Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5432. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.c hk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ---------------------------------- Gauche-Face Hexadiene Optimisation ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59757 0.74766 -0.49747 C -0.59766 0.74777 0.49759 H 1.16234 1.66408 -0.36478 H 0.20035 0.74288 -1.50737 H -0.20046 0.74321 1.5075 H -1.16241 1.66418 0.3647 C -1.51064 -0.43847 0.29997 C -2.72736 -0.3664 -0.19735 H -1.11037 -1.39514 0.5857 H -3.33734 -1.23942 -0.33165 H -3.16657 0.57041 -0.48826 C 1.51053 -0.43856 -0.29963 C 1.16174 -1.68986 -0.51302 H 2.50975 -0.21548 0.03035 H 1.84913 -2.50195 -0.37069 H 0.17169 -1.95543 -0.83614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 estimate D2E/DX2 ! ! R2 R(1,3) 1.0846 estimate D2E/DX2 ! ! R3 R(1,4) 1.0852 estimate D2E/DX2 ! ! R4 R(1,12) 1.5099 estimate D2E/DX2 ! ! R5 R(2,5) 1.0852 estimate D2E/DX2 ! ! R6 R(2,6) 1.0846 estimate D2E/DX2 ! ! R7 R(2,7) 1.5099 estimate D2E/DX2 ! ! R8 R(7,8) 1.3164 estimate D2E/DX2 ! ! R9 R(7,9) 1.0757 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0748 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7741 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.307 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.3904 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.9485 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4464 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.8646 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3079 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.7735 estimate D2E/DX2 ! ! A9 A(1,2,7) 112.3893 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.9483 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.8657 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4463 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.4244 estimate D2E/DX2 ! ! A14 A(2,7,9) 116.038 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.5354 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8678 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8482 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2837 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.4255 estimate D2E/DX2 ! ! A20 A(1,12,14) 116.0367 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5356 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8676 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8484 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2837 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -63.4355 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 53.6484 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 175.0026 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 179.4805 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -63.4356 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 57.9185 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 57.9199 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 175.0038 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -63.6421 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 65.59 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -114.9475 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -173.4398 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 6.0227 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -55.0777 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 124.3848 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -109.3968 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 70.063 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 129.9343 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -50.6059 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 