A22 2.05366 0.00060 0.00076 0.00514 0.00587 2.05953 A23 2.12287 -0.00089 -0.00568 0.00286 -0.00324 2.11963 A24 2.05444 0.00034 0.00245 -0.00011 0.00244 2.05689 A25 1.72658 0.00017 0.00966 -0.00106 0.00886 1.73544 A26 1.65066 0.00111 0.00966 0.02126 0.03086 1.68153 A27 1.66409 -0.00022 -0.00349 -0.00405 -0.00766 1.65643 A28 2.16992 0.00044 0.00747 -0.00736 -0.00019 2.16973 A29 1.44682 -0.00065 -0.00153 -0.00390 -0.00505 1.44177 A30 2.12201 -0.00053 -0.00102 -0.00433 -0.00643 2.11558 A31 2.09219 -0.00002 -0.00183 -0.00242 -0.00451 2.08768 A32 2.00596 0.00015 -0.00231 0.00079 -0.00174 2.00422 A33 1.74406 0.00127 0.00823 -0.00075 0.00762 1.75168 A34 1.64380 -0.00015 -0.00062 0.00483 0.00427 1.64807 A35 1.73777 -0.00081 0.01192 -0.00557 0.00635 1.74413 A36 2.09194 -0.00014 -0.00122 -0.00662 -0.00824 2.08371 A37 2.08420 0.00005 -0.00369 0.00924 0.00471 2.08890 A38 2.00894 -0.00008 -0.00290 -0.00215 -0.00544 2.00351 D1 -0.23612 -0.00089 -0.01063 -0.00293 -0.01339 -0.24951 D2 -3.02058 0.00085 0.00965 0.02552 0.03513 -2.98545 D3 1.49171 0.00153 0.01028 0.03258 0.04292 1.53463 D4 -3.00883 -0.00181 -0.00549 -0.04024 -0.04575 -3.05458 D5 0.48989 -0.00007 0.01480 -0.01180 0.00277 0.49267 D6 -1.28100 0.00061 0.01543 -0.00473 0.01056 -1.27044 D7 -2.16496 -0.00302 -0.01865 -0.03320 -0.05155 -2.21651 D8 1.33377 -0.00129 0.00163 -0.00475 -0.00303 1.33074 D9 -0.43713 -0.00060 0.00226 0.00231 0.00476 -0.43237 D10 -0.52681 -0.00052 -0.01786 0.00905 -0.00862 -0.53542 D11 3.10142 -0.00011 0.00435 0.00699 0.01138 3.11280 D12 1.23637 -0.00024 -0.01488 0.00890 -0.00578 1.23059 D13 2.98315 -0.00145 -0.01261 -0.02844 -0.04100 2.94215 D14 0.32819 -0.00103 0.00960 -0.03050 -0.02101 0.30718 D15 -1.53686 -0.00116 -0.00963 -0.02858 -0.03817 -1.57502 D16 -1.36334 0.00038 -0.00508 0.00195 -0.00323 -1.36657 D17 2.26488 0.00080 0.01713 -0.00011 0.01676 2.28165 D18 0.39984 0.00067 -0.00210 0.00180 -0.00039 0.39944 D19 0.79870 -0.00038 -0.00377 -0.00734 -0.01152 0.78717 D20 -1.14017 -0.00060 -0.00021 -0.01104 -0.01144 -1.15161 D21 -3.09115 -0.00011 0.00082 -0.00717 -0.00638 -3.09753 D22 -1.14523 0.00000 -0.00153 -0.00665 -0.00842 -1.15365 D23 -3.08409 -0.00022 0.00204 -0.01035 -0.00833 -3.09243 D24 1.24811 0.00027 0.00306 -0.00649 -0.00328 1.24484 D25 -3.09328 0.00065 0.00015 -0.00528 -0.00527 -3.09855 D26 1.25104 0.00043 0.00372 -0.00898 -0.00518 1.24585 D27 -0.69994 0.00092 0.00474 -0.00511 -0.00013 -0.70007 D28 2.15021 0.00093 0.01501 0.01232 0.02721 2.17742 D29 -1.33070 -0.00083 -0.00432 -0.01614 -0.02058 -1.35128 D30 1.03035 -0.00004 0.00236 -0.01190 -0.01026 1.02008 D31 -3.10636 -0.00029 0.00439 -0.01149 -0.00711 -3.11347 D32 -1.08858 0.00000 0.00304 -0.00821 -0.00553 -1.09411 D33 -1.09259 0.00015 0.00242 -0.00534 -0.00320 -1.09579 D34 1.05390 -0.00010 0.00445 -0.00493 -0.00005 1.05384 D35 3.07167 0.00018 0.00310 -0.00165 0.00153 3.07320 D36 2.16912 -0.00072 0.00685 -0.00276 0.00462 2.17374 D37 -0.91070 -0.00018 -0.00059 -0.00338 -0.00344 -0.91414 D38 1.20647 -0.00012 -0.00052 -0.00916 -0.00938 1.19709 D39 -3.04617 -0.00037 -0.00181 -0.01121 -0.01293 -3.05910 D40 1.20968 -0.00035 0.00009 -0.01269 -0.01236 1.19732 D41 -2.95633 -0.00029 0.00016 -0.01846 -0.01830 -2.97464 D42 -0.92579 -0.00054 -0.00114 -0.02051 -0.02185 -0.94764 D43 -3.04497 -0.00061 -0.00181 -0.01438 -0.01618 -3.06115 D44 -0.92780 -0.00055 -0.00173 -0.02016 -0.02212 -0.94992 D45 1.10274 -0.00080 -0.00303 -0.02220 -0.02567 1.07708 D46 -0.43628 -0.00094 0.00202 0.00153 0.00370 -0.43258 D47 -0.45733 -0.00049 0.00151 0.00840 0.00982 -0.44751 D48 -2.19962 -0.00224 -0.01553 -0.02223 -0.03754 -2.23716 D49 1.33482 -0.00110 0.00343 -0.00460 -0.00119 1.33363 D50 1.50311 0.00082 0.00697 0.02548 0.03258 1.53569 D51 1.48206 0.00127 0.00645 0.03236 0.03870 1.52076 D52 -0.26023 -0.00048 -0.01058 0.00173 -0.00866 -0.26889 D53 -3.00897 0.00066 0.00837 0.01936 0.02769 -2.98128 D54 -1.28905 0.00058 0.01527 -0.00001 0.01520 -1.27385 D55 -1.31010 0.00103 0.01476 0.00687 0.02133 -1.28877 D56 -3.05239 -0.00071 -0.00228 -0.02376 -0.02603 -3.07843 D57 0.48205 0.00042 0.01668 -0.00613 0.01031 0.49237 D58 0.39739 0.00083 -0.00240 0.00346 0.00095 0.39834 D59 -1.36035 0.00027 -0.00641 0.00008 -0.00638 -1.36673 D60 2.26490 0.00069 0.01595 -0.00043 0.01529 2.28020 D61 1.23896 -0.00021 -0.01613 0.00733 -0.00870 1.23026 D62 -0.51879 -0.00078 -0.02014 0.00394 -0.01603 -0.53482 D63 3.10647 -0.00036 0.00221 0.00343 0.00564 3.11211 D64 -1.55305 -0.00050 -0.00756 -0.01917 -0.02670 -1.57976 D65 2.97239 -0.00106 -0.01157 -0.02256 -0.03404 2.93835 D66 0.31446 -0.00064 0.01079 -0.02307 -0.01236 0.30209 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.081415 0.001800 NO RMS Displacement 0.014074 0.001200 NO Predicted change in Energy=-7.595377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229896 -0.018273 -0.573805 2 6 0 1.957496 1.165507 0.075678 3 1 0 2.376328 0.010875 -1.639261 4 1 0 2.110575 2.113952 -0.399415 5 1 0 1.949117 1.194769 1.148232 6 6 0 1.933851 -1.243795 0.008180 7 1 0 1.964843 -1.340211 1.076487 8 1 0 2.132159 -2.152151 -0.531155 9 6 0 -0.529892 0.000097 0.506493 10 6 0 -0.233256 1.188127 -0.124469 11 1 0 -0.677222 0.017128 1.572401 12 1 0 -0.387426 2.132006 0.364824 13 1 0 -0.227020 1.232012 -1.196827 14 6 0 -0.263781 -1.223815 -0.091906 15 1 0 -0.298757 -1.305814 -1.161457 16 1 0 -0.481693 -2.133501 0.437175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377449 0.000000 3 H 1.075866 2.109410 0.000000 4 H 2.142670 1.071771 2.455764 0.000000 5 H 2.125022 1.072986 3.058468 1.807256 0.000000 6 C 1.388615 2.410363 2.117556 3.387009 2.691941 7 H 2.131017 2.698202 3.061052 3.759091 2.536044 8 H 2.136540 3.377219 2.442580 4.268191 3.749096 9 C 2.963749 2.780447 3.612547 3.501588 2.825696 10 C 2.779284 2.199992 3.238896 2.535013 2.526374 11 H 3.613694 3.240477 4.431588 4.007061 2.909367 12 H 3.514982 2.552721 4.019190 2.612354 2.636584 13 H 2.826271 2.528992 2.909355 2.622601 3.199416 14 C 2.811402 3.266653 3.299840 4.107654 3.504913 15 H 2.897789 3.567718 3.019611 4.252105 4.079280 16 H 3.584547 4.118711 4.132580 5.045849 4.182323 6 7 8 9 10 6 C 0.000000 7 H 1.073096 0.000000 8 H 1.074858 1.808799 0.000000 9 C 2.804571 2.888776 3.577066 0.000000 10 C 3.260091 3.558992 4.113154 1.377505 0.000000 11 H 3.294604 3.011446 4.125935 1.076177 2.108960 12 H 4.112366 4.253930 5.050256 2.141355 1.074283 13 H 3.500147 4.072904 4.178684 2.123828 1.073274 14 C 2.200001 2.519019 2.606775 1.388113 2.412355 15 H 2.521198 3.183310 2.650080 2.130935 2.701736 16 H 2.609687 2.650201 2.787514 2.135268 3.377925 11 12 13 14 15 11 H 0.000000 12 H 2.452536 0.000000 13 H 3.057327 1.809550 0.000000 14 C 2.116788 3.389016 2.693193 0.000000 15 H 3.060619 3.762446 2.539086 1.073260 0.000000 16 H 2.439707 4.267162 3.749867 1.074681 1.809463 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 1.451092 0.003841 -0.308344 2 6 0 1.074394 1.192219 0.277508 3 1 0 1.769096 0.024397 -1.335933 4 1 0 1.301124 2.137077 -0.174742 5 1 0 0.891338 1.230576 1.334067 6 6 0 1.066389 -1.217634 0.228549 7 1 0 0.923095 -1.304859 1.288452 8 1 0 1.351546 -2.129901 -0.263157 9 6 0 -1.447852 0.022500 0.307762 10 6 0 -1.054519 1.206070 -0.277021 11 1 0 -1.766897 0.048121 1.335239 12 1 0 -1.288038 2.153575 0.172186 13 1 0 -0.873740 1.240852 -1.334389 14 6 0 -1.085609 -1.205594 -0.228358 15 1 0 -0.945723 -1.296800 -1.288546 16 1 0 -1.385171 -2.111444 0.266252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661230 3.6542493 2.3312058 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 227.6650291717 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000024 0.001958 -0.001817 Ang= -0.31 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=4724521. 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) = -231.614321449 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0022 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 -0.007068817 -0.001709800 -0.000048331 2 6 -0.011221171 0.000451236 -0.000840574 3 1 0.002131043 -0.000051985 0.000147661 4 1 0.004165433 0.000283425 -0.001625006 5 1 -0.000354652 -0.000069244 0.000100270 6 6 -0.011092454 0.001015585 -0.000897178 7 1 -0.000272227 0.000056881 0.000270110 8 1 -0.000717096 0.000202713 0.000057294 9 6 0.006377630 -0.001656133 0.000551701 10 6 0.008962045 0.001053787 0.001381038 11 1 -0.002135757 -0.000009439 -0.000307096 12 1 -0.002505213 -0.001050315 0.000759621 13 1 0.000703687 0.000086677 0.000052466 14 6 0.011828963 0.001358906 0.000603085 15 1 0.000371574 0.000029570 -0.000138983 16 1 0.000827012 0.000008138 -0.000066075 ------------------------------------------------------------------- Cartesian Forces: Max 0.011828963 RMS 0.003574333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011684932 RMS 0.001468106 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.09D-03 DEPred=-7.60D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.4000D+00 7.4369D-01 Trust test= 1.43D+00 RLast= 2.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00846 0.01236 0.02034 0.03227 0.03467 Eigenvalues --- 0.03530 0.03609 0.03966 0.04032 0.04305 Eigenvalues --- 0.05001 0.05385 0.05724 0.06027 0.06541 Eigenvalues --- 0.06765 0.07022 0.07793 0.07925 0.07980 Eigenvalues --- 0.09102 0.09359 0.09772 0.11129 0.13991 Eigenvalues --- 0.18145 0.32744 0.34439 0.36538 0.36644 Eigenvalues --- 0.36735 0.36739 0.36739 0.36884 0.36948 Eigenvalues --- 0.37349 0.39993 0.43151 0.44389 0.62872 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.59414042D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94743 -0.94743 Iteration 1 RMS(Cart)= 0.01753500 RMS(Int)= 0.00045431 Iteration 2 RMS(Cart)= 0.00034459 RMS(Int)= 0.00027186 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027186 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00001249 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001571 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001689 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60300 0.00060 0.00515 -0.00114 0.00400 2.60700 R2 2.03309 0.00014 -0.00423 0.00361 -0.00062 2.03247 R3 2.62410 -0.00100 0.00297 -0.00728 -0.00425 2.61985 R4 5.60067 -0.00625 0.02208 -0.03664 -0.01449 5.58618 R5 2.02535 0.00122 0.00233 0.00120 0.00375 2.02910 R6 2.02765 0.00010 -0.00264 0.00231 -0.00033 2.02732 R7 4.15738 -0.00594 -0.00001 0.00000 0.00000 4.15738 R8 4.79048 -0.00102 0.07939 0.02142 0.10064 4.89112 R9 4.93663 0.00102 0.14085 0.05493 0.19595 5.13258 R10 2.02786 0.00026 -0.00079 0.00195 0.00115 2.02901 R11 2.03119 -0.00033 0.00213 -0.00285 -0.00072 2.03047 R12 4.15740 -0.01168 0.00000 0.00000 0.00000 4.15740 R13 2.60311 0.00026 0.00355 0.00057 0.00406 2.60717 R14 2.03368 -0.00001 -0.00295 0.00196 -0.00099 2.03268 R15 2.62315 -0.00087 0.00373 -0.00612 -0.00239 2.62076 R16 2.03010 -0.00022 -0.00003 -0.00011 -0.00009 2.03001 R17 2.02819 -0.00004 -0.00069 0.00034 -0.00034 2.02785 R18 2.02817 0.00012 -0.00071 0.00127 0.00056 2.02873 R19 2.03085 -0.00021 0.00175 -0.00197 -0.00022 2.03063 A1 2.06075 0.00010 0.00333 0.00061 0.00291 2.06365 A2 2.11611 -0.00032 0.00314 0.00395 0.00698 2.12309 A3 1.20109 0.00014 -0.00034 0.00794 0.00764 1.20873 A4 2.05780 0.00031 0.00297 0.00269 0.00495 2.06275 A5 2.08008 0.00144 0.03213 0.00917 0.04113 2.12121 A6 1.21768 -0.00115 -0.00113 0.00383 0.00261 1.22029 A7 2.12146 -0.00115 -0.01204 -0.00568 -0.01918 2.10229 A8 2.09013 0.00025 -0.00566 0.00363 -0.00219 2.08794 A9 1.73439 -0.00058 0.00468 -0.00421 0.00041 1.73480 A10 2.00433 0.00045 0.00270 0.00067 0.00265 2.00698 A11 1.65377 -0.00030 -0.00732 -0.00382 -0.01134 1.64243 A12 1.30763 -0.00253 -0.03902 -0.01690 -0.05604 1.25158 A13 2.08332 0.00033 -0.00935 0.00952 0.00018 2.08350 A14 2.09002 -0.00035 0.00789 -0.00277 0.00501 2.09503 A15 1.75777 0.00089 0.00014 -0.01134 -0.01122 1.74655 A16 2.00234 0.00012 -0.00623 0.00521 -0.00109 2.00125 A17 1.64582 -0.00050 0.00458 -0.00250 0.00207 1.64789 A18 1.74076 -0.00061 0.01093 -0.01000 0.00091 1.74167 A19 1.20024 -0.00018 -0.00281 0.00895 0.00607 1.20631 A20 2.08128 0.00131 0.02581 0.00896 0.03468 2.11597 A21 1.22270 -0.00131 -0.00689 0.00220 -0.00471 1.21798 A22 2.05953 0.00043 0.00557 0.00027 0.00518 2.06471 A23 2.11963 -0.00094 -0.00307 0.00376 0.00064 2.12026 A24 2.05689 0.00049 0.00231 0.00283 0.00499 2.06188 A25 1.73544 -0.00005 0.00839 -0.00611 0.00239 1.73783 A26 1.68153 0.00090 0.02924 0.00957 0.03909 1.72062 A27 1.65643 -0.00026 -0.00725 -0.00203 -0.00959 1.64684 A28 2.16973 0.00024 -0.00018 -0.00817 -0.00924 2.16049 A29 1.44177 -0.00066 -0.00478 -0.00756 -0.01184 1.42993 A30 2.11558 -0.00058 -0.00609 -0.00616 -0.01307 2.10251 A31 2.08768 0.00019 -0.00428 0.00270 -0.00161 2.08607 A32 2.00422 0.00016 -0.00165 0.00310 0.00120 2.00542 A33 1.75168 0.00104 0.00722 -0.00965 -0.00252 1.74916 A34 1.64807 -0.00055 0.00404 -0.00384 0.00024 1.64831 A35 1.74413 -0.00080 0.00602 -0.01115 -0.00511 1.73902 A36 2.08371 0.00032 -0.00780 0.00805 0.00023 2.08394 A37 2.08890 -0.00028 0.00446 0.00065 0.00498 2.09389 A38 2.00351 0.00009 -0.00515 0.00346 -0.00176 2.00175 D1 -0.24951 -0.00075 -0.01268 0.00553 -0.00691 -0.25642 D2 -2.98545 0.00047 0.03329 0.00933 0.04254 -2.94291 D3 1.53463 0.00112 0.04066 0.01543 0.05632 1.59095 D4 -3.05458 -0.00112 -0.04334 -0.01931 -0.06241 -3.11699 D5 0.49267 0.00010 0.00263 -0.01550 -0.01295 0.47971 D6 -1.27044 0.00074 0.01001 -0.00940 0.00082 -1.26962 D7 -2.21651 -0.00245 -0.04884 -0.00820 -0.05679 -2.27330 D8 1.33074 -0.00122 -0.00287 -0.00440 -0.00734 1.32340 D9 -0.43237 -0.00058 0.00451 0.00170 0.00643 -0.42594 D10 -0.53542 -0.00016 -0.00816 0.02711 0.01896 -0.51646 D11 3.11280 -0.00040 0.01078 -0.00059 0.01019 3.12299 D12 1.23059 -0.00012 -0.00548 0.02011 0.01463 1.24522 D13 2.94215 -0.00050 -0.03885 0.00270 -0.03613 2.90602 D14 0.30718 -0.00074 -0.01991 -0.02500 -0.04490 0.26228 D15 -1.57502 -0.00045 -0.03616 -0.00430 -0.04046 -1.61548 D16 -1.36657 0.00062 -0.00306 0.01433 0.01124 -1.35533 D17 2.28165 0.00038 0.01588 -0.01337 0.00247 2.28412 D18 0.39944 0.00066 -0.00037 0.00733 0.00691 0.40635 D19 0.78717 -0.00011 -0.01092 -0.00671 -0.01777 0.76941 D20 -1.15161 -0.00027 -0.01083 -0.00926 -0.02024 -1.17184 D21 -3.09753 -0.00002 -0.00604 -0.01203 -0.01812 -3.11565 D22 -1.15365 0.00000 -0.00798 -0.00916 -0.01728 -1.17093 D23 -3.09243 -0.00016 -0.00790 -0.01171 -0.01975 -3.11218 D24 1.24484 0.00009 -0.00311 -0.01448 -0.01763 1.22720 D25 -3.09855 0.00042 -0.00499 -0.01240 -0.01758 -3.11613 D26 1.24585 0.00026 -0.00491 -0.01495 -0.02005 1.22580 D27 -0.70007 0.00051 -0.00012 -0.01772 -0.01793 -0.71800 D28 2.17742 0.00079 0.02578 0.00433 0.02972 2.20715 D29 -1.35128 -0.00040 -0.01950 0.00144 -0.01832 -1.36960 D30 1.02008 0.00013 -0.00972 -0.01365 -0.02360 0.99649 D31 -3.11347 -0.00024 -0.00674 -0.01895 -0.02551 -3.13898 D32 -1.09411 0.00001 -0.00524 -0.01471 -0.02006 -1.11417 D33 -1.09579 0.00007 -0.00303 -0.01563 -0.01870 -1.11448 D34 1.05384 -0.00030 -0.00005 -0.02093 -0.02061 1.03323 D35 3.07320 -0.00005 0.00145 -0.01669 -0.01516 3.05804 D36 2.17374 -0.00066 0.00438 -0.01770 -0.01299 2.16075 D37 -0.91414 -0.00072 -0.00326 -0.01660 -0.01991 -0.93405 D38 1.19709 -0.00032 -0.00889 -0.01120 -0.02011 1.17698 D39 -3.05910 -0.00049 -0.01225 -0.01045 -0.02274 -3.08183 D40 1.19732 -0.00033 -0.01171 -0.00967 -0.02142 1.17590 D41 -2.97464 0.00007 -0.01734 -0.00426 -0.02162 -2.99625 D42 -0.94764 -0.00011 -0.02070 -0.00352 -0.02424 -0.97188 D43 -3.06115 -0.00043 -0.01533 -0.00656 -0.02191 -3.08307 D44 -0.94992 -0.00003 -0.02096 -0.00115 -0.02211 -0.97204 D45 1.07708 -0.00020 -0.02432 -0.00041 -0.02474 1.05234 D46 -0.43258 -0.00074 0.00350 0.00234 0.00603 -0.42656 D47 -0.44751 -0.00042 0.00930 0.01135 0.02018 -0.42733 D48 -2.23716 -0.00161 -0.03557 -0.00326 -0.03856 -2.27572 D49 1.33363 -0.00102 -0.00113 -0.00305 -0.00432 1.32931 D50 1.53569 0.00061 0.03086 0.01629 0.04744 1.58313 D51 1.52076 0.00092 0.03667 0.02531 0.06159 1.58236 D52 -0.26889 -0.00027 -0.00820 0.01069 0.00286 -0.26603 D53 -2.98128 0.00032 0.02623 0.01090 0.03710 -2.94418 D54 -1.27385 0.00055 0.01440 -0.00760 0.00709 -1.26676 D55 -1.28877 0.00086 0.02020 0.00142 0.02124 -1.26753 D56 -3.07843 -0.00033 -0.02466 -0.01319 -0.03750 -3.11592 D57 0.49237 0.00026 0.00977 -0.01299 -0.00325 0.48911 D58 0.39834 0.00067 0.00090 0.00754 0.00842 0.40677 D59 -1.36673 0.00059 -0.00605 0.01558 0.00960 -1.35713 D60 2.28020 0.00028 0.01449 -0.01207 0.00244 2.28264 D61 1.23026 -0.00014 -0.00824 0.02023 0.01185 1.24211 D62 -0.53482 -0.00022 -0.01519 0.02828 0.01303 -0.52179 D63 3.11211 -0.00053 0.00535 0.00062 0.00586 3.11798 D64 -1.57976 -0.00019 -0.02530 -0.00316 -0.02847 -1.60823 D65 2.93835 -0.00027 -0.03225 0.00489 -0.02730 2.91105 D66 0.30209 -0.00058 -0.01171 -0.02276 -0.03446 0.26763 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.099344 0.001800 NO RMS Displacement 0.017552 0.001200 NO Predicted change in Energy=-6.009984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218787 -0.023134 -0.580383 2 6 0 1.955947 1.170710 0.059032 3 1 0 2.401897 -0.003328 -1.640032 4 1 0 2.163145 2.105488 -0.426977 5 1 0 1.951687 1.208447 1.131171 6 6 0 1.934301 -1.243704 0.012315 7 1 0 1.963500 -1.329209 1.082214 8 1 0 2.133868 -2.157713 -0.516135 9 6 0 -0.526854 -0.004276 0.514838 10 6 0 -0.237587 1.192314 -0.108010 11 1 0 -0.704158 0.002860 1.575751 12 1 0 -0.427117 2.125206 0.389758 13 1 0 -0.237219 1.243993 -1.179856 14 6 0 -0.262917 -1.221076 -0.095965 15 1 0 -0.294108 -1.290994 -1.166788 16 1 0 -0.477953 -2.138671 0.420241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379565 0.000000 3 H 1.075536 2.112831 0.000000 4 H 2.134868 1.073754 2.444506 0.000000 5 H 2.125453 1.072811 3.057883 1.810310 0.000000 6 C 1.386367 2.414962 2.118355 3.385622 2.695401 7 H 2.129609 2.701213 3.059539 3.756949 2.538156 8 H 2.137234 3.382436 2.444660 4.264234 3.752045 9 C 2.956080 2.784358 3.636076 3.546014 2.827318 10 C 2.781047 2.199991 3.277732 2.588270 2.515701 11 H 3.632243 3.277265 4.470891 4.080857 2.950356 12 H 3.543634 2.588326 4.080934 2.716045 2.654966 13 H 2.827887 2.519959 2.955081 2.659088 3.183303 14 C 2.797960 3.266193 3.311841 4.130542 3.508976 15 H 2.875062 3.553219 3.024977 4.256936 4.070801 16 H 3.570595 4.123875 4.134967 5.070115 4.196638 6 7 8 9 10 6 C 0.000000 7 H 1.073708 0.000000 8 H 1.074477 1.808359 0.000000 9 C 2.801071 2.877365 3.574863 0.000000 10 C 3.265848 3.552393 4.124688 1.379653 0.000000 11 H 3.310546 3.022314 4.135028 1.075651 2.113656 12 H 4.131381 4.257643 5.071753 2.135482 1.074235 13 H 3.510756 4.072039 4.199308 2.124630 1.073092 14 C 2.200001 2.521256 2.607377 1.386847 2.413553 15 H 2.521573 3.186889 2.658876 2.130184 2.700190 16 H 2.605061 2.655961 2.774667 2.137050 3.381167 11 12 13 14 15 11 H 0.000000 12 H 2.446975 0.000000 13 H 3.058074 1.810051 0.000000 14 C 2.118335 3.385334 2.692963 0.000000 15 H 3.060020 3.756455 2.535659 1.073557 0.000000 16 H 2.443875 4.264289 3.749757 1.074565 1.808595 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 1.444552 0.008924 -0.307381 2 6 0 1.066747 1.204474 0.268052 3 1 0 1.804168 0.023183 -1.320915 4 1 0 1.344934 2.137891 -0.183935 5 1 0 0.880772 1.249661 1.323653 6 6 0 1.074667 -1.210302 0.239140 7 1 0 0.923135 -1.288024 1.299256 8 1 0 1.368861 -2.125907 -0.240044 9 6 0 -1.446893 0.007513 0.307399 10 6 0 -1.066981 1.202599 -0.267822 11 1 0 -1.801238 0.020262 1.322929 12 1 0 -1.346257 2.136972 0.182660 13 1 0 -0.885682 1.246784 -1.324564 14 6 0 -1.072646 -1.210781 -0.239452 15 1 0 -0.921547 -1.288497 -1.299477 16 1 0 -1.363820 -2.126884 0.240821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636321 3.6514771 2.3272943 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 227.5571177918 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000119 0.001493 -0.003660 Ang= -0.45 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=4724521. 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) = -231.615037313 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0022 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 -0.001860703 -0.002037496 0.001191103 2 6 -0.009943585 -0.000139915 -0.001090254 3 1 0.000135466 -0.000030984 -0.000230726 4 1 0.000464282 -0.000001672 -0.000490398 5 1 -0.000212865 0.000212896 0.000075657 6 6 -0.011468147 0.001906593 -0.000500227 7 1 -0.000913968 0.000127400 -0.000298225 8 1 -0.000475508 0.000260331 -0.000446116 9 6 0.003235513 -0.002472497 -0.001273573 10 6 0.008876942 0.000345001 0.000945411 11 1 -0.000435246 0.000069878 0.000085141 12 1 -0.000303691 -0.000291608 0.000427263 13 1 0.000557907 0.000234563 0.000076925 14 6 0.011058732 0.001491773 0.001027770 15 1 0.000892634 0.000105753 0.000212770 16 1 0.000392238 0.000219985 0.000287479 ------------------------------------------------------------------- Cartesian Forces: Max 0.011468147 RMS 0.003136622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010882997 RMS 0.001334337 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.16D-04 DEPred=-6.01D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 2.4000D+00 9.5877D-01 Trust test= 1.19D+00 RLast= 3.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00711 0.01305 0.02075 0.03232 0.03263 Eigenvalues --- 0.03477 0.03568 0.03900 0.04033 0.04388 Eigenvalues --- 0.04999 0.05395 0.05698 0.06101 0.06560 Eigenvalues --- 0.06748 0.07026 0.07695 0.07921 0.07966 Eigenvalues --- 0.09078 0.09312 0.09813 0.10981 0.14208 Eigenvalues --- 0.18196 0.32250 0.34257 0.36538 0.36668 Eigenvalues --- 0.36738 0.36739 0.36766 0.36883 0.36949 Eigenvalues --- 0.37361 0.39980 0.43246 0.44400 0.63481 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.11472876D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61786 -1.15306 0.53520 Iteration 1 RMS(Cart)= 0.00911792 RMS(Int)= 0.00011821 Iteration 2 RMS(Cart)= 0.00006489 RMS(Int)= 0.00009815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009815 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60700 0.00037 -0.00044 0.00205 0.00160 2.60860 R2 2.03247 0.00025 0.00200 -0.00171 0.00030 2.03276 R3 2.61985 -0.00151 -0.00430 -0.00239 -0.00667 2.61318 R4 5.58618 -0.00536 -0.02143 -0.00036 -0.02176 5.56442 R5 2.02910 0.00104 0.00100 0.00005 0.00097 2.03007 R6 2.02732 0.00008 0.00129 -0.00140 -0.00012 2.02720 R7 4.15738 -0.00536 0.00000 0.00000 0.00000 4.15738 R8 4.89112 -0.00178 0.01733 0.00112 0.01859 4.90971 R9 5.13258 -0.00059 0.04150 0.00902 0.05050 5.18308 R10 2.02901 -0.00033 0.00116 -0.00269 -0.00153 2.02749 R11 2.03047 -0.00009 -0.00165 0.00159 -0.00005 2.03041 R12 4.15740 -0.01088 0.00000 0.00000 0.00000 4.15740 R13 2.60717 0.00012 0.00051 0.00107 0.00159 2.60876 R14 2.03268 0.00016 0.00105 -0.00096 0.00010 2.03278 R15 2.62076 -0.00187 -0.00358 -0.00385 -0.00742 2.61335 R16 2.03001 0.00031 -0.00004 0.00015 0.00012 2.03013 R17 2.02785 -0.00007 0.00018 -0.00061 -0.00043 2.02741 R18 2.02873 -0.00025 0.00075 -0.00192 -0.00117 2.02756 R19 2.03063 -0.00013 -0.00113 0.00087 -0.00026 2.03038 A1 2.06365 0.00015 -0.00009 -0.00081 -0.00077 2.06288 A2 2.12309 -0.00072 0.00254 0.00237 0.00480 2.12789 A3 1.20873 0.00005 0.00491 0.00119 0.00605 1.21478 A4 2.06275 0.00040 0.00138 -0.00228 -0.00074 2.06201 A5 2.12121 0.00088 0.00726 0.00002 0.00730 2.12851 A6 1.22029 -0.00154 0.00225 -0.00178 0.00045 1.22074 A7 2.10229 -0.00072 -0.00505 0.00107 -0.00339 2.09890 A8 2.08794 0.00021 0.00184 -0.00096 0.00099 2.08892 A9 1.73480 -0.00038 -0.00239 0.00275 0.00039 1.73519 A10 2.00698 0.00015 0.00012 -0.00099 -0.00044 2.00655 A11 1.64243 -0.00024 -0.00287 -0.00161 -0.00448 1.63795 A12 1.25158 -0.00170 -0.01258 -0.00292 -0.01542 1.23617 A13 2.08350 0.00038 0.00539 -0.00075 0.00454 2.08804 A14 2.09503 -0.00060 -0.00136 0.00122 -0.00022 2.09481 A15 1.74655 0.00137 -0.00701 0.00070 -0.00637 1.74017 A16 2.00125 0.00033 0.00285 0.00183 0.00462 2.00587 A17 1.64789 -0.00092 -0.00131 -0.00450 -0.00574 1.64216 A18 1.74167 -0.00073 -0.00561 -0.00123 -0.00678 1.73489 A19 1.20631 -0.00018 0.00534 0.00273 0.00806 1.21437 A20 2.11597 0.00076 0.00685 0.00057 0.00743 2.12339 A21 1.21798 -0.00104 0.00098 0.00028 0.00119 1.21917 A22 2.06471 0.00018 0.00006 -0.00080 -0.00078 2.06393 A23 2.12026 -0.00062 0.00213 0.00307 0.00507 2.12534 A24 2.06188 0.00032 0.00178 -0.00161 0.00012 2.06200 A25 1.73783 0.00001 -0.00326 0.00115 -0.00218 1.73565 A26 1.72062 0.00048 0.00763 0.00136 0.00896 1.72958 A27 1.64684 -0.00021 -0.00183 -0.00158 -0.00337 1.64347 A28 2.16049 0.00031 -0.00561 0.00102 -0.00449 2.15600 A29 1.42993 -0.00052 -0.00461 -0.00447 -0.00920 1.42073 A30 2.10251 -0.00038 -0.00463 -0.00077 -0.00496 2.09755 A31 2.08607 0.00021 0.00142 0.00071 0.00217 2.08824 A32 2.00542 0.00005 0.00167 -0.00038 0.00141 2.00683 A33 1.74916 0.00086 -0.00563 -0.00138 -0.00705 1.74211 A34 1.64831 -0.00074 -0.00213 -0.00350 -0.00564 1.64267 A35 1.73902 -0.00046 -0.00655 0.00023 -0.00623 1.73279 A36 2.08394 0.00037 0.00455 -0.00036 0.00411 2.08805 A37 2.09389 -0.00046 0.00056 0.00043 0.00094 2.09483 A38 2.00175 0.00024 0.00182 0.00215 0.00390 2.00564 D1 -0.25642 -0.00077 0.00290 0.00076 0.00358 -0.25284 D2 -2.94291 0.00008 0.00748 0.00321 0.01071 -2.93220 D3 1.59095 0.00054 0.01183 0.00370 0.01550 1.60645 D4 -3.11699 -0.00017 -0.01407 0.00405 -0.01009 -3.12708 D5 0.47971 0.00068 -0.00949 0.00650 -0.00296 0.47676 D6 -1.26962 0.00114 -0.00515 0.00699 0.00183 -1.26779 D7 -2.27330 -0.00178 -0.00750 0.00012 -0.00741 -2.28071 D8 1.32340 -0.00093 -0.00292 0.00257 -0.00028 1.32312 D9 -0.42594 -0.00047 0.00143 0.00306 0.00451 -0.42143 D10 -0.51646 -0.00030 0.01633 0.00333 0.01970 -0.49676 D11 3.12299 -0.00065 0.00021 -0.00236 -0.00216 3.12083 D12 1.24522 -0.00045 0.01213 -0.00178 0.01032 1.25555 D13 2.90602 0.00034 -0.00038 0.00640 0.00605 2.91207 D14 0.26228 -0.00001 -0.01650 0.00071 -0.01582 0.24647 D15 -1.61548 0.00019 -0.00457 0.00128 -0.00333 -1.61881 D16 -1.35533 0.00064 0.00867 0.00600 0.01469 -1.34064 D17 2.28412 0.00030 -0.00745 0.00031 -0.00717 2.27694 D18 0.40635 0.00050 0.00448 0.00089 0.00531 0.41166 D19 0.76941 -0.00016 -0.00481 -0.00838 -0.01311 0.75629 D20 -1.17184 -0.00014 -0.00638 -0.00871 -0.01506 -1.18691 D21 -3.11565 0.00013 -0.00778 -0.00685 -0.01466 -3.13031 D22 -1.17093 -0.00021 -0.00617 -0.00803 -0.01414 -1.18507 D23 -3.11218 -0.00019 -0.00774 -0.00835 -0.01610 -3.12827 D24 1.22720 0.00008 -0.00914 -0.00650 -0.01570 1.21151 D25 -3.11613 0.00024 -0.00804 -0.00441 -0.01241 -3.12854 D26 1.22580 0.00026 -0.00962 -0.00474 -0.01436 1.21144 D27 -0.71800 0.00053 -0.01101 -0.00289 -0.01396 -0.73196 D28 2.20715 0.00070 0.00380 0.00569 0.00943 2.21658 D29 -1.36960 -0.00008 -0.00031 0.00333 0.00302 -1.36658 D30 0.99649 0.00009 -0.00909 -0.01017 -0.01909 0.97740 D31 -3.13898 -0.00016 -0.01196 -0.01024 -0.02227 3.12193 D32 -1.11417 -0.00008 -0.00943 -0.01074 -0.02011 -1.13428 D33 -1.11448 0.00000 -0.00984 -0.00930 -0.01912 -1.13361 D34 1.03323 -0.00025 -0.01271 -0.00937 -0.02231 1.01092 D35 3.05804 -0.00017 -0.01018 -0.00988 -0.02014 3.03790 D36 2.16075 -0.00040 -0.01050 -0.00710 -0.01772 2.14303 D37 -0.93405 -0.00069 -0.01046 -0.00348 -0.01386 -0.94791 D38 1.17698 -0.00032 -0.00740 -0.00502 -0.01239 1.16459 D39 -3.08183 -0.00032 -0.00713 -0.00356 -0.01066 -3.09250 D40 1.17590 -0.00026 -0.00662 -0.00525 -0.01181 1.16409 D41 -2.99625 0.00011 -0.00356 -0.00679 -0.01034 -3.00659 D42 -0.97188 0.00010 -0.00329 -0.00533 -0.00862 -0.98050 D43 -3.08307 -0.00025 -0.00488 -0.00460 -0.00947 -3.09254 D44 -0.97204 0.00011 -0.00182 -0.00615 -0.00800 -0.98004 D45 1.05234 0.00011 -0.00155 -0.00469 -0.00627 1.04606 D46 -0.42656 -0.00059 0.00175 0.00328 0.00506 -0.42150 D47 -0.42733 -0.00042 0.00721 0.00726 0.01455 -0.41278 D48 -2.27572 -0.00105 -0.00373 0.00115 -0.00263 -2.27835 D49 1.32931 -0.00077 -0.00203 0.00231 0.00034 1.32965 D50 1.58313 0.00018 0.01188 0.00520 0.01706 1.60019 D51 1.58236 0.00035 0.01734 0.00918 0.02655 1.60891 D52 -0.26603 -0.00028 0.00640 0.00306 0.00937 -0.25667 D53 -2.94418 0.00000 0.00810 0.00423 0.01234 -2.93185 D54 -1.26676 0.00061 -0.00375 0.00292 -0.00084 -1.26759 D55 -1.26753 0.00078 0.00171 0.00690 0.00866 -1.25887 D56 -3.11592 0.00014 -0.00923 0.00078 -0.00853 -3.12445 D57 0.48911 0.00043 -0.00753 0.00195 -0.00556 0.48356 D58 0.40677 0.00044 0.00469 0.00064 0.00526 0.41203 D59 -1.35713 0.00068 0.00935 0.00574 0.01506 -1.34207 D60 2.28264 0.00028 -0.00668 0.00016 -0.00659 2.27605 D61 1.24211 -0.00040 0.01197 0.00204 0.01402 1.25613 D62 -0.52179 -0.00016 0.01663 0.00714 0.02382 -0.49798 D63 3.11798 -0.00056 0.00060 0.00156 0.00217 3.12014 D64 -1.60823 0.00005 -0.00330 -0.00037 -0.00371 -1.61195 D65 2.91105 0.00029 0.00135 0.00473 0.00609 2.91714 D66 0.26763 -0.00011 -0.01467 -0.00085 -0.01556 0.25207 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.036002 0.001800 NO RMS Displacement 0.009130 0.001200 NO Predicted change in Energy=-6.965579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213734 -0.028105 -0.579398 2 6 0 1.955857 1.172857 0.050460 3 1 0 2.403447 -0.016257 -1.638163 4 1 0 2.171394 2.101273 -0.445162 5 1 0 1.954808 1.221258 1.122115 6 6 0 1.934112 -1.242693 0.019620 7 1 0 1.950303 -1.322844 1.089399 8 1 0 2.129556 -2.159087 -0.506177 9 6 0 -0.520125 -0.009061 0.514268 10 6 0 -0.238845 1.194586 -0.100456 11 1 0 -0.704303 -0.008795 1.574086 12 1 0 -0.434975 2.119949 0.408810 13 1 0 -0.242662 1.257156 -1.171485 14 6 0 -0.262363 -1.219580 -0.102721 15 1 0 -0.280571 -1.283774 -1.173581 16 1 0 -0.474149 -2.139968 0.409559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380409 0.000000 3 H 1.075693 2.113238 0.000000 4 H 2.134024 1.074269 2.441522 0.000000 5 H 2.126757 1.072748 3.058080 1.810440 0.000000 6 C 1.382836 2.415844 2.114868 3.384439 2.699440 7 H 2.128528 2.703321 3.058121 3.758767 2.544316 8 H 2.133901 3.382583 2.438879 4.261002 3.756142 9 C 2.944563 2.782541 3.630466 3.552223 2.829921 10 C 2.781996 2.199992 3.288220 2.598106 2.511475 11 H 3.626680 3.285451 4.469531 4.098704 2.964486 12 H 3.550542 2.596435 4.100013 2.742767 2.650945 13 H 2.834844 2.516692 2.973426 2.658523 3.176596 14 C 2.788887 3.266147 3.303348 4.131404 3.517636 15 H 2.855051 3.540469 3.004395 4.242790 4.067226 16 H 3.558471 4.124159 4.121149 5.071249 4.207779 6 7 8 9 10 6 C 0.000000 7 H 1.072900 0.000000 8 H 1.074448 1.810331 0.000000 9 C 2.791022 2.856540 3.561563 0.000000 10 C 3.267489 3.541974 4.125658 1.380496 0.000000 11 H 3.301531 3.001430 4.120923 1.075702 2.113970 12 H 4.131755 4.243298 5.071900 2.133320 1.074298 13 H 3.522260 4.071497 4.211979 2.126512 1.072862 14 C 2.200001 2.515493 2.601293 1.382923 2.414282 15 H 2.515996 3.177956 2.649587 2.128642 2.701038 16 H 2.599399 2.647233 2.760112 2.133974 3.381528 11 12 13 14 15 11 H 0.000000 12 H 2.441712 0.000000 13 H 3.058415 1.810726 0.000000 14 C 2.114946 3.382885 2.697566 0.000000 15 H 3.058561 3.756745 2.541214 1.072937 0.000000 16 H 2.439466 4.260097 3.754162 1.074429 1.810213 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 1.439558 0.007350 -0.306296 2 6 0 1.065284 1.209056 0.260581 3 1 0 1.806245 0.014775 -1.317533 4 1 0 1.351705 2.136862 -0.198976 5 1 0 0.881657 1.264261 1.316054 6 6 0 1.075557 -1.206726 0.246659 7 1 0 0.910646 -1.279863 1.304283 8 1 0 1.367514 -2.123993 -0.230648 9 6 0 -1.440403 -0.000036 0.307073 10 6 0 -1.071979 1.203019 -0.260987 11 1 0 -1.801947 0.004726 1.320186 12 1 0 -1.361902 2.129141 0.199838 13 1 0 -0.894470 1.258720 -1.317595 14 6 0 -1.068324 -1.211219 -0.247063 15 1 0 -0.903635 -1.282445 -1.304890 16 1 0 -1.353967 -2.130846 0.229480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630446 3.6628844 2.3309327 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 227.7154529987 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000061 0.000125 -0.001072 Ang= -0.12 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=4724521. 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) = -231.615160780 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0022 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 0.000559287 -0.000796574 0.000373018 2 6 -0.010978799 0.000174865 -0.000775636 3 1 -0.000213535 0.000045460 -0.000217692 4 1 -0.000067421 -0.000189072 -0.000265935 5 1 0.000090579 0.000117914 0.000121433 6 6 -0.011603318 0.000824626 -0.000922589 7 1 -0.000386912 -0.000024425 0.000075045 8 1 -0.000125800 0.000163745 -0.000054149 9 6 0.000254019 -0.001003463 -0.000661731 10 6 0.010400456 0.000200405 0.001010830 11 1 0.000015829 0.000103512 0.000147260 12 1 0.000074701 -0.000103878 0.000141917 13 1 0.000224428 0.000155176 -0.000039889 14 6 0.011304230 0.000215221 0.001072114 15 1 0.000360267 -0.000006825 -0.000050186 16 1 0.000091989 0.000123313 0.000046191 ------------------------------------------------------------------- Cartesian Forces: Max 0.011603318 RMS 0.003223904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009610248 RMS 0.001196390 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.23D-04 DEPred=-6.97D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.6768D-01 Trust test= 1.77D+00 RLast= 1.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00585 0.01442 0.01996 0.02998 0.03240 Eigenvalues --- 0.03482 0.03571 0.03846 0.04052 0.04428 Eigenvalues --- 0.04991 0.05388 0.05625 0.05820 0.06495 Eigenvalues --- 0.06658 0.07039 0.07680 0.07937 0.07982 Eigenvalues --- 0.09005 0.09288 0.09807 0.10944 0.14296 Eigenvalues --- 0.18026 0.32138 0.34152 0.36538 0.36617 Eigenvalues --- 0.36722 0.36739 0.36740 0.36887 0.36948 Eigenvalues --- 0.37379 0.39937 0.41423 0.44256 0.61141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.09256010D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46209 -0.57844 0.16106 -0.04471 Iteration 1 RMS(Cart)= 0.00502366 RMS(Int)= 0.00002546 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001502 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60860 0.00060 0.00052 0.00050 0.00103 2.60962 R2 2.03276 0.00018 0.00001 0.00054 0.00055 2.03332 R3 2.61318 -0.00016 -0.00245 -0.00030 -0.00275 2.61043 R4 5.56442 -0.00426 -0.00733 0.00449 -0.00284 5.56158 R5 2.03007 0.00094 0.00012 -0.00035 -0.00023 2.02984 R6 2.02720 0.00013 -0.00014 0.00050 0.00036 2.02756 R7 4.15738 -0.00546 0.00000 0.00000 0.00000 4.15738 R8 4.90971 -0.00200 0.00063 0.00104 0.00168 4.91139 R9 5.18308 -0.00103 0.00718 0.00620 0.01342 5.19650 R10 2.02749 0.00007 -0.00088 0.00087 -0.00001 2.02748 R11 2.03041 -0.00014 0.00016 -0.00058 -0.00042 2.02999 R12 4.15740 -0.00961 0.00000 0.00000 0.00000 4.15740 R13 2.60876 0.00027 0.00043 0.00075 0.00120 2.60995 R14 2.03278 0.00014 0.00002 0.00043 0.00045 2.03323 R15 2.61335 -0.00034 -0.00297 0.00006 -0.00290 2.61045 R16 2.03013 0.00040 0.00006 -0.00014 -0.00008 2.03005 R17 2.02741 0.00005 -0.00019 0.00028 0.00009 2.02751 R18 2.02756 0.00004 -0.00064 0.00059 -0.00005 2.02751 R19 2.03038 -0.00010 -0.00001 -0.00033 -0.00034 2.03004 A1 2.06288 0.00015 -0.00054 -0.00025 -0.00073 2.06216 A2 2.12789 -0.00066 0.00156 -0.00095 0.00060 2.12849 A3 1.21478 -0.00012 0.00189 -0.00019 0.00169 1.21647 A4 2.06201 0.00033 -0.00078 0.00064 -0.00010 2.06191 A5 2.12851 0.00078 0.00010 -0.00037 -0.00028 2.12823 A6 1.22074 -0.00134 -0.00015 -0.00164 -0.00179 1.21895 A7 2.09890 -0.00089 0.00010 -0.00249 -0.00237 2.09653 A8 2.08892 0.00023 0.00044 0.00067 0.00111 2.09004 A9 1.73519 -0.00021 0.00035 0.00199 0.00233 1.73752 A10 2.00655 0.00021 -0.00038 0.00047 0.00007 2.00661 A11 1.63795 -0.00016 -0.00110 0.00040 -0.00071 1.63725 A12 1.23617 -0.00163 -0.00244 -0.00231 -0.00477 1.23140 A13 2.08804 0.00025 0.00164 0.00094 0.00255 2.09059 A14 2.09481 -0.00042 -0.00031 -0.00028 -0.00061 2.09420 A15 1.74017 0.00117 -0.00163 0.00099 -0.00066 1.73952 A16 2.00587 0.00015 0.00197 -0.00040 0.00153 2.00740 A17 1.64216 -0.00056 -0.00268 -0.00150 -0.00417 1.63799 A18 1.73489 -0.00058 -0.00272 -0.00011 -0.00283 1.73206 A19 1.21437 -0.00042 0.00289 0.00011 0.00299 1.21736 A20 2.12339 0.00069 0.00062 0.00014 0.00075 2.12415 A21 1.21917 -0.00088 0.00077 -0.00084 -0.00006 1.21911 A22 2.06393 0.00020 -0.00070 -0.00116 -0.00183 2.06210 A23 2.12534 -0.00061 0.00213 0.00058 0.00269 2.12803 A24 2.06200 0.00025 -0.00041 0.00024 -0.00016 2.06184 A25 1.73565 0.00028 -0.00089 0.00151 0.00061 1.73626 A26 1.72958 0.00034 0.00097 0.00064 0.00160 1.73118 A27 1.64347 -0.00014 -0.00079 -0.00078 -0.00157 1.64190 A28 2.15600 0.00056 -0.00101 0.00124 0.00019 2.15620 A29 1.42073 -0.00045 -0.00310 -0.00271 -0.00580 1.41493 A30 2.09755 -0.00035 -0.00106 -0.00090 -0.00197 2.09558 A31 2.08824 0.00012 0.00099 0.00028 0.00128 2.08952 A32 2.00683 0.00002 0.00044 -0.00001 0.00043 2.00726 A33 1.74211 0.00066 -0.00263 -0.00017 -0.00280 1.73931 A34 1.64267 -0.00041 -0.00244 -0.00124 -0.00367 1.63900 A35 1.73279 -0.00029 -0.00200 0.00020 -0.00181 1.73098 A36 2.08805 0.00026 0.00150 0.00077 0.00224 2.09028 A37 2.09483 -0.00034 0.00007 -0.00003 0.00001 2.09484 A38 2.00564 0.00010 0.00176 -0.00019 0.00154 2.00719 D1 -0.25284 -0.00094 0.00186 -0.00034 0.00154 -0.25130 D2 -2.93220 0.00011 0.00157 0.00286 0.00442 -2.92778 D3 1.60645 0.00037 0.00253 0.00099 0.00353 1.60998 D4 -3.12708 -0.00019 0.00055 0.00196 0.00254 -3.12454 D5 0.47676 0.00086 0.00026 0.00515 0.00541 0.48217 D6 -1.26779 0.00111 0.00122 0.00329 0.00453 -1.26326 D7 -2.28071 -0.00176 0.00088 0.00013 0.00105 -2.27967 D8 1.32312 -0.00071 0.00059 0.00333 0.00392 1.32704 D9 -0.42143 -0.00045 0.00155 0.00146 0.00304 -0.41838 D10 -0.49676 -0.00057 0.00651 0.00052 0.00703 -0.48973 D11 3.12083 -0.00053 -0.00168 0.00002 -0.00166 3.11916 D12 1.25555 -0.00046 0.00281 -0.00040 0.00240 1.25795 D13 2.91207 0.00020 0.00517 0.00294 0.00812 2.92019 D14 0.24647 0.00024 -0.00302 0.00244 -0.00057 0.24589 D15 -1.61881 0.00031 0.00146 0.00203 0.00349 -1.61532 D16 -1.34064 0.00049 0.00534 0.00174 0.00708 -1.33357 D17 2.27694 0.00053 -0.00285 