11.5719 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -168.9684 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.2098 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.0108 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.2324 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.5471 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.2133 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -1.0066 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2316 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.5485 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597574 0.747657 -0.497471 2 6 0 -0.597662 0.747772 0.497595 3 1 0 1.162344 1.664080 -0.364776 4 1 0 0.200351 0.742880 -1.507374 5 1 0 -0.200456 0.743206 1.507503 6 1 0 -1.162411 1.664178 0.364698 7 6 0 -1.510635 -0.438467 0.299967 8 6 0 -2.727365 -0.366405 -0.197345 9 1 0 -1.110370 -1.395145 0.585702 10 1 0 -3.337335 -1.239419 -0.331654 11 1 0 -3.166568 0.570407 -0.488261 12 6 0 1.510526 -0.438555 -0.299632 13 6 0 1.161741 -1.689858 -0.513016 14 1 0 2.509748 -0.215483 0.030345 15 1 0 1.849135 -2.501947 -0.370691 16 1 0 0.171685 -1.955431 -0.836136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555232 0.000000 3 H 1.084622 2.163545 0.000000 4 H 1.085225 2.157951 1.754870 0.000000 5 H 2.157960 1.085223 2.492120 3.041403 0.000000 6 H 2.163537 1.084621 2.436518 2.492101 1.754865 7 C 2.547026 1.509880 3.465171 2.754911 2.138005 8 C 3.519436 2.501992 4.390984 3.393849 3.243920 9 H 2.946513 2.205158 3.927786 3.266513 2.500041 10 H 4.411290 3.484593 5.355233 4.222210 4.141656 11 H 3.768324 2.757290 4.466638 3.522000 3.579211 12 C 1.509874 2.547038 2.132264 2.137987 2.754951 13 C 2.501999 3.171572 3.357212 2.798433 3.443526 14 H 2.205139 3.286667 2.346141 2.935363 3.232071 15 H 3.484595 4.159496 4.222263 3.813062 4.273108 16 H 2.757310 3.110954 3.782122 2.780695 3.593574 6 7 8 9 10 6 H 0.000000 7 C 2.132268 0.000000 8 C 2.624546 1.316413 0.000000 9 H 3.067736 1.075681 2.070300 0.000000 10 H 3.694060 2.092201 1.073432 2.413538 0.000000 11 H 2.437318 2.093142 1.074778 3.040516 1.824598 12 C 3.465172 3.080087 4.239740 2.927111 4.913672 13 C 4.173921 3.060803 4.120233 2.540970 4.525204 14 H 4.138801 4.035579 5.244232 3.847763 5.947089 15 H 5.192957 3.999474 5.053211 3.301268 5.338068 16 H 4.040221 2.534189 3.367128 1.994796 3.616683 11 12 13 14 15 11 H 0.000000 12 C 4.788402 0.000000 13 C 4.882997 1.316412 0.000000 14 H 5.753880 1.075681 2.070301 0.000000 15 H 5.883065 2.092198 1.073432 2.413536 0.000000 16 H 4.200572 2.093142 1.074777 3.040517 1.824598 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 -0.752249 -1.046182 -0.434846 2 6 0 0.532379 -0.984904 0.439637 3 1 0 -1.158597 -2.050733 -0.388334 4 1 0 -0.473712 -0.845436 -1.464327 5 1 0 0.252490 -1.176508 1.470490 6 1 0 1.207155 -1.773398 0.124426 7 6 0 1.234356 0.347989 0.337833 8 6 0 2.386243 0.537888 -0.270474 9 1 0 0.732216 1.182246 0.794955 10 1 0 2.843206 1.507436 -0.328940 11 1 0 2.923180 -0.270007 -0.733239 12 6 0 -1.801696 -0.058116 0.014717 13 6 0 -1.665616 1.249967 -0.043103 14 1 0 -2.714964 -0.479919 0.395657 15 1 0 -2.444641 1.915493 0.276979 16 1 0 -0.766830 1.710980 -0.410248 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1859677 2.3336523 1.8566712 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 221.6993385760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.95D-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=4723356. 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) = -231.684196802 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.17124 -11.16870 -11.16801 -11.16714 -11.15575 Alpha occ. eigenvalues -- -11.15489 -1.10128 -1.04703 -0.97580 -0.87157 Alpha occ. eigenvalues -- -0.75814 -0.74901 -0.65396 -0.65093 -0.59571 Alpha occ. eigenvalues -- -0.58072 -0.54392 -0.53304 -0.52162 -0.46805 Alpha occ. eigenvalues -- -0.45742 -0.36795 -0.35171 Alpha virt. eigenvalues -- 0.17455 0.19429 0.28195 0.29780 0.31144 Alpha virt. eigenvalues -- 0.32553 0.33725 0.35994 0.36537 0.37303 Alpha virt. eigenvalues -- 0.39404 0.40452 0.45748 0.50619 0.52687 Alpha virt. eigenvalues -- 0.57936 0.60324 0.85053 0.89497 0.93146 Alpha virt. eigenvalues -- 0.95977 0.99101 1.01892 1.04027 1.04667 Alpha virt. eigenvalues -- 1.08519 1.09316 1.11930 1.12278 1.14491 Alpha virt. eigenvalues -- 1.19693 1.23156 1.27017 1.31349 1.34187 Alpha virt. eigenvalues -- 1.34933 1.38326 1.39875 1.41873 1.44130 Alpha virt. eigenvalues -- 1.45089 1.46315 1.60954 1.65757 1.67550 Alpha virt. eigenvalues -- 1.75359 1.79753 1.99868 2.10252 2.39167 Alpha virt. eigenvalues -- 2.50470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465449 0.251244 0.388120 0.386459 -0.048197 -0.040102 2 C 0.251244 5.432792 -0.038897 -0.044087 0.384971 0.391392 3 H 0.388120 -0.038897 0.500998 -0.022595 -0.000813 -0.002266 4 H 0.386459 -0.044087 -0.022595 0.487429 0.003227 -0.000738 5 H -0.048197 0.384971 -0.000813 0.003227 0.505648 -0.022442 6 H -0.040102 0.391392 -0.002266 -0.000738 -0.022442 0.498822 7 C -0.087672 0.273162 0.003724 -0.000824 -0.046795 -0.051191 8 C 0.000472 -0.081292 -0.000040 0.001336 0.001548 0.001642 9 H -0.000256 -0.037904 -0.000053 0.000276 -0.000761 0.002244 10 H -0.000069 0.002594 0.000001 -0.000013 -0.000061 0.000057 11 H 0.000033 -0.001730 -0.000003 0.000068 0.000053 0.002243 12 C 0.261007 -0.089824 -0.043763 -0.045945 -0.000423 0.003902 13 C -0.087028 0.001541 0.003208 -0.001538 0.000965 -0.000087 14 H -0.036995 0.001772 -0.002791 0.001755 0.000107 -0.000034 15 H 0.002379 -0.000034 -0.000053 -0.000017 -0.000004 0.000001 16 H -0.001935 0.000285 0.000030 0.000784 0.000104 -0.000009 7 8 9 10 11 12 1 C -0.087672 0.000472 -0.000256 -0.000069 0.000033 0.261007 2 C 0.273162 -0.081292 -0.037904 0.002594 -0.001730 -0.089824 3 H 0.003724 -0.000040 -0.000053 0.000001 -0.000003 -0.043763 4 H -0.000824 0.001336 0.000276 -0.000013 0.000068 -0.045945 5 H -0.046795 0.001548 -0.000761 -0.000061 0.000053 -0.000423 6 H -0.051191 0.001642 0.002244 0.000057 0.002243 0.003902 7 C 5.311752 0.535380 0.397504 -0.051829 -0.054999 0.000307 8 C 0.535380 5.204035 -0.041283 0.397170 0.399983 0.000254 9 H 0.397504 -0.041283 0.446931 -0.001940 0.002212 0.002907 10 H -0.051829 0.397170 -0.001940 0.467464 -0.021804 0.000003 11 H -0.054999 0.399983 0.002212 -0.021804 0.471369 0.000001 12 C 0.000307 0.000254 0.002907 0.000003 0.000001 5.309009 13 C -0.012652 -0.000268 -0.000819 0.000006 -0.000010 0.526920 14 H -0.000044 -0.000001 0.000007 0.000000 0.000000 0.405497 15 H 0.000153 0.000003 0.000153 0.000000 0.000000 -0.049287 16 H -0.000822 0.000704 -0.002546 0.000042 -0.000008 -0.055150 13 14 15 16 1 C -0.087028 -0.036995 0.002379 -0.001935 2 C 0.001541 0.001772 -0.000034 0.000285 3 H 0.003208 -0.002791 -0.000053 0.000030 4 H -0.001538 0.001755 -0.000017 0.000784 5 H 0.000965 0.000107 -0.000004 0.000104 6 H -0.000087 -0.000034 0.000001 -0.000009 7 C -0.012652 -0.000044 0.000153 -0.000822 8 C -0.000268 -0.000001 0.000003 0.000704 9 H -0.000819 0.000007 0.000153 -0.002546 10 H 0.000006 0.000000 0.000000 0.000042 11 H -0.000010 0.000000 0.000000 -0.000008 12 C 0.526920 0.405497 -0.049287 -0.055150 13 C 5.239542 -0.043063 0.396221 0.400763 14 H -0.043063 0.450195 -0.002298 0.002146 15 H 0.396221 -0.002298 0.463788 -0.021068 16 H 0.400763 0.002146 -0.021068 0.461039 Mulliken charges: 1 1 C -0.452909 2 C -0.445987 3 H 0.215196 4 H 0.234424 5 H 0.222874 6 H 0.216566 7 C -0.215153 8 C -0.419643 9 H 0.233327 10 