0.00124 -0.00162 2.27532 D18 0.41166 0.00061 0.00163 0.00082 0.00244 0.41411 D19 0.75629 -0.00020 -0.00451 -0.00370 -0.00820 0.74809 D20 -1.18691 -0.00011 -0.00512 -0.00236 -0.00747 -1.19437 D21 -3.13031 0.00016 -0.00495 -0.00218 -0.00713 -3.13744 D22 -1.18507 -0.00019 -0.00490 -0.00337 -0.00827 -1.19334 D23 -3.12827 -0.00010 -0.00551 -0.00202 -0.00753 -3.13580 D24 1.21151 0.00017 -0.00535 -0.00184 -0.00719 1.20432 D25 -3.12854 0.00025 -0.00392 -0.00332 -0.00725 -3.13579 D26 1.21144 0.00034 -0.00453 -0.00197 -0.00651 1.20493 D27 -0.73196 0.00060 -0.00437 -0.00180 -0.00617 -0.73813 D28 2.21658 0.00085 0.00212 0.00318 0.00526 2.22184 D29 -1.36658 -0.00013 0.00261 0.00023 0.00282 -1.36376 D30 0.97740 0.00021 -0.00653 -0.00380 -0.01034 0.96706 D31 3.12193 0.00003 -0.00764 -0.00411 -0.01176 3.11017 D32 -1.13428 0.00007 -0.00721 -0.00419 -0.01140 -1.14568 D33 -1.13361 0.00005 -0.00681 -0.00494 -0.01174 -1.14534 D34 1.01092 -0.00013 -0.00791 -0.00525 -0.01315 0.99777 D35 3.03790 -0.00009 -0.00748 -0.00532 -0.01280 3.02510 D36 2.14303 -0.00040 -0.00647 -0.00526 -0.01169 2.13133 D37 -0.94791 -0.00052 -0.00424 -0.00284 -0.00708 -0.95498 D38 1.16459 -0.00023 -0.00380 -0.00238 -0.00618 1.15841 D39 -3.09250 -0.00027 -0.00286 -0.00282 -0.00567 -3.09817 D40 1.16409 -0.00019 -0.00352 -0.00205 -0.00557 1.15852 D41 -3.00659 0.00010 -0.00308 -0.00160 -0.00468 -3.01127 D42 -0.98050 0.00006 -0.00214 -0.00203 -0.00417 -0.98467 D43 -3.09254 -0.00025 -0.00255 -0.00281 -0.00536 -3.09789 D44 -0.98004 0.00003 -0.00211 -0.00236 -0.00446 -0.98450 D45 1.04606 0.00000 -0.00117 -0.00279 -0.00395 1.04211 D46 -0.42150 -0.00060 0.00180 0.00159 0.00341 -0.41809 D47 -0.41278 -0.00041 0.00481 0.00434 0.00919 -0.40359 D48 -2.27835 -0.00107 0.00159 0.00014 0.00176 -2.27659 D49 1.32965 -0.00056 0.00060 0.00166 0.00228 1.33193 D50 1.60019 -0.00002 0.00382 0.00198 0.00579 1.60598 D51 1.60891 0.00017 0.00683 0.00473 0.01157 1.62048 D52 -0.25667 -0.00049 0.00361 0.00052 0.00415 -0.25252 D53 -2.93185 0.00002 0.00262 0.00205 0.00466 -2.92719 D54 -1.26759 0.00064 -0.00053 0.00340 0.00287 -1.26473 D55 -1.25887 0.00082 0.00248 0.00615 0.00864 -1.25023 D56 -3.12445 0.00016 -0.00074 0.00194 0.00122 -3.12323 D57 0.48356 0.00067 -0.00173 0.00347 0.00173 0.48529 D58 0.41203 0.00053 0.00149 0.00055 0.00203 0.41406 D59 -1.34207 0.00054 0.00556 0.00191 0.00747 -1.33460 D60 2.27605 0.00049 -0.00264 0.00066 -0.00199 2.27406 D61 1.25613 -0.00051 0.00471 -0.00085 0.00385 1.25998 D62 -0.49798 -0.00049 0.00877 0.00051 0.00929 -0.48869 D63 3.12014 -0.00055 0.00057 -0.00074 -0.00017 3.11998 D64 -1.61195 0.00015 0.00040 0.00077 0.00118 -1.61077 D65 2.91714 0.00016 0.00447 0.00213 0.00661 2.92375 D66 0.25207 0.00011 -0.00373 0.00089 -0.00284 0.24923 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.021280 0.001800 NO RMS Displacement 0.005026 0.001200 NO Predicted change in Energy=-1.424944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214018 -0.030557 -0.578830 2 6 0 1.955986 1.173553 0.046124 3 1 0 2.403884 -0.022431 -1.637899 4 1 0 2.171165 2.098456 -0.455912 5 1 0 1.958504 1.228562 1.117647 6 6 0 1.933738 -1.241687 0.023509 7 1 0 1.941761 -1.319176 1.093573 8 1 0 2.128250 -2.159406 -0.499863 9 6 0 -0.518901 -0.011861 0.513147 10 6 0 -0.239291 1.195665 -0.096126 11 1 0 -0.704380 -0.014741 1.572977 12 1 0 -0.435380 2.117138 0.420071 13 1 0 -0.245598 1.265313 -1.166754 14 6 0 -0.262305 -1.219505 -0.106521 15 1 0 -0.272765 -1.281398 -1.177595 16 1 0 -0.473467 -2.141011 0.403625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380952 0.000000 3 H 1.075984 2.113510 0.000000 4 H 2.132988 1.074145 2.439142 0.000000 5 H 2.128075 1.072937 3.058820 1.810532 0.000000 6 C 1.381378 2.415448 2.113741 3.382716 2.701829 7 H 2.128755 2.703896 3.058766 3.759487 2.547907 8 H 2.132040 3.381774 2.436753 4.258305 3.758122 9 C 2.943061 2.783592 3.629020 3.553726 2.835773 10 C 2.784842 2.199992 3.293508 2.598995 2.510903 11 H 3.625958 3.289509 4.468903 4.104967 2.973900 12 H 3.553829 2.597849 4.107848 2.749868 2.647048 13 H 2.841592 2.515247 2.983290 2.653332 3.174572 14 C 2.787266 3.266626 3.299496 4.129494 3.524715 15 H 2.847317 3.534347 2.993548 4.232852 4.067751 16 H 3.555533 4.125093 4.115259 5.070105 4.216437 6 7 8 9 10 6 C 0.000000 7 H 1.072896 0.000000 8 H 1.074227 1.811023 0.000000 9 C 2.787051 2.846194 3.556058 0.000000 10 C 3.267575 3.535081 4.126107 1.381128 0.000000 11 H 3.296348 2.988886 4.113399 1.075941 2.113598 12 H 4.129368 4.232335 5.070238 2.132669 1.074255 13 H 3.528637 4.071020 4.220024 2.127895 1.072910 14 C 2.200001 2.511587 2.598632 1.381388 2.415302 15 H 2.512545 3.172342 2.644824 2.128595 2.703061 16 H 2.597674 2.642871 2.754190 2.132449 3.382011 11 12 13 14 15 11 H 0.000000 12 H 2.438537 0.000000 13 H 3.058619 1.810976 0.000000 14 C 2.113670 3.382372 2.701610 0.000000 15 H 3.058817 3.758860 2.546880 1.072911 0.000000 16 H 2.437566 4.258351 3.757800 1.074249 1.810931 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 1.439753 0.003840 -0.305232 2 6 0 1.067073 1.209011 0.256641 3 1 0 1.806970 0.007194 -1.316609 4 1 0 1.355248 2.132989 -0.209199 5 1 0 0.886673 1.271044 1.312482 6 6 0 1.073234 -1.206422 0.250767 7 1 0 0.899836 -1.276824 1.307215 8 1 0 1.363166 -2.125283 -0.224205 9 6 0 -1.439169 -0.001245 0.305828 10 6 0 -1.072094 1.205361 -0.257088 11 1 0 -1.802244 0.000701 1.318657 12 1 0 -1.362395 2.127910 0.210514 13 1 0 -0.896831 1.267938 -1.313735 14 6 0 -1.068768 -1.209931 -0.251051 15 1 0 -0.896200 -1.278934 -1.307743 16 1 0 -1.354399 -2.130415 0.223436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630762 3.6649338 2.3312131 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 227.7486172231 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000161 0.000438 Ang= 0.05 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=4724521. 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) = -231.615180506 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0022 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 0.000573190 -0.000157222 0.000090151 2 6 -0.011392855 0.000290623 -0.000591310 3 1 -0.000185609 0.000020898 -0.000004860 4 1 -0.000061409 0.000008280 -0.000164441 5 1 0.000132390 0.000010323 -0.000031043 6 6 -0.011395134 0.000156066 -0.000771327 7 1 -0.000016938 0.000009793 -0.000018730 8 1 -0.000013476 -0.000066643 0.000049843 9 6 -0.000388339 -0.000145602 -0.000222714 10 6 0.011144823 -0.000063351 0.000850229 11 1 0.000072917 0.000016479 0.000022335 12 1 0.000070246 -0.000010166 0.000037237 13 1 0.000099810 0.000069416 0.000003231 14 6 0.011339231 -0.000129841 0.000757916 15 1 0.000014908 0.000008133 0.000009836 16 1 0.000006245 -0.000017185 -0.000016354 ------------------------------------------------------------------- Cartesian Forces: Max 0.011395134 RMS 0.003277151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009050853 RMS 0.001159327 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.97D-05 DEPred=-1.42D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 2.4000D+00 1.6630D-01 Trust test= 1.38D+00 RLast= 5.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00480 0.01297 0.01809 0.03235 0.03341 Eigenvalues --- 0.03479 0.03573 0.03717 0.04035 0.04361 Eigenvalues --- 0.04925 0.05292 0.05539 0.05857 0.06405 Eigenvalues --- 0.06608 0.07041 0.07680 0.07947 0.07987 Eigenvalues --- 0.08998 0.09303 0.09828 0.10815 0.14329 Eigenvalues --- 0.17930 0.32177 0.34106 0.36531 0.36622 Eigenvalues --- 0.36731 0.36739 0.36740 0.36888 0.36947 Eigenvalues --- 0.37490 0.39883 0.41203 0.44268 0.62306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.02422825D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56508 -0.61327 -0.04117 0.18069 -0.09132 Iteration 1 RMS(Cart)= 0.00246976 RMS(Int)= 0.00002110 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60962 0.00070 0.00064 0.00017 0.00082 2.61044 R2 2.03332 -0.00003 -0.00005 0.00003 -0.00002 2.03329 R3 2.61043 0.00049 -0.00057 0.00017 -0.00040 2.61002 R4 5.56158 -0.00409 0.00287 -0.00064 0.00222 5.56380 R5 2.02984 0.00110 -0.00029 0.00040 0.00012 2.02996 R6 2.02756 -0.00003 -0.00002 -0.00005 -0.00007 2.02749 R7 4.15738 -0.00563 0.00000 0.00000 0.00000 4.15738 R8 4.91139 -0.00202 -0.00129 -0.00039 -0.00170 4.90969 R9 5.19650 -0.00116 0.00121 0.00035 0.00158 5.19808 R10 2.02748 -0.00002 -0.00011 0.00003 -0.00008 2.02740 R11 2.02999 0.00003 0.00004 0.00002 0.00006 2.03005 R12 4.15740 -0.00905 0.00000 0.00000 0.00000 4.15740 R13 2.60995 0.00021 0.00058 -0.00005 0.00053 2.61048 R14 2.03323 0.00001 0.00005 0.00007 0.00012 2.03336 R15 2.61045 0.00027 -0.00071 0.00011 -0.00060 2.60984 R16 2.03005 0.00048 -0.00005 0.00003 -0.00002 2.03003 R17 2.02751 0.00000 0.00004 -0.00001 0.00002 2.02753 R18 2.02751 -0.00001 -0.00009 0.00004 -0.00005 2.02746 R19 2.03004 0.00001 0.00001 -0.00004 -0.00003 2.03001 A1 2.06216 0.00010 -0.00031 -0.00032 -0.00066 2.06150 A2 2.12849 -0.00048 -0.00021 0.00033 0.00013 2.12862 A3 1.21647 -0.00016 -0.00005 0.00045 0.00040 1.21687 A4 2.06191 0.00021 -0.00018 -0.00011 -0.00033 2.06159 A5 2.12823 0.00075 -0.00109 -0.00093 -0.00202 2.12621 A6 1.21895 -0.00112 -0.00137 0.00010 -0.00127 1.21769 A7 2.09653 -0.00088 -0.00062 -0.00034 -0.00106 2.09547 A8 2.09004 0.00020 0.00023 -0.00005 0.00016 2.09020 A9 1.73752 -0.00022 0.00171 -0.00009 0.00160 1.73912 A10 2.00661 0.00019 0.00008 0.00024 0.00023 2.00684 A11 1.63725 -0.00012 0.00012 0.00084 0.00096 1.63820 A12 1.23140 -0.00166 -0.00071 -0.00037 -0.00109 1.23030 A13 2.09059 0.00012 0.00030 -0.00030 0.00003 2.09062 A14 2.09420 -0.00027 -0.00002 0.00071 0.00072 2.09493 A15 1.73952 0.00091 0.00095 -0.00060 0.00036 1.73988 A16 2.00740 0.00006 0.00014 -0.00032 -0.00017 2.00724 A17 1.63799 -0.00029 -0.00182 0.00094 -0.00090 1.63709 A18 1.73206 -0.00046 -0.00030 -0.00055 -0.00085 1.73121 A19 1.21736 -0.00051 0.00049 0.00019 0.00067 1.21803 A20 2.12415 0.00070 -0.00054 -0.00031 -0.00086 2.12329 A21 1.21911 -0.00083 -0.00034 -0.00022 -0.00054 1.21857 A22 2.06210 0.00027 -0.00092 -0.00001 -0.00092 2.06118 A23 2.12803 -0.00066 0.00092 0.00002 0.00097 2.12900 A24 2.06184 0.00022 -0.00032 -0.00011 -0.00042 2.06142 A25 1.73626 0.00041 0.00104 0.00032 0.00137 1.73763 A26 1.73118 0.00031 -0.00020 -0.00024 -0.00044 1.73074 A27 1.64190 -0.00012 -0.00057 -0.00031 -0.00089 1.64101 A28 2.15620 0.00073 0.00113 0.00045 0.00153 2.15773 A29 1.41493 -0.00042 -0.00224 -0.00103 -0.00323 1.41170 A30 2.09558 -0.00037 -0.00029 -0.00025 -0.00062 2.09496 A31 2.08952 0.00007 0.00035 0.00020 0.00054 2.09006 A32 2.00726 0.00004 -0.00009 0.00016 0.00004 2.00730 A33 1.73931 0.00062 -0.00032 -0.00017 -0.00048 1.73883 A34 1.63900 -0.00022 -0.00144 0.00070 -0.00074 1.63826 A35 1.73098 -0.00029 0.00031 -0.00064 -0.00034 1.73064 A36 2.09028 0.00016 0.00029 -0.00002 0.00030 2.09058 A37 2.09484 -0.00027 -0.00006 0.00023 0.00019 2.09503 A38 2.00719 0.00005 0.00034 -0.00016 0.00021 2.00740 D1 -0.25130 -0.00100 0.00009 0.00021 0.00033 -0.25098 D2 -2.92778 0.00012 0.00139 0.00052 0.00190 -2.92588 D3 1.60998 0.00034 0.00014 -0.00040 -0.00025 1.60973 D4 -3.12454 -0.00033 0.00332 0.00069 0.00404 -3.12050 D5 0.48217 0.00080 0.00461 0.00100 0.00561 0.48778 D6 -1.26326 0.00102 0.00336 0.00008 0.00346 -1.25980 D7 -2.27967 -0.00178 0.00132 0.00104 0.00237 -2.27729 D8 1.32704 -0.00065 0.00261 0.00135 0.00395 1.33098 D9 -0.41838 -0.00043 0.00136 0.00043 0.00179 -0.41659 D10 -0.48973 -0.00067 0.00054 0.00021 0.00074 -0.48899 D11 3.11916 -0.00047 -0.00071 0.00007 -0.00064 3.11852 D12 1.25795 -0.00042 -0.00098 0.00087 -0.00010 1.25785 D13 2.92019 0.00002 0.00378 0.00072 0.00449 2.92468 D14 0.24589 0.00022 0.00253 0.00058 0.00312 0.24901 D15 -1.61532 0.00027 0.00226 0.00139 0.00366 -1.61167 D16 -1.33357 0.00038 0.00199 -0.00028 0.00171 -1.33186 D17 2.27532 0.00058 0.00074 -0.00042 0.00033 2.27566 D18 0.41411 0.00063 0.00047 0.00039 0.00087 0.41498 D19 0.74809 -0.00022 -0.00347 -0.00093 -0.00440 0.74369 D20 -1.19437 -0.00017 -0.00273 -0.00106 -0.00379 -1.19816 D21 -3.13744 0.00011 -0.00228 -0.00087 -0.00314 -3.14058 D22 -1.19334 -0.00015 -0.00321 -0.00093 -0.00414 -1.19748 D23 -3.13580 -0.00009 -0.00247 -0.00106 -0.00353 -3.13934 D24 1.20432 0.00019 -0.00203 -0.00087 -0.00288 1.20143 D25 -3.13579 0.00031 -0.00241 -0.00099 -0.00340 -3.13918 D26 1.20493 0.00036 -0.00167 -0.00112 -0.00279 1.20215 D27 -0.73813 0.00064 -0.00122 -0.00093 -0.00214 -0.74027 D28 2.22184 0.00089 0.00235 0.00002 0.00236 2.22420 D29 -1.36376 -0.00017 0.00121 -0.00034 0.00086 -1.36290 D30 0.96706 0.00024 -0.00375 -0.00121 -0.00500 0.96206 D31 3.11017 0.00007 -0.00394 -0.00146 -0.00538 3.10479 D32 -1.14568 0.00013 -0.00419 -0.00140 -0.00560 -1.15128 D33 -1.14534 0.00010 -0.00433 -0.00134 -0.00568 -1.15102 D34 0.99777 -0.00007 -0.00452 -0.00158 -0.00606 0.99171 D35 3.02510 -0.00001 -0.00477 -0.00153 -0.00628 3.01883 D36 2.13133 -0.00035 -0.00417 -0.00190 -0.00603 2.12530 D37 -0.95498 -0.00040 -0.00187 -0.00103 -0.00292 -0.95791 D38 1.15841 -0.00018 -0.00195 -0.00091 -0.00288 1.15553 D39 -3.09817 -0.00022 -0.00184 -0.00103 -0.00288 -3.10105 D40 1.15852 -0.00018 -0.00180 -0.00122 -0.00304 1.15548 D41 -3.01127 0.00004 -0.00188 -0.00111 -0.00300 -3.01427 D42 -0.98467 0.00000 -0.00177 -0.00122 -0.00299 -0.98766 D43 -3.09789 -0.00025 -0.00209 -0.00144 -0.00353 -3.10143 D44 -0.98450 -0.00003 -0.00218 -0.00132 -0.00349 -0.98799 D45 1.04211 -0.00007 -0.00207 -0.00143 -0.00349 1.03862 D46 -0.41809 -0.00062 0.00148 0.00032 0.00180 -0.41628 D47 -0.40359 -0.00046 0.00358 0.00116 0.00474 -0.39885 D48 -2.27659 -0.00113 0.00114 0.00049 0.00165 -2.27494 D49 1.33193 -0.00049 0.00155 0.00020 0.00174 1.33367 D50 1.60598 -0.00007 0.00119 0.00004 0.00123 1.60722 D51 1.62048 0.00009 0.00329 0.00089 0.00417 1.62466 D52 -0.25252 -0.00059 0.00085 0.00021 0.00108 -0.25144 D53 -2.92719 0.00006 0.00125 -0.00007 0.00117 -2.92602 D54 -1.26473 0.00059 0.00242 0.00047 0.00289 -1.26184 D55 -1.25023 0.00076 0.00452 0.00131 0.00583 -1.24440 D56 -3.12323 0.00008 0.00207 0.00064 0.00274 -3.12049 D57 0.48529 0.00072 0.00248 0.00035 0.00283 0.48812 D58 0.41406 0.00060 0.00023 0.00048 0.00072 0.41479 D59 -1.33460 0.00043 0.00205 -0.00024 0.00181 -1.33279 D60 2.27406 0.00056 0.00037 -0.00032 0.00007 2.27413 D61 1.25998 -0.00048 -0.00035 0.00050 0.00014 1.26012 D62 -0.48869 -0.00065 0.00147 -0.00023 0.00123 -0.48746 D63 3.11998 -0.00052 -0.00021 -0.00031 -0.00052 3.11946 D64 -1.61077 0.00017 0.00095 0.00091 0.00187 -1.60890 D65 2.92375 0.00001 0.00277 0.00019 0.00296 2.92671 D66 0.24923 0.00014 0.00109 0.00011 0.00121 0.25044 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010185 0.001800 NO RMS Displacement 0.002470 0.001200 NO Predicted change in Energy=-2.324838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215156 -0.031526 -0.578314 2 6 0 1.956112 1.174088 0.044279 3 1 0 2.403556 -0.024968 -1.637643 4 1 0 2.169417 2.097567 -0.461301 5 1 0 1.961624 1.232223 1.115591 6 6 0 1.933527 -1.241460 0.025309 7 1 0 1.938780 -1.317120 1.095479 8 1 0 2.128081 -2.160459 -0.495862 9 6 0 -0.519572 -0.013138 0.512310 10 6 0 -0.239420 1.196062 -0.094020 11 1 0 -0.704860 -0.017665 1.572233 12 1 0 -0.434371 2.115924 0.425452 13 1 0 -0.246687 1.269270 -1.164416 14 6 0 -0.262296 -1.219701 -0.108471 15 1 0 -0.270103 -1.280226 -1.179620 16 1 0 -0.473726 -2.141958 0.400168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 H 1.075972 2.113481 0.000000 4 H 2.132797 1.074209 2.437982 0.000000 5 H 2.128533 1.072903 3.058780 1.810687 0.000000 6 C 1.381165 2.415728 2.113337 3.382534 2.703444 7 H 2.128548 2.703968 3.058698 3.759900 2.549525 8 H 2.132308 3.382385 2.437186 4.258367 3.759625 9 C 2.944238 2.785242 3.628653 3.554386 2.840987 10 C 2.786836 2.199993 3.295301 2.598095 2.511784 11 H 3.626504 3.291761 4.468289 4.107424 2.980080 12 H 3.555149 2.597452 4.110184 2.750705 2.645375 13 H 2.845392 2.514424 2.987103 2.649151 3.174341 14 C 2.787522 3.267245 3.297351 4.128194 3.529317 15 H 2.845582 3.532368 2.988965 4.228088 4.069521 16 H 3.555480 4.126371 4.112551 5.069705 4.222305 6 7 8 9 10 6 C 0.000000 7 H 1.072854 0.000000 8 H 1.074258 1.810917 0.000000 9 C 2.786331 2.843229 3.554922 0.000000 10 C 3.267636 3.532074 4.127077 1.381407 0.000000 11 H 3.294196 2.984076 4.110247 1.076005 2.113330 12 H 4.127842 4.226887 5.069757 2.132536 1.074246 13 H 3.531649 4.070971 4.224871 2.128485 1.072921 14 C 2.200002 2.510721 2.597884 1.381070 2.415914 15 H 2.511840 3.171215 2.644546 2.128468 2.703973 16 H 2.597360 2.642726 2.751838 2.132265 3.382529 11 12 13 14 15 11 H 0.000000 12 H 2.437309 0.000000 13 H 3.058655 1.811002 0.000000 14 C 2.113177 3.382466 2.703745 0.000000 15 H 3.058720 3.759930 2.549649 1.072886 0.000000 16 H 2.437166 4.258140 3.759781 1.074233 1.811015 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 1.440738 0.001377 -0.304635 2 6 0 1.068861 1.208486 0.254675 3 1 0 1.806480 0.002662 -1.316538 4 1 0 1.356806 2.130639 -0.215054 5 1 0 0.891584 1.273950 1.310804 6 6 0 1.071344 -1.207240 0.252507 7 1 0 0.895198 -1.275571 1.308593 8 1 0 1.359873 -2.127724 -0.220240 9 6 0 -1.439683 -0.000747 0.305046 10 6 0 -1.071277 1.207102 -0.255009 11 1 0 -1.802476 0.000034 1.318045 12 1 0 -1.359915 2.128435 0.215989 13 1 0 -0.897055 1.272960 -1.311640 14 6 0 -1.069847 -1.208810 -0.252772 15 1 0 -0.894838 -1.276687 -1.309110 16 1 0 -1.356476 -2.129702 0.220280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622542 3.6641299 2.3303071 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 227.7300455895 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000034 0.000547 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615184496 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0022 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 0.000080313 0.000049340 0.000025007 2 6 -0.011380612 0.000144511 -0.000699445 3 1 -0.000074732 0.000004292 -0.000013231 4 1 0.000002459 0.000006039 -0.000059656 5 1 0.000042310 -0.000001354 0.000000882 6 6 -0.011204865 0.000046760 -0.000651456 7 1 0.000063176 0.000001861 0.000020326 8 1 0.000005561 -0.000010488 0.000021196 9 6 -0.000208358 0.000102595 -0.000005427 10 6 0.011357197 -0.000193315 0.000776785 11 1 0.000020391 -0.000008314 -0.000006409 12 1 0.000007979 0.000006759 -0.000002781 13 1 0.000070817 0.000023876 0.000006601 14 6 0.011274507 -0.000153417 0.000606876 15 1 -0.000055888 -0.000000871 -0.000006091 16 1 -0.000000256 -0.000018274 -0.000013178 ------------------------------------------------------------------- Cartesian Forces: Max 0.011380612 RMS 0.003269896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008952304 RMS 0.001158344 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.99D-06 DEPred=-2.32D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.4000D+00 8.1835D-02 Trust test= 1.72D+00 RLast= 2.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00407 0.01149 0.01806 0.02890 0.03245 Eigenvalues --- 0.03400 0.03533 0.03686 0.03977 0.04281 Eigenvalues --- 0.04914 0.05315 0.05584 0.06144 0.06269 Eigenvalues --- 0.06605 0.07084 0.07639 0.07950 0.07981 Eigenvalues --- 0.08996 0.09232 0.09834 0.10646 0.14257 Eigenvalues --- 0.18383 0.32188 0.34130 0.36542 0.36648 Eigenvalues --- 0.36733 0.36739 0.36752 0.36892 0.36954 Eigenvalues --- 0.37545 0.39987 0.42371 0.44310 0.61925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.39073980D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38572 -0.46565 0.07526 0.01051 -0.00584 Iteration 1 RMS(Cart)= 0.00086283 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00054 0.00025 -0.00013 0.00012 2.61056 R2 2.03329 0.00000 -0.00006 0.00008 0.00002 2.03332 R3 2.61002 0.00053 0.00007 -0.00003 0.00004 2.61006 R4 5.56380 -0.00417 0.00110 -0.00039 0.00072 5.56452 R5 2.02996 0.00108 0.00008 -0.00004 0.00005 2.03001 R6 2.02749 0.00000 -0.00005 0.00007 0.00001 2.02751 R7 4.15738 -0.00573 0.00000 0.00000 0.00000 4.15739 R8 4.90969 -0.00205 -0.00029 -0.00016 -0.00044 4.90924 R9 5.19808 -0.00117 0.00045 0.00003 0.00047 5.19855 R10 2.02740 0.00002 -0.00002 0.00010 0.00008 2.02748 R11 2.03005 0.00000 0.00005 -0.00007 -0.00001 2.03004 R12 4.15740 -0.00895 0.00000 0.00000 0.00000 4.15740 R13 2.61048 0.00011 0.00012 -0.00006 0.00006 2.61054 R14 2.03336 -0.00001 0.00000 0.00000 0.00000 2.03335 R15 2.60984 0.00037 0.00002 0.00012 0.00014 2.60998 R16 2.03003 0.00048 0.00000 0.00001 0.00001 2.03004 R17 2.02753 -0.00001 0.00000 -0.00001 -0.00001 2.02752 R18 2.02746 0.00001 -0.00001 0.00004 0.00003 2.02749 R19 2.03001 0.00001 0.00001 0.00000 0.00002 2.03002 A1 2.06150 0.00011 -0.00017 -0.00002 -0.00020 2.06130 A2 2.12862 -0.00044 0.00002 0.00000 0.00002 2.12864 A3 1.21687 -0.00016 0.00004 0.00029 0.00033 1.21720 A4 2.06159 0.00019 -0.00009 0.00000 -0.00009 2.06150 A5 2.12621 0.00078 -0.00055 -0.00059 -0.00114 2.12507 A6 1.21769 -0.00106 -0.00033 0.00010 -0.00023 1.21745 A7 2.09547 -0.00088 -0.00031 -0.00013 -0.00045 2.09502 A8 2.09020 0.00023 -0.00005 0.00011 0.00006 2.09026 A9 1.73912 -0.00022 0.00043 -0.00018 0.00025 1.73937 A10 2.00684 0.00016 0.00010 0.00004 0.00014 2.00697 A11 1.63820 -0.00015 0.00038 0.00024 0.00062 1.63882 A12 1.23030 -0.00168 -0.00030 -0.00007 -0.00037 1.22994 A13 2.09062 0.00012 -0.00021 0.00008 -0.00013 2.09049 A14 2.09493 -0.00029 0.00036 -0.00017 0.00018 2.09511 A15 1.73988 0.00083 0.00016 -0.00039 -0.00024 1.73964 A16 2.00724 0.00007 -0.00021 0.00006 -0.00015 2.00708 A17 1.63709 -0.00022 0.00002 0.00067 0.00069 1.63778 A18 1.73121 -0.00042 -0.00007 -0.00015 -0.00021 1.73099 A19 1.21803 -0.00055 0.00002 -0.00004 -0.00002 1.21801 A20 2.12329 0.00073 -0.00022 -0.00006 -0.00029 2.12300 A21 1.21857 -0.00083 -0.00024 -0.00019 -0.00043 1.21814 A22 2.06118 0.00032 -0.00017 0.00005 -0.00013 2.06106 A23 2.12900 -0.00072 0.00014 -0.00011 0.00002 2.12902 A24 2.06142 0.00024 -0.00012 -0.00002 -0.00014 2.06128 A25 1.73763 0.00044 0.00050 0.00021 0.00072 1.73834 A26 1.73074 0.00033 -0.00011 -0.00007 -0.00018 1.73056 A27 1.64101 -0.00012 -0.00026 -0.00038 -0.00064 1.64037 A28 2.15773 0.00075 0.00054 0.00021 0.00075 2.15848 A29 1.41170 -0.00040 -0.00081 -0.00058 -0.00139 1.41031 A30 2.09496 -0.00040 -0.00014 0.00010 -0.00004 2.09492 A31 2.09006 0.00006 0.00009 0.00005 0.00014 2.09020 A32 2.00730 0.00005 -0.00002 -0.00005 -0.00007 2.00723 A33 1.73883 0.00060 0.00006 -0.00008 -0.00002 1.73880 A34 1.63826 -0.00017 0.00004 0.00041 0.00045 1.63871 A35 1.73064 -0.00029 0.00001 -0.00017 -0.00015 1.73048 A36 2.09058 0.00015 -0.00008 -0.00001 -0.00009 2.09050 A37 2.09503 -0.00026 0.00010 -0.00001 0.00009 2.09513 A38 2.00740 0.00005 -0.00007 -0.00005 -0.00013 2.00727 D1 -0.25098 -0.00102 -0.00005 -0.00013 -0.00018 -0.25116 D2 -2.92588 0.00012 0.00058 -0.00018 0.00040 -2.92548 D3 1.60973 0.00037 -0.00012 -0.00039 -0.00051 1.60922 D4 -3.12050 -0.00044 0.00104 -0.00007 0.00097 -3.11953 D5 0.48778 0.00071 0.00167 -0.00012 0.00155 0.48933 D6 -1.25980 0.00096 0.00097 -0.00033 0.00064 -1.25916 D7 -2.27729 -0.00182 0.00053 0.00042 0.00096 -2.27633 D8 1.33098 -0.00068 0.00117 0.00037 0.00154 1.33253 D9 -0.41659 -0.00043 0.00046 0.00017 0.00063 -0.41596 D10 -0.48899 -0.00065 -0.00026 0.00025 -0.00001 -0.48900 D11 3.11852 -0.00043 -0.00004 0.00032 0.00028 3.11880 D12 1.25785 -0.00037 -0.00019 0.00082 0.00063 1.25847 D13 2.92468 -0.00006 0.00085 0.00031 0.00116 2.92584 D14 0.24901 0.00017 0.00106 0.00038 0.00144 0.25046 D15 -1.61167 0.00023 0.00091 0.00088 0.00179 -1.60987 D16 -1.33186 0.00036 0.00009 -0.00032 -0.00023 -1.33209 D17 2.27566 0.00059 0.00030 -0.00025 0.00005 2.27571 D18 0.41498 0.00065 0.00016 0.00025 0.00040 0.41538 D19 0.74369 -0.00019 -0.00108 -0.00029 -0.00137 0.74232 D20 -1.19816 -0.00017 -0.00091 -0.00034 -0.00125 -1.19942 D21 -3.14058 0.00009 -0.00068 -0.00023 -0.00091 -3.14149 D22 -1.19748 -0.00011 -0.00097 -0.00051 -0.00148 -1.19896 D23 -3.13934 -0.00009 -0.00080 -0.00056 -0.00136 -3.14070 D24 1.20143 0.00016 -0.00057 -0.00045 -0.00102 1.20042 D25 -3.13918 0.00033 -0.00078 -0.00065 -0.00143 -3.14061 D26 1.20215 0.00035 -0.00061 -0.00071 -0.00131 1.20083 D27 -0.74027 0.00061 -0.00037 -0.00059 -0.00097 -0.74124 D28 2.22420 0.00091 0.00062 -0.00019 0.00042 2.22462 D29 -1.36290 -0.00015 -0.00001 -0.00012 -0.00014 -1.36304 D30 0.96206 0.00029 -0.00115 -0.00040 -0.00155 0.96051 D31 3.10479 0.00010 -0.00118 -0.00025 -0.00143 3.10336 D32 -1.15128 0.00017 -0.00127 -0.00040 -0.00167 -1.15295 D33 -1.15102 0.00012 -0.00127 -0.00054 -0.00181 -1.15283 D34 0.99171 -0.00006 -0.00130 -0.00039 -0.00169 0.99002 D35 3.01883 0.00001 -0.00139 -0.00054 -0.00193 3.01690 D36 2.12530 -0.00030 -0.00139 -0.00046 -0.00184 2.12346 D37 -0.95791 -0.00041 -0.00061 -0.00067 -0.00128 -0.95919 D38 1.15553 -0.00019 -0.00068 -0.00059 -0.00127 1.15427 D39 -3.10105 -0.00023 -0.00074 -0.00059 -0.00132 -3.10237 D40 1.15548 -0.00019 -0.00080 -0.00050 -0.00129 1.15419 D41 -3.01427 0.00003 -0.00086 -0.00042 -0.00128 -3.01555 D42 -0.98766 0.00000 -0.00092 -0.00042 -0.00134 -0.98900 D43 -3.10143 -0.00023 -0.00102 -0.00032 -0.00134 -3.10276 D44 -0.98799 -0.00001 -0.00108 -0.00024 -0.00133 -0.98931 D45 1.03862 -0.00004 -0.00114 -0.00024 -0.00138 1.03724 D46 -0.41628 -0.00062 0.00043 0.00010 0.00053 -0.41575 D47 -0.39885 -0.00048 0.00114 0.00040 0.00154 -0.39730 D48 -2.27494 -0.00116 0.00028 0.00001 0.00030 -2.27464 D49 1.33367 -0.00047 0.00046 -0.00021 0.00025 1.33391 D50 1.60722 -0.00006 0.00021 0.00000 0.00021 1.60743 D51 1.62466 0.00008 0.00092 0.00031 0.00122 1.62588 D52 -0.25144 -0.00061 0.00006 -0.00009 -0.00002 -0.25146 D53 -2.92602 0.00009 0.00024 -0.00031 -0.00007 -2.92609 D54 -1.26184 0.00057 0.00093 0.00033 0.00126 -1.26057 D55 -1.24440 0.00071 0.00164 0.00063 0.00227 -1.24213 D56 -3.12049 0.00003 0.00078 0.00024 0.00102 -3.11947 D57 0.48812 0.00072 0.00096 0.00002 0.00098 0.48909 D58 0.41479 0.00062 0.00014 0.00029 0.00043 0.41522 D59 -1.33279 0.00041 0.00009 -0.00014 -0.00006 -1.33285 D60 2.27413 0.00057 0.00023 0.00003 0.00026 2.27439 D61 1.26012 -0.00045 -0.00025 0.00012 -0.00013 1.25999 D62 -0.48746 -0.00066 -0.00030 -0.00031 -0.00062 -0.48808 D63 3.11946 -0.00050 -0.00016 -0.00013 -0.00030 3.11916 D64 -1.60890 0.00017 0.00048 0.00044 0.00092 -1.60798 D65 2.92671 -0.00004 0.00042 0.00001 0.00043 2.92714 D66 0.25044 0.00012 0.00057 0.00018 0.00075 0.25119 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003370 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-4.270537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215235 -0.031786 -0.578142 2 6 0 1.956189 1.174258 0.043755 3 1 0 2.402646 -0.025771 -1.637663 4 1 0 2.168928 2.097205 -0.463085 5 1 0 1.962994 1.233395 1.115013 6 6 0 1.933483 -1.241384 0.026145 7 1 0 1.938674 -1.316309 1.096411 8 1 0 2.128211 -2.160788 -0.494230 9 6 0 -0.520079 -0.013507 0.512043 10 6 0 -0.239424 1.196116 -0.093278 11 1 0 -0.705292 -0.018728 1.571975 12 1 0 -0.433979 2.115603 0.427019 13 1 0 -0.246617 1.270373 -1.163598 14 6 0 -0.262238 -1.219744 -0.109300 15 1 0 -0.269701 -1.279637 -1.180502 16 1 0 -0.473809 -2.142380 0.398612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381450 0.000000 3 H 1.075984 2.113424 0.000000 4 H 2.132601 1.074232 2.437475 0.000000 5 H 2.128634 1.072910 3.058760 1.810792 0.000000 6 C 1.381186 2.415813 2.113311 3.382448 2.703892 7 H 2.128523 2.703944 3.058744 3.759936 2.549887 8 H 2.132431 3.382536 2.437426 4.258301 3.759978 9 C 2.944619 2.786034 3.628182 3.554820 2.843236 10 C 2.787147 2.199994 3.295249 2.597861 2.512370 11 H 3.626659 3.292742 4.467785 4.108502 2.982680 12 H 3.555273 2.597292 4.110333 2.750955 2.645205 13 H 2.845890 2.513820 2.987193 2.647495 3.174243 14 C 2.787280 3.267428 3.295917 4.127697 3.531075 15 H 2.845149 3.531995 2.987074 4.226660 4.070583 16 H 3.555223 4.126851 4.111014 5.069582 4.224582 6 7 8 9 10 6 C 0.000000 7 H 1.072897 0.000000 8 H 1.074250 1.810858 0.000000 9 C 2.786350 2.843281 3.554833 0.000000 10 C 3.267598 3.531537 4.127380 1.381438 0.000000 11 H 3.293571 2.983360 4.109302 1.076005 2.113279 12 H 4.127340 4.225587 5.069619 2.132546 1.074251 13 H 3.532314 4.071125 4.226195 2.128591 1.072917 14 C 2.200001 2.511390 2.597688 1.381143 2.416021 15 H 2.512266 3.172160 2.645256 2.128493 2.704131 16 H 2.597225 2.643746 2.751002 2.132395 3.382669 11 12 13 14 15 11 H 0.000000 12 H 2.437192 0.000000 13 H 3.058680 1.810961 0.000000 14 C 2.113154 3.382553 2.704158 0.000000 15 H 3.058719 3.760154 2.550170 1.072902 0.000000 16 H 2.437265 4.258264 3.760186 1.074241 1.810964 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 1.440784 0.000467 -0.304667 2 6 0 1.069671 1.208196 0.253967 3 1 0 1.805442 0.000991 -1.316975 4 1 0 1.357647 2.129650 -0.217168 5 1 0 0.893855 1.274794 1.310276 6 6 0 1.070662 -1.207617 0.253200 7 1 0 0.894553 -1.275093 1.309392 8 1 0 1.358726 -2.128651 -0.218741 9 6 0 -1.440051 -0.000391 0.304900 10 6 0 -1.070835 1.207701 -0.254172 11 1 0 -1.802620 -0.000096 1.317980 12 1 0 -1.358715 2.128819 0.217720 13 1 0 -0.896683 1.274489 -1.310753 14 6 0 -1.070219 -1.208320 -0.253390 15 1 0 -0.895052 -1.275680 -1.309751 16 1 0 -1.357227 -2.129444 0.218997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619512 3.6638046 2.3300798 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 227.7222090317 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000031 0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615185147 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0022 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 -0.000045445 0.000075824 0.000020755 2 6 -0.011312264 0.000096589 -0.000734833 3 1 -0.000035672 -0.000005904 -0.000003095 4 1 0.000001640 0.000013483 -0.000018688 5 1 -0.000003277 -0.000003633 -0.000002097 6 6 -0.011184957 0.000051558 -0.000636640 7 1 0.000039030 0.000005595 -0.000001337 8 1 0.000003561 -0.000003787 -0.000002934 9 6 -0.000057154 0.000089861 0.000017681 10 6 0.011350992 -0.000194598 0.000751107 11 1 -0.000006522 -0.000009112 -0.000007052 12 1 -0.000010635 0.000001657 -0.000007386 13 1 0.000052624 0.000010088 0.000001421 14 6 0.011246180 -0.000123188 0.000626545 15 1 -0.000029896 -0.000000321 -0.000000792 16 1 -0.000008204 -0.000004113 -0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350992 RMS 0.003260837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008984749 RMS 0.001161075 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.51D-07 DEPred=-4.27D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.43D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00377 0.01166 0.01843 0.02516 0.03236 Eigenvalues --- 0.03348 0.03543 0.03720 0.03925 0.04333 Eigenvalues --- 0.04877 0.05306 0.05433 0.05620 0.06177 Eigenvalues --- 0.06605 0.07003 0.07660 0.07950 0.08007 Eigenvalues --- 0.08989 0.09121 0.09853 0.10479 0.14060 Eigenvalues --- 0.17608 0.32183 0.34076 0.36538 0.36595 Eigenvalues --- 0.36713 0.36739 0.36747 0.36889 0.36951 Eigenvalues --- 0.37617 0.39987 0.41091 0.44260 0.61284 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.31993339D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00642 -1.19502 0.15254 0.05686 -0.02080 Iteration 1 RMS(Cart)= 0.00049047 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00051 -0.00004 -0.00008 -0.00012 2.61044 R2 2.03332 0.00000 0.00001 -0.00002 0.00000 2.03331 R3 2.61006 0.00050 0.00008 0.00007 0.00014 2.61020 R4 5.56452 -0.00420 -0.00005 -0.00009 -0.00013 5.56439 R5 2.03001 0.00107 0.00005 0.00001 0.00006 2.03007 R6 2.02751 0.00000 0.00001 -0.00001 0.00000 2.02750 R7 4.15739 -0.00573 0.00000 0.00000 0.00000 4.15739 R8 4.90924 -0.00205 0.00020 -0.00035 -0.00015 4.90910 R9 5.19855 -0.00116 0.00074 -0.00039 0.00036 5.19891 R10 2.02748 0.00000 0.00007 -0.00005 0.00002 2.02750 R11 2.03004 0.00001 -0.00001 0.00003 0.00002 2.03005 R12 4.15740 -0.00898 0.00000 0.00000 0.00000 4.15740 R13 2.61054 0.00009 -0.00005 -0.00009 -0.00014 2.61039 R14 2.03335 -0.00001 -0.00004 0.00002 -0.00002 2.03334 R15 2.60998 0.00032 0.00020 0.00000 0.00020 2.61018 R16 2.03004 0.00047 0.00002 -0.00002 0.00000 2.03004 R17 2.02752 0.00000 -0.00003 0.00002 0.00000 2.02752 R18 2.02749 0.00000 0.00002 0.00000 0.00002 2.02751 R19 2.03002 0.00000 0.00003 -0.00001 0.00002 2.03004 A1 2.06130 0.00012 -0.00007 -0.00001 -0.00007 2.06123 A2 2.12864 -0.00045 0.00007 0.00008 0.00016 2.12880 A3 1.21720 -0.00016 0.00032 0.00008 0.00039 1.21759 A4 2.06150 0.00019 -0.00004 -0.00013 -0.00016 2.06134 A5 2.12507 0.00079 -0.00061 -0.00030 -0.00091 2.12416 A6 1.21745 -0.00106 0.00008 0.00005 0.00013 1.21758 A7 2.09502 -0.00087 -0.00024 0.00016 -0.00009 2.09493 A8 2.09026 0.00024 0.00001 0.00002 0.00003 2.09029 A9 1.73937 -0.00021 -0.00012 -0.00008 -0.00021 1.73917 A10 2.00697 0.00015 0.00008 0.00000 0.00009 2.00706 A11 1.63882 -0.00017 0.00038 -0.00011 0.00027 1.63909 A12 1.22994 -0.00167 -0.00031 0.00019 -0.00012 1.22982 A13 2.09049 0.00013 -0.00014 0.00001 -0.00013 2.09036 A14 2.09511 -0.00030 0.00007 -0.00006 0.00001 2.09512 A15 1.73964 0.00084 -0.00042 -0.00008 -0.00050 1.73914 A16 2.00708 0.00008 -0.00008 0.00007 -0.00001 2.00707 A17 1.63778 -0.00024 0.00090 0.00007 0.00097 1.63875 A18 1.73099 -0.00041 -0.00009 -0.00004 -0.00013 1.73087 A19 1.21801 -0.00054 -0.00009 -0.00005 -0.00014 1.21787 A20 2.12300 0.00073 0.00000 0.00007 0.00007 2.12307 A21 1.21814 -0.00083 -0.00030 -0.00002 -0.00032 1.21781 A22 2.06106 0.00033 0.00010 0.00004 0.00013 2.06118 A23 2.12902 -0.00072 -0.00015 -0.00005 -0.00020 2.12882 A24 2.06128 0.00024 -0.00005 0.00002 -0.00004 2.06124 A25 1.73834 0.00043 0.00040 0.00009 0.00048 1.73882 A26 1.73056 0.00034 0.00003 0.00002 0.00005 1.73061 A27 1.64037 -0.00011 -0.00049 -0.00023 -0.00073 1.63964 A28 2.15848 0.00073 0.00037 0.00014 0.00050 2.15898 A29 1.41031 -0.00038 -0.00077 -0.00023 -0.00100 1.40931 A30 2.09492 -0.00041 0.00005 -0.00001 0.00004 2.09496 A31 2.09020 0.00006 0.00003 0.00006 0.00009 2.09029 A32 2.00723 0.00005 -0.00007 0.00000 -0.00006 2.00716 A33 1.73880 0.00061 0.00002 0.00003 0.00005 1.73886 A34 1.63871 -0.00018 0.00060 -0.00007 0.00054 1.63925 A35 1.73048 -0.00028 -0.00016 0.00014 -0.00001 1.73047 A36 2.09050 0.00015 -0.00014 0.00003 -0.00011 2.09039 A37 2.09513 -0.00027 0.00008 -0.00011 -0.00003 2.09509 A38 2.00727 0.00005 -0.00014 0.00003 -0.00012 2.00715 D1 -0.25116 -0.00101 -0.00022 -0.00002 -0.00025 -0.25140 D2 -2.92548 0.00012 0.00011 -0.00045 -0.00034 -2.92583 D3 1.60922 0.00039 -0.00027 -0.00027 -0.00054 1.60868 D4 -3.11953 -0.00044 -0.00009 0.00021 0.00012 -3.11941 D5 0.48933 0.00069 0.00024 -0.00022 0.00003 0.48935 D6 -1.25916 0.00096 -0.00013 -0.00004 -0.00017 -1.25933 D7 -2.27633 -0.00184 0.00033 0.00029 0.00062 -2.27572 D8 1.33253 -0.00070 0.00066 -0.00014 0.00052 1.33305 D9 -0.41596 -0.00043 0.00028 0.00004 0.00032 -0.41564 D10 -0.48900 -0.00064 0.00001 0.00005 0.00006 -0.48894 D11 3.11880 -0.00043 0.00042 -0.00003 0.00039 3.11919 D12 1.25847 -0.00038 0.00078 0.00009 0.00086 1.25934 D13 2.92584 -0.00006 0.00015 0.00027 0.00042 2.92625 D14 0.25046 0.00015 0.00056 0.00019 0.00074 0.25120 D15 -1.60987 0.00021 0.00092 0.00030 0.00122 -1.60865 D16 -1.33209 0.00038 -0.00051 -0.00004 -0.00054 -1.33264 D17 2.27571 0.00059 -0.00010 -0.00012 -0.00022 2.27549 D18 0.41538 0.00064 0.00026 0.00000 0.00026 0.41564 D19 0.74232 -0.00018 -0.00052 -0.00002 -0.00054 0.74178 D20 -1.19942 -0.00017 -0.00059 -0.00002 -0.00061 -1.20003 D21 -3.14149 0.00009 -0.00037 -0.00002 -0.00039 3.14131 D22 -1.19896 -0.00011 -0.00070 -0.00009 -0.00080 -1.19976 D23 -3.14070 -0.00010 -0.00077 -0.00010 -0.00087 -3.14157 D24 1.20042 0.00016 -0.00055 -0.00010 -0.00065 1.19977 D25 -3.14061 0.00034 -0.00080 -0.00001 -0.00081 -3.14143 D26 1.20083 0.00035 -0.00086 -0.00002 -0.00088 1.19995 D27 -0.74124 0.00061 -0.00064 -0.00002 -0.00066 -0.74190 D28 2.22462 0.00091 -0.00001 -0.00020 -0.00021 2.22440 D29 -1.36304 -0.00013 -0.00034 0.00021 -0.00013 -1.36317 D30 0.96051 0.00030 -0.00064 -0.00003 -0.00068 0.95983 D31 3.10336 0.00010 -0.00047 0.00000 -0.00047 3.10289 D32 -1.15295 0.00018 -0.00063 -0.00005 -0.00068 -1.15364 D33 -1.15283 0.00013 -0.00073 -0.00001 -0.00073 -1.15357 D34 0.99002 -0.00006 -0.00055 0.00002 -0.00053 0.98949 D35 3.01690 0.00002 -0.00072 -0.00003 -0.00074 3.01615 D36 2.12346 -0.00028 -0.00067 0.00007 -0.00059 2.12286 D37 -0.95919 -0.00041 -0.00077 -0.00001 -0.00078 -0.95997 D38 1.15427 -0.00019 -0.00077 0.00001 -0.00075 1.15351 D39 -3.10237 -0.00022 -0.00081 0.00005 -0.00076 -3.10313 D40 1.15419 -0.00019 -0.00077 0.00000 -0.00077 1.15341 D41 -3.01555 0.00003 -0.00077 0.00003 -0.00075 -3.01629 D42 -0.98900 0.00001 -0.00081 0.00006 -0.00075 -0.98975 D43 -3.10276 -0.00022 -0.00068 0.00008 -0.00060 -3.10336 D44 -0.98931 0.00000 -0.00068 0.00011 -0.00057 -0.98988 D45 1.03724 -0.00003 -0.00072 0.00014 -0.00058 1.03666 D46 -0.41575 -0.00061 0.00018 0.00000 0.00018 -0.41557 D47 -0.39730 -0.00049 0.00063 -0.00002 0.00061 -0.39669 D48 -2.27464 -0.00116 -0.00013 -0.00008 -0.00021 -2.27486 D49 1.33391 -0.00047 -0.00015 -0.00021 -0.00036 1.33355 D50 1.60743 -0.00005 0.00013 0.00005 0.00018 1.60761 D51 1.62588 0.00008 0.00058 0.00004 0.00061 1.62649 D52 -0.25146 -0.00060 -0.00018 -0.00003 -0.00021 -0.25167 D53 -2.92609 0.00010 -0.00020 -0.00015 -0.00036 -2.92644 D54 -1.26057 0.00056 0.00060 0.00004 0.00064 -1.25993 D55 -1.24213 0.00069 0.00106 0.00002 0.00107 -1.24105 D56 -3.11947 0.00001 0.00029 -0.00004 0.00025 -3.11921 D57 0.48909 0.00071 0.00027 -0.00017 0.00010 0.48920 D58 0.41522 0.00062 0.00034 0.00003 0.00037 0.41558 D59 -1.33285 0.00042 -0.00035 0.00008 -0.00028 -1.33312 D60 2.27439 0.00058 0.00019 0.00019 0.00037 2.27476 D61 1.25999 -0.00044 0.00000 -0.00002 -0.00002 1.25997 D62 -0.48808 -0.00064 -0.00069 0.00003 -0.00066 -0.48874 D63 3.11916 -0.00048 -0.00015 0.00013 -0.00002 3.11915 D64 -1.60798 0.00016 0.00045 -0.00004 0.00042 -1.60757 D65 2.92714 -0.00004 -0.00024 0.00001 -0.00022 2.92691 D66 0.25119 0.00012 0.00030 0.00012 0.00042 0.25161 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002210 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.482037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214963 -0.031859 -0.578023 2 6 0 1.956305 1.174367 0.043544 3 1 0 2.401476 -0.026199 -1.637702 4 1 0 2.168757 2.097100 -0.463871 5 1 0 1.963683 1.233928 1.114774 6 6 0 1.933527 -1.241394 0.026708 7 1 0 1.939249 -1.315936 1.097007 8 1 0 2.128335 -2.160930 -0.493424 9 6 0 -0.520356 -0.013632 0.511966 10 6 0 -0.239347 1.196049 -0.092902 11 1 0 -0.705710 -0.019282 1.571860 12 1 0 -0.433899 2.115443 0.427555 13 1 0 -0.246050 1.270666 -1.163199 14 6 0 -0.262128 -1.219696 -0.109781 15 1 0 -0.269655 -1.279174 -1.181017 16 1 0 -0.473931 -2.142537 0.397679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 H 1.075983 2.113321 0.000000 4 H 2.132518 1.074264 2.437301 0.000000 5 H 2.128595 1.072909 3.058710 1.810868 0.000000 6 C 1.381260 2.415927 2.113276 3.382535 2.704074 7 H 2.128520 2.704013 3.058711 3.760031 2.550043 8 H 2.132511 3.382622 2.437428 4.258324 3.760115 9 C 2.944551 2.786504 3.627442 3.555105 2.844333 10 C 2.786887 2.199994 3.294578 2.597782 2.512619 11 H 3.626636 3.293459 4.467208 4.109238 2.984145 12 H 3.555076 2.597337 4.109899 2.751144 2.645323 13 H 2.845275 2.513140 2.986035 2.646384 3.173867 14 C 2.786788 3.267490 3.294505 4.127435 3.531860 15 H 2.844772 3.531899 2.985541 4.226036 4.071134 16 H 3.554871 4.127143 4.109700 5.069575 4.225719 6 7 8 9 10 6 C 0.000000 7 H 1.072907 0.000000 8 H 1.074259 1.810866 0.000000 9 C 2.786471 2.843928 3.554892 0.000000 10 C 3.267540 3.531605 4.127425 1.381362 0.000000 11 H 3.293422 2.983724 4.108998 1.075995 2.113282 12 H 4.127195 4.225442 5.069576 2.132501 1.074249 13 H 3.532263 4.071189 4.226364 2.128577 1.072916 14 C 2.200000 2.512302 2.597578 1.381247 2.415912 15 H 2.512775 3.173327 2.645871 2.128530 2.704005 16 H 2.597217 2.644952 2.750671 2.132477 3.382582 11 12 13 14 15 11 H 0.000000 12 H 2.437287 0.000000 13 H 3.058726 1.810921 0.000000 14 C 2.113215 3.382512 2.704043 0.000000 15 H 3.058726 3.760041 2.550011 1.072912 0.000000 16 H 2.437342 4.258274 3.760083 1.074250 1.810912 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 1.440485 0.000036 -0.304805 2 6 0 1.070186 1.208049 0.253596 3 1 0 1.804160 0.000087 -1.317465 4 1 0 1.358151 2.129203 -0.218204 5 1 0 0.895085 1.275138 1.309992 6 6 0 1.070363 -1.207877 0.253618 7 1 0 0.894885 -1.274905 1.309953 8 1 0 1.358171 -2.129121 -0.218091 9 6 0 -1.440244 -0.000136 0.304934 10 6 0 -1.070521 1.207918 -0.253698 11 1 0 -1.802814 -0.000165 1.318002 12 1 0 -1.358132 2.129025 0.218376 13 1 0 -0.896012 1.275011 -1.310199 14 6 0 -1.070341 -1.207994 -0.253720 15 1 0 -0.895387 -1.275001 -1.310148 16 1 0 -1.357673 -2.129249 0.218235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618365 3.6638816 2.3301345 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 227.7219792872 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000040 0.000123 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615185407 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 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 -0.000030341 0.000039442 0.000007188 2 6 -0.011264425 0.000088224 -0.000726645 3 1 -0.000009389 -0.000004586 -0.000004958 4 1 -0.000010816 -0.000002315 0.000000455 5 1 -0.000014470 -0.000000890 0.000000792 6 6 -0.011229856 0.000096273 -0.000686237 7 1 0.000003066 0.000001350 -0.000000465 8 1 0.000000539 0.000006523 -0.000006006 9 6 0.000021760 0.000028681 0.000003868 10 6 0.011295249 -0.000134665 0.000723464 11 1 -0.000018777 -0.000001586 -0.000005156 12 1 -0.000007097 0.000004721 -0.000004027 13 1 0.000024491 0.000002734 0.000002852 14 6 0.011245811 -0.000124897 0.000691907 15 1 0.000004211 0.000000540 0.000002460 16 1 -0.000009955 0.000000451 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.011295249 RMS 0.003256741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009038332 RMS 0.001163084 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.60D-07 DEPred=-1.48D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.09D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00386 0.01128 0.01795 0.02323 0.03164 Eigenvalues --- 0.03358 0.03515 0.03679 0.03803 0.04277 Eigenvalues --- 0.04416 0.05158 0.05312 0.05700 0.06239 Eigenvalues --- 0.06608 0.06957 0.07693 0.07942 0.07993 Eigenvalues --- 0.08930 0.09039 0.09905 0.10468 0.13737 Eigenvalues --- 0.16305 0.32235 0.33976 0.36523 0.36611 Eigenvalues --- 0.36719 0.36739 0.36752 0.36887 0.36952 Eigenvalues --- 0.37653 0.39029 0.40189 0.44300 0.61935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.27355371D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46433 -0.68536 0.23373 -0.00705 -0.00565 Iteration 1 RMS(Cart)= 0.00013245 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00052 -0.00007 -0.00005 -0.00012 2.61033 R2 2.03331 0.00000 0.00000 0.00002 0.00001 2.03333 R3 2.61020 0.00046 0.00004 0.00002 0.00005 2.61026 R4 5.56439 -0.00420 -0.00021 0.00006 -0.00014 5.56426 R5 2.03007 0.00105 0.00002 -0.00002 0.00000 2.03006 R6 2.02750 0.00000 0.00000 0.00001 0.00000 2.02751 R7 4.15739 -0.00570 0.00000 0.00000 0.00000 4.15739 R8 4.90910 -0.00206 0.00002 -0.00017 -0.00015 4.90894 R9 5.19891 -0.00115 0.00016 -0.00017 -0.00001 5.19890 R10 2.02750 0.00000 -0.00001 0.00001 0.00000 2.02750 R11 2.03005 0.00000 0.00001 -0.00002 -0.00001 2.03005 R12 4.15740 -0.00904 0.00000 0.00000 0.00000 4.15740 R13 2.61039 0.00012 -0.00007 -0.00001 -0.00007 2.61032 R14 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R15 2.61018 0.00029 0.00004 0.00005 0.00008 2.61026 R16 2.03004 0.00047 0.00000 0.00001 0.00001 2.03005 R17 2.02752 0.00000 0.00000 -0.00001 -0.00001 2.02750 R18 2.02751 0.00000 0.00000 -0.00001 -0.00001 2.02750 R19 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 A1 2.06123 0.00013 0.00000 0.00002 0.00002 2.06125 A2 2.12880 -0.00048 0.00007 -0.00003 0.00005 2.12884 A3 1.21759 -0.00017 0.00013 0.00000 0.00013 1.21772 A4 2.06134 0.00020 -0.00006 -0.00001 -0.00007 2.06126 A5 2.12416 0.00081 -0.00020 -0.00009 -0.00029 2.12388 A6 1.21758 -0.00109 0.00008 0.00001 0.00010 1.21767 A7 2.09493 -0.00086 0.00003 0.00000 0.00004 2.09497 A8 2.09029 0.00024 0.00001 0.00004 0.00005 2.09034 A9 1.73917 -0.00020 -0.00012 -0.00001 -0.00013 1.73904 A10 2.00706 0.00014 0.00001 0.00003 0.00004 2.00710 A11 1.63909 -0.00018 -0.00001 -0.00004 -0.00005 1.63904 A12 1.22982 -0.00166 -0.00002 0.00010 0.00009 1.22991 A13 2.09036 0.00013 -0.00002 0.00002 0.00000 2.09036 A14 2.09512 -0.00031 -0.00003 -0.00005 -0.00008 2.09504 A15 1.73914 0.00087 -0.00018 0.00003 -0.00015 1.73899 A16 2.00707 0.00008 0.00003 0.00001 0.00005 2.00712 A17 1.63875 -0.00027 0.00026 0.00000 0.00026 1.63901 A18 1.73087 -0.00042 -0.00004 0.00001 -0.00003 1.73084 A19 1.21787 -0.00052 -0.00003 -0.00004 -0.00008 1.21779 A20 2.12307 0.00073 0.00009 0.00013 0.00022 2.12328 A21 1.21781 -0.00083 -0.00006 0.00000 -0.00006 1.21775 A22 2.06118 0.00032 0.00007 -0.00002 0.00005 2.06123 A23 2.12882 -0.00070 -0.00007 0.00005 -0.00002 2.12880 A24 2.06124 0.00023 0.00001 -0.00002 -0.00001 2.06123 A25 1.73882 0.00040 0.00009 0.00003 0.00012 1.73894 A26 1.73061 0.00035 0.00007 0.00003 0.00010 1.73071 A27 1.63964 -0.00009 -0.00022 -0.00012 -0.00034 1.63930 A28 2.15898 0.00070 0.00009 0.00005 0.00013 2.15912 A29 1.40931 -0.00036 -0.00023 -0.00011 -0.00034 1.40897 A30 2.09496 -0.00040 0.00001 0.00004 0.00005 2.09501 A31 2.09029 0.00006 0.00003 0.00000 0.00003 2.09032 A32 2.00716 0.00005 -0.00001 -0.00001 -0.00002 2.00714 A33 1.73886 0.00060 0.00001 0.00003 0.00004 1.73890 A34 1.63925 -0.00020 0.00012 -0.00010 0.00002 1.63927 A35 1.73047 -0.00028 0.00001 0.00012 0.00013 1.73060 A36 2.09039 0.00015 -0.00001 -0.00002 -0.00004 2.09035 A37 2.09509 -0.00027 -0.00003 0.00001 -0.00002 2.09507 A38 2.00715 0.00006 -0.00001 -0.00001 -0.00003 2.00713 D1 -0.25140 -0.00100 -0.00006 0.00001 -0.00005 -0.25146 D2 -2.92583 0.00012 -0.00020 -0.00016 -0.00036 -2.92618 D3 1.60868 0.00040 -0.00012 -0.00011 -0.00023 1.60845 D4 -3.11941 -0.00043 -0.00009 0.00006 -0.00003 -3.11944 D5 0.48935 0.00070 -0.00023 -0.00010 -0.00033 0.48902 D6 -1.25933 0.00097 -0.00015 -0.00005 -0.00021 -1.25953 D7 -2.27572 -0.00184 0.00011 0.00011 0.00022 -2.27549 D8 1.33305 -0.00072 -0.00003 -0.00005 -0.00008 1.33297 D9 -0.41564 -0.00044 0.00005 -0.00001 0.00005 -0.41559 D10 -0.48894 -0.00064 0.00008 -0.00001 0.00007 -0.48887 D11 3.11919 -0.00044 0.00010 0.00003 0.00013 3.11932 D12 1.25934 -0.00039 0.00028 0.00001 0.00029 1.25963 D13 2.92625 -0.00005 0.00004 0.00004 0.00009 2.92634 D14 0.25120 0.00015 0.00006 0.00008 0.00015 0.25135 D15 -1.60865 0.00019 0.00024 0.00007 0.00030 -1.60835 D16 -1.33264 0.00040 -0.00014 -0.00005 -0.00019 -1.33283 D17 2.27549 0.00060 -0.00012 -0.00001 -0.00013 2.27536 D18 0.41564 0.00064 0.00006 -0.00003 0.00003 0.41566 D19 0.74178 -0.00017 -0.00005 0.00003 -0.00002 0.74176 D20 -1.20003 -0.00016 -0.00010 0.00009 0.00000 -1.20003 D21 3.14131 0.00011 -0.00006 0.00014 0.00008 3.14139 D22 -1.19976 -0.00011 -0.00014 -0.00001 -0.00015 -1.19991 D23 -3.14157 -0.00010 -0.00019 0.00005 -0.00014 3.14148 D24 1.19977 0.00017 -0.00015 0.00010 -0.00006 1.19971 D25 -3.14143 0.00034 -0.00015 -0.00002 -0.00017 -3.14159 D26 1.19995 0.00035 -0.00019 0.00004 -0.00015 1.19980 D27 -0.74190 0.00062 -0.00015 0.00009 -0.00007 -0.74196 D28 2.22440 0.00091 -0.00013 -0.00009 -0.00023 2.22418 D29 -1.36317 -0.00012 0.00000 0.00007 0.00007 -1.36311 D30 0.95983 0.00030 -0.00009 0.00005 -0.00005 0.95979 D31 3.10289 0.00010 -0.00004 0.00011 0.00007 3.10296 D32 -1.15364 0.00019 -0.00008 0.00007 -0.00001 -1.15365 D33 -1.15357 0.00013 -0.00008 0.00002 -0.00006 -1.15362 D34 0.98949 -0.00007 -0.00002 0.00008 0.00006 0.98955 D35 3.01615 0.00003 -0.00007 0.00005 -0.00002 3.01613 D36 2.12286 -0.00027 -0.00001 0.00008 0.00007 2.12294 D37 -0.95997 -0.00041 -0.00016 0.00010 -0.00006 -0.96003 D38 1.15351 -0.00019 -0.00014 0.00005 -0.00009 1.15342 D39 -3.10313 -0.00022 -0.00013 0.00004 -0.00009 -3.10322 D40 1.15341 -0.00018 -0.00014 0.00012 -0.00002 1.15339 D41 -3.01629 0.00004 -0.00013 0.00007 -0.00005 -3.01635 D42 -0.98975 0.00001 -0.00011 0.00006 -0.00005 -0.98980 D43 -3.10336 -0.00022 -0.00006 0.00013 0.00008 -3.10329 D44 -0.98988 0.00000 -0.00004 0.00009 0.00005 -0.98984 D45 1.03666 -0.00003 -0.00003 0.00008 0.00005 1.03671 D46 -0.41557 -0.00061 0.00001 -0.00001 0.00000 -0.41557 D47 -0.39669 -0.00049 0.00005 -0.00002 0.00004 -0.39665 D48 -2.27486 -0.00116 -0.00013 -0.00008 -0.00021 -2.27507 D49 1.33355 -0.00046 -0.00019 -0.00014 -0.00032 1.33323 D50 1.60761 -0.00004 0.00009 0.00012 0.00021 1.60782 D51 1.62649 0.00008 0.00013 0.00011 0.00025 1.62674 D52 -0.25167 -0.00059 -0.00005 0.00005 0.00000 -0.25167 D53 -2.92644 0.00011 -0.00011 -0.00001 -0.00011 -2.92656 D54 -1.25993 0.00056 0.00007 0.00009 0.00016 -1.25977 D55 -1.24105 0.00069 0.00012 0.00008 0.00020 -1.24085 D56 -3.11921 0.00002 -0.00007 0.00002 -0.00005 -3.11926 D57 0.48920 0.00071 -0.00012 -0.00004 -0.00016 0.48904 D58 0.41558 0.00061 0.00009 -0.00003 0.00006 0.41564 D59 -1.33312 0.00043 -0.00005 0.00008 0.00003 -1.33310 D60 2.27476 0.00057 0.00010 0.00014 0.00024 2.27500 D61 1.25997 -0.00044 0.00004 -0.00015 -0.00011 1.25986 D62 -0.48874 -0.00062 -0.00010 -0.00004 -0.00014 -0.48888 D63 3.11915 -0.00048 0.00005 0.00002 0.00007 3.11922 D64 -1.60757 0.00015 0.00002 -0.00018 -0.00016 -1.60773 D65 2.92691 -0.00003 -0.00012 -0.00007 -0.00020 2.92671 D66 0.25161 0.00011 0.00003 -0.00001 0.00002 0.25163 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.047220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0005 ! ! R4 R(1,9) 2.9446 -DE/DX = -0.0042 ! ! R5 R(2,4) 1.0743 -DE/DX = 0.001 ! ! R6 R(2,5) 1.0729 -DE/DX = 0.0 ! ! R7 R(2,10) 2.2 -DE/DX = -0.0057 ! ! R8 R(4,10) 2.5978 -DE/DX = -0.0021 ! ! R9 R(4,12) 2.7511 -DE/DX = -0.0011 ! ! R10 R(6,7) 1.0729 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2 -DE/DX = -0.009 ! ! R13 R(9,10) 1.3814 -DE/DX = 0.0001 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3812 -DE/DX = 0.0003 ! ! R16 R(10,12) 1.0742 -DE/DX = 0.0005 ! ! R17 R(10,13) 1.0729 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0995 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.971 -DE/DX = -0.0005 ! ! A3 A(2,1,9) 69.7628 -DE/DX = -0.0002 ! ! A4 A(3,1,6) 118.1059 -DE/DX = 0.0002 ! ! A5 A(3,1,9) 121.7056 -DE/DX = 0.0008 ! ! A6 A(6,1,9) 69.7621 -DE/DX = -0.0011 ! ! A7 A(1,2,4) 120.0309 -DE/DX = -0.0009 ! ! A8 A(1,2,5) 119.7648 -DE/DX = 0.0002 ! ! A9 A(1,2,10) 99.6469 -DE/DX = -0.0002 ! ! A10 A(4,2,5) 114.996 -DE/DX = 0.0001 ! ! A11 A(5,2,10) 93.9129 -DE/DX = -0.0002 ! ! A12 A(2,4,12) 70.4633 -DE/DX = -0.0017 ! ! A13 A(1,6,7) 119.7686 -DE/DX = 0.0001 ! ! A14 A(1,6,8) 120.0415 -DE/DX = -0.0003 ! ! A15 A(1,6,14) 99.6455 -DE/DX = 0.0009 ! ! A16 A(7,6,8) 114.9965 -DE/DX = 0.0001 ! ! A17 A(7,6,14) 93.8932 -DE/DX = -0.0003 ! ! A18 A(8,6,14) 99.1713 -DE/DX = -0.0004 ! ! A19 A(1,9,10) 69.7789 -DE/DX = -0.0005 ! ! A20 A(1,9,11) 121.6428 -DE/DX = 0.0007 ! ! A21 A(1,9,14) 69.7754 -DE/DX = -0.0008 ! ! A22 A(10,9,11) 118.0972 -DE/DX = 0.0003 ! ! A23 A(10,9,14) 121.9726 -DE/DX = -0.0007 ! ! A24 A(11,9,14) 118.1005 -DE/DX = 0.0002 ! ! A25 A(2,10,9) 99.6273 -DE/DX = 0.0004 ! ! A26 A(2,10,12) 99.1567 -DE/DX = 0.0003 ! ! A27 A(2,10,13) 93.9446 -DE/DX = -0.0001 ! ! A28 A(4,10,9) 123.7005 -DE/DX = 0.0007 ! ! A29 A(4,10,13) 80.7476 -DE/DX = -0.0004 ! ! A30 A(9,10,12) 120.0326 -DE/DX = -0.0004 ! ! A31 A(9,10,13) 119.7648 -DE/DX = 0.0001 ! ! A32 A(12,10,13) 115.002 -DE/DX = 0.0001 ! ! A33 A(6,14,9) 99.6291 -DE/DX = 0.0006 ! ! A34 A(6,14,15) 93.922 -DE/DX = -0.0002 ! ! A35 A(6,14,16) 99.1486 -DE/DX = -0.0003 ! ! A36 A(9,14,15) 119.7704 -DE/DX = 0.0002 ! ! A37 A(9,14,16) 120.0401 -DE/DX = -0.0003 ! ! A38 A(15,14,16) 115.0015 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) -14.4043 -DE/DX = -0.001 ! ! D2 D(3,1,2,5) -167.6374 -DE/DX = 0.0001 ! ! D3 D(3,1,2,10) 92.1705 -DE/DX = 0.0004 ! ! D4 D(6,1,2,4) -178.729 -DE/DX = -0.0004 ! ! D5 D(6,1,2,5) 28.0379 -DE/DX = 0.0007 ! ! D6 D(6,1,2,10) -72.1542 -DE/DX = 0.001 ! ! D7 D(9,1,2,4) -130.389 -DE/DX = -0.0018 ! ! D8 D(9,1,2,5) 76.3779 -DE/DX = -0.0007 ! ! D9 D(9,1,2,10) -23.8141 -DE/DX = -0.0004 ! ! D10 D(2,1,6,7) -28.0143 -DE/DX = -0.0006 ! ! D11 D(2,1,6,8) 178.7165 -DE/DX = -0.0004 ! ! D12 D(2,1,6,14) 72.1547 -DE/DX = -0.0004 ! ! D13 D(3,1,6,7) 167.662 -DE/DX = -0.0001 ! ! D14 D(3,1,6,8) 14.3927 -DE/DX = 0.0002 ! ! D15 D(3,1,6,14) -92.169 -DE/DX = 0.0002 ! ! D16 D(9,1,6,7) -76.3546 -DE/DX = 0.0004 ! ! D17 D(9,1,6,8) 130.3762 -DE/DX = 0.0006 ! ! D18 D(9,1,6,14) 23.8144 -DE/DX = 0.0006 ! ! D19 D(2,1,9,10) 42.5011 -DE/DX = -0.0002 ! ! D20 D(2,1,9,11) -68.7564 -DE/DX = -0.0002 ! ! D21 D(2,1,9,14) 179.984 -DE/DX = 0.0001 ! ! D22 D(3,1,9,10) -68.7411 -DE/DX = -0.0001 ! ! D23 D(3,1,9,11) 180.0014 -DE/DX = -0.0001 ! ! D24 D(3,1,9,14) 68.7418 -DE/DX = 0.0002 ! ! D25 D(6,1,9,10) -179.9904 -DE/DX = 0.0003 ! ! D26 D(6,1,9,11) 68.7521 -DE/DX = 0.0004 ! ! D27 D(6,1,9,14) -42.5075 -DE/DX = 0.0006 ! ! D28 D(1,2,4,12) 127.4489 -DE/DX = 0.0009 ! ! D29 D(5,2,4,12) -78.1041 -DE/DX = -0.0001 ! ! D30 D(1,2,10,9) 54.9943 -DE/DX = 0.0003 ! ! D31 D(1,2,10,12) 177.7826 -DE/DX = 0.0001 ! ! D32 D(1,2,10,13) -66.0984 -DE/DX = 0.0002 ! ! D33 D(5,2,10,9) -66.0945 -DE/DX = 0.0001 ! ! D34 D(5,2,10,12) 56.6939 -DE/DX = -0.0001 ! ! D35 D(5,2,10,13) 172.8129 -DE/DX = 0.0 ! ! D36 D(2,4,10,12) 121.6312 -DE/DX = -0.0003 ! ! D37 D(1,6,14,9) -55.0019 -DE/DX = -0.0004 ! ! D38 D(1,6,14,15) 66.0914 -DE/DX = -0.0002 ! ! D39 D(1,6,14,16) -177.7962 -DE/DX = -0.0002 ! ! D40 D(7,6,14,9) 66.0857 -DE/DX = -0.0002 ! ! D41 D(7,6,14,15) -172.8209 -DE/DX = 0.0 ! ! D42 D(7,6,14,16) -56.7085 -DE/DX = 0.0 ! ! D43 D(8,6,14,9) -177.8096 -DE/DX = -0.0002 ! ! D44 D(8,6,14,15) -56.7162 -DE/DX = 0.0 ! ! D45 D(8,6,14,16) 59.3962 -DE/DX = 0.0 ! ! D46 D(1,9,10,2) -23.8105 -DE/DX = -0.0006 ! ! D47 D(1,9,10,4) -22.7288 -DE/DX = -0.0005 ! ! D48 D(1,9,10,12) -130.3396 -DE/DX = -0.0012 ! ! D49 D(1,9,10,13) 76.407 -DE/DX = -0.0005 ! ! D50 D(11,9,10,2) 92.1095 -DE/DX = 0.0 ! ! D51 D(11,9,10,4) 93.1912 -DE/DX = 0.0001 ! ! D52 D(11,9,10,12) -14.4196 -DE/DX = -0.0006 ! ! D53 D(11,9,10,13) -167.6729 -DE/DX = 0.0001 ! ! D54 D(14,9,10,2) -72.1887 -DE/DX = 0.0006 ! ! D55 D(14,9,10,4) -71.107 -DE/DX = 0.0007 ! ! D56 D(14,9,10,12) -178.7178 -DE/DX = 0.0 ! ! D57 D(14,9,10,13) 28.0289 -DE/DX = 0.0007 ! ! D58 D(1,9,14,6) 23.8112 -DE/DX = 0.0006 ! ! D59 D(1,9,14,15) -76.3822 -DE/DX = 0.0004 ! ! D60 D(1,9,14,16) 130.3343 -DE/DX = 0.0006 ! ! D61 D(10,9,14,6) 72.1908 -DE/DX = -0.0004 ! ! D62 D(10,9,14,15) -28.0026 -DE/DX = -0.0006 ! ! D63 D(10,9,14,16) 178.7139 -DE/DX = -0.0005 ! ! D64 D(11,9,14,6) -92.1068 -DE/DX = 0.0002 ! ! D65 D(11,9,14,15) 167.6997 -DE/DX = 0.0 ! ! D66 D(11,9,14,16) 14.4162 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214963 -0.031859 -0.578023 2 6 0 1.956305 1.174367 0.043544 3 1 0 2.401476 -0.026199 -1.637702 4 1 0 2.168757 2.097100 -0.463871 5 1 0 1.963683 1.233928 1.114774 6 6 0 1.933527 -1.241394 0.026708 7 1 0 1.939249 -1.315936 1.097007 8 1 0 2.128335 -2.160930 -0.493424 9 6 0 -0.520356 -0.013632 0.511966 10 6 0 -0.239347 1.196049 -0.092902 11 1 0 -0.705710 -0.019282 1.571860 12 1 0 -0.433899 2.115443 0.427555 13 1 0 -0.246050 1.270666 -1.163199 14 6 0 -0.262128 -1.219696 -0.109781 15 1 0 -0.269655 -1.279174 -1.181017 16 1 0 -0.473931 -2.142537 0.397679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 H 1.075983 2.113321 0.000000 4 H 2.132518 1.074264 2.437301 0.000000 5 H 2.128595 1.072909 3.058710 1.810868 0.000000 6 C 1.381260 2.415927 2.113276 3.382535 2.704074 7 H 2.128520 2.704013 3.058711 3.760031 2.550043 8 H 2.132511 3.382622 2.437428 4.258324 3.760115 9 C 2.944551 2.786504 3.627442 3.555105 2.844333 10 C 2.786887 2.199994 3.294578 2.597782 2.512619 11 H 3.626636 3.293459 4.467208 4.109238 2.984145 12 H 3.555076 2.597337 4.109899 2.751144 2.645323 13 H 2.845275 2.513140 2.986035 2.646384 3.173867 14 C 2.786788 3.267490 3.294505 4.127435 3.531860 15 H 2.844772 3.531899 2.985541 4.226036 4.071134 16 H 3.554871 4.127143 4.109700 5.069575 4.225719 6 7 8 9 10 6 C 0.000000 7 H 1.072907 0.000000 8 H 1.074259 1.810866 0.000000 9 C 2.786471 2.843928 3.554892 0.000000 10 C 3.267540 3.531605 4.127425 1.381362 0.000000 11 H 3.293422 2.983724 4.108998 1.075995 2.113282 12 H 4.127195 4.225442 5.069576 2.132501 1.074249 13 H 3.532263 4.071189 4.226364 2.128577 1.072916 14 C 2.200000 2.512302 2.597578 1.381247 2.415912 15 H 2.512775 3.173327 2.645871 2.128530 2.704005 16 H 2.597217 2.644952 2.750671 2.132477 3.382582 11 12 13 14 15 11 H 0.000000 12 H 2.437287 0.000000 13 H 3.058726 1.810921 0.000000 14 C 2.113215 3.382512 2.704043 0.000000 15 H 3.058726 3.760041 2.550011 1.072912 0.000000 16 H 2.437342 4.258274 3.760083 1.074250 1.810912 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 1.440485 0.000036 -0.304805 2 6 0 1.070186 1.208049 0.253596 3 1 0 1.804160 0.000087 -1.317465 4 1 0 1.358151 2.129203 -0.218204 5 1 0 0.895085 1.275138 1.309992 6 6 0 1.070363 -1.207877 0.253618 7 1 0 0.894885 -1.274905 1.309953 8 1 0 1.358171 -2.129121 -0.218091 9 6 0 -1.440244 -0.000136 0.304934 10 6 0 -1.070521 1.207918 -0.253698 11 1 0 -1.802814 -0.000165 1.318002 12 1 0 -1.358132 2.129025 0.218376 13 1 0 -0.896012 1.275011 -1.310199 14 6 0 -1.070341 -1.207994 -0.253720 15 1 0 -0.895387 -1.275001 -1.310148 16 1 0 -1.357673 -2.129249 0.218235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618365 3.6638816 2.3301345 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16894 0.28180 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32984 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58630 0.87533 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07223 1.08351 1.11643 1.13237 1.18320 Alpha virt. eigenvalues -- 1.24301 1.30015 1.30328 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40394 1.41091 1.43297 Alpha virt. eigenvalues -- 1.46201 1.51047 1.60781 1.64797 1.65631 Alpha virt. eigenvalues -- 1.75792 1.86356 1.97261 2.23376 2.26203 Alpha virt. eigenvalues -- 2.66237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272724 0.441245 0.405890 -0.046105 -0.051667 0.441354 2 C 0.441245 5.304078 -0.040894 0.389702 0.397100 -0.106021 3 H 0.405890 -0.040894 0.464201 -0.002140 0.002195 -0.040896 4 H -0.046105 0.389702 -0.002140 0.470974 -0.023628 0.003065 5 H -0.051667 0.397100 0.002195 -0.023628 0.469751 0.000589 6 C 0.441354 -0.106021 -0.040896 0.003065 0.000589 5.304191 7 H -0.051670 0.000587 0.002195 -0.000016 0.001813 0.397116 8 H -0.046100 0.003064 -0.002139 -0.000058 -0.000016 0.389709 9 C -0.038466 -0.036313 0.000025 0.000512 -0.003748 -0.036316 10 C -0.036266 0.096505 0.000132 -0.006574 -0.011863 -0.016858 11 H 0.000026 0.000133 0.000003 -0.000007 0.000266 0.000131 12 H 0.000512 -0.006589 -0.000007 -0.000047 -0.000246 0.000124 13 H -0.003732 -0.011832 0.000264 -0.000245 0.000523 0.000322 14 C -0.036276 -0.016859 0.000131 0.000124 0.000322 0.096302 15 H -0.003738 0.000323 0.000265 -0.000005 0.000002 -0.011842 16 H 0.000512 0.000124 -0.000007 0.000000 -0.000005 -0.006586 7 8 9 10 11 12 1 C -0.051670 -0.046100 -0.038466 -0.036266 0.000026 0.000512 2 C 0.000587 0.003064 -0.036313 0.096505 0.000133 -0.006589 3 H 0.002195 -0.002139 0.000025 0.000132 0.000003 -0.000007 4 H -0.000016 -0.000058 0.000512 -0.006574 -0.000007 -0.000047 5 H 0.001813 -0.000016 -0.003748 -0.011863 0.000266 -0.000246 6 C 0.397116 0.389709 -0.036316 -0.016858 0.000131 0.000124 7 H 0.469725 -0.023624 -0.003753 0.000322 0.000267 -0.000005 8 H -0.023624 0.470941 0.000513 0.000124 -0.000007 0.000000 9 C -0.003753 0.000513 5.272798 0.441245 0.405891 -0.046112 10 C 0.000322 0.000124 0.441245 5.304074 -0.040903 0.389704 11 H 0.000267 -0.000007 0.405891 -0.040903 0.464239 -0.002140 12 H -0.000005 0.000000 -0.046112 0.389704 -0.002140 0.470954 13 H 0.000002 -0.000005 -0.051663 0.397091 0.002195 -0.023618 14 C -0.011870 -0.006572 0.441359 -0.106032 -0.040910 0.003066 15 H 0.000524 -0.000246 -0.051662 0.000586 0.002196 -0.000016 16 H -0.000247 -0.000047 -0.046109 0.003065 -0.002139 -0.000058 13 14 15 16 1 C -0.003732 -0.036276 -0.003738 0.000512 2 C -0.011832 -0.016859 0.000323 0.000124 3 H 0.000264 0.000131 0.000265 -0.000007 4 H -0.000245 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096302 -0.011842 -0.006586 7 H 0.000002 -0.011870 0.000524 -0.000247 8 H -0.000005 -0.006572 -0.000246 -0.000047 9 C -0.051663 0.441359 -0.051662 -0.046109 10 C 0.397091 -0.106032 0.000586 0.003065 11 H 0.002195 -0.040910 0.002196 -0.002139 12 H -0.023618 0.003066 -0.000016 -0.000058 13 H 0.469702 0.000586 0.001813 -0.000016 14 C 0.000586 5.304192 0.397104 0.389711 15 H 0.001813 0.397104 0.469681 -0.023616 16 H -0.000016 0.389711 -0.023616 0.470932 Mulliken charges: 1 1 C -0.248243 2 C -0.414353 3 H 0.210781 4 H 0.214447 5 H 0.218612 6 C -0.414383 7 H 0.218635 8 H 0.214463 9 C -0.248200 10 C -0.414351 11 H 0.210759 12 H 0.214478 13 H 0.218613 14 C -0.414378 15 H 0.218633 16 H 0.214487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 2 C 0.018707 6 C 0.018715 9 C -0.037442 10 C 0.018740 14 C 0.018742 Electronic spatial extent (au): = 594.6451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6214 ZZ= -36.6084 XY= -0.0005 XZ= -1.9050 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2414 YY= 3.1142 ZZ= 2.1272 XY= -0.0005 XZ= -1.9050 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0107 YYY= -0.0041 ZZZ= 0.0003 XYY= 0.0004 XXY= 0.0040 XXZ= -0.0082 XZZ= -0.0033 YZZ= 0.0005 YYZ= 0.0013 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9086 YYYY= -307.7502 ZZZZ= -87.0902 XXXY= -0.0034 XXXZ= -13.5647 YYYX= -0.0011 YYYZ= -0.0002 ZZZX= -2.5942 ZZZY= -0.0003 XXYY= -116.4122 XXZZ= -78.7491 YYZZ= -68.7596 XXYZ= -0.0007 YYXZ= -4.1292 ZZXY= -0.0003 N-N= 2.277219792872D+02 E-N=-9.937167413294D+02 KE= 2.311158844643D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RHF|3-21G|C6H10|PTF11|11-Feb-2014| 0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required| |0,1|C,2.2149634991,-0.0318590739,-0.5780225205|C,1.9563048619,1.17436 66683,0.0435442585|H,2.4014761434,-0.0261989236,-1.6377021074|H,2.1687 570218,2.09710006,-0.4638713743|H,1.9636825603,1.2339279815,1.11477356 16|C,1.9335272543,-1.2413942358,0.0267077533|H,1.9392491922,-1.3159364 781,1.0970071575|H,2.1283347721,-2.1609295224,-0.4934235949|C,-0.52035 57914,-0.0136315889,0.5119658844|C,-0.2393465439,1.196049432,-0.092902 1428|H,-0.7057100621,-0.0192819133,1.5718604348|H,-0.4338985939,2.1154 432404,0.4275549463|H,-0.2460504215,1.2706656634,-1.1631990635|C,-0.26 21279482,-1.2196960255,-0.1097813712|H,-0.2696554232,-1.279174263,-1.1 810167045|H,-0.4739313709,-2.1425372811,0.3976788428||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6151854|RMSD=4.451e-009|RMSF=3.257e-003|Dip ole=0.00004,-0.0000794,0.0000266|Quadrupole=-4.2122452,2.3146525,1.897 5927,0.0645458,-0.4179393,0.0068858|PG=C01 [X(C6H10)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 15:02:34 2014.