H 0.208379 11 H 0.202590 12 C -0.225415 13 C -0.423699 14 H 0.223747 15 H 0.210063 16 H 0.215642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003290 2 C -0.006547 7 C 0.018174 8 C -0.008674 12 C -0.001668 13 C 0.002006 Electronic spatial extent (au): = 702.8265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1816 Y= -0.3311 Z= 0.0572 Tot= 0.3820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8253 YY= -36.5103 ZZ= -41.1527 XY= 0.5421 XZ= -2.3873 YZ= 0.4537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0041 YY= 2.3191 ZZ= -2.3233 XY= 0.5421 XZ= -2.3873 YZ= 0.4537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3437 YYY= 2.2494 ZZZ= 0.1375 XYY= -0.1099 XXY= -0.2853 XXZ= -1.0297 XZZ= 0.3543 YZZ= -1.9590 YYZ= 0.4900 XYZ= -0.2273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.8001 YYYY= -242.0979 ZZZZ= -85.4998 XXXY= 3.1032 XXXZ= -28.5005 YYYX= 0.8732 YYYZ= 1.6400 ZZZX= -2.0432 ZZZY= 0.1786 XXYY= -134.1333 XXZZ= -130.1810 YYZZ= -58.5846 XXYZ= 2.4296 YYXZ= -3.4083 ZZXY= 0.4258 N-N= 2.216993385760D+02 E-N=-9.816589574563D+02 KE= 2.313190379721D+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 -0.004314931 0.000546852 -0.001174234 2 6 0.000492628 0.001282208 0.000584032 3 1 -0.001074335 -0.000195889 -0.000573431 4 1 0.000474126 0.000938160 0.000540795 5 1 -0.000630883 -0.000126696 0.000478377 6 1 -0.000025413 0.000034236 0.000111931 7 6 -0.002821053 -0.000608818 0.003232536 8 6 -0.000443358 0.001134514 -0.000209997 9 1 -0.003279738 0.004221000 0.002128266 10 1 -0.000127329 -0.000025409 0.000280477 11 1 -0.000159509 -0.000094320 -0.000462953 12 6 0.003392313 -0.001726608 -0.000221409 13 6 0.002023526 -0.003760521 -0.002309531 14 1 0.000048413 -0.001138601 0.000574227 15 1 0.000502225 0.000196753 0.000838624 16 1 0.005943319 -0.000676861 -0.003817711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943319 RMS 0.001887131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025963817 RMS 0.006229305 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27211 0.31363 0.31363 Eigenvalues --- 0.35370 0.35371 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62834 0.62834 RFO step: Lambda=-1.87308551D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.26331954 RMS(Int)= 0.01732452 Iteration 2 RMS(Cart)= 0.03100487 RMS(Int)= 0.00135966 Iteration 3 RMS(Cart)= 0.00068226 RMS(Int)= 0.00132135 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00132135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93896 0.00931 0.00000 0.03200 0.03200 2.97096 R2 2.04964 -0.00080 0.00000 -0.00213 -0.00213 2.04751 R3 2.05078 -0.00068 0.00000 -0.00183 -0.00183 2.04895 R4 2.85325 0.01214 0.00000 0.03652 0.03652 2.88977 R5 2.05077 0.00021 0.00000 0.00058 0.00058 2.05135 R6 2.04964 0.00003 0.00000 0.00008 0.00008 2.04971 R7 2.85326 -0.00016 0.00000 -0.00047 -0.00047 2.85279 R8 2.48766 0.00088 0.00000 0.00136 0.00136 2.48902 R9 2.03274 -0.00441 0.00000 -0.01148 -0.01148 2.02126 R10 2.02849 0.00006 0.00000 0.00015 0.00015 2.02864 R11 2.03104 0.00011 0.00000 0.00028 0.00028 2.03132 R12 2.48766 0.00264 0.00000 0.00409 0.00409 2.49175 R13 2.03274 -0.00001 0.00000 -0.00004 -0.00004 2.03270 R14 2.02849 0.00028 0.00000 0.00073 0.00073 2.02923 R15 2.03103 -0.00416 0.00000 -0.01080 -0.01080 2.02023 A1 1.89847 -0.01214 0.00000 -0.08305 -0.08037 1.81810 A2 1.89031 -0.00272 0.00000 0.02710 0.02222 1.91253 A3 1.96158 0.02596 0.00000 0.11761 0.11537 2.07695 A4 1.88406 0.00285 0.00000 -0.01878 -0.01896 1.86510 A5 1.91020 -0.00799 0.00000 -0.05482 -0.05158 1.85862 A6 1.91750 -0.00673 0.00000 0.00694 0.00082 1.91832 A7 1.89033 -0.00405 0.00000 0.00177 0.00020 1.89053 A8 1.89846 -0.00739 0.00000 -0.04064 -0.03962 1.85884 A9 1.96156 0.02140 0.00000 0.09613 0.09567 2.05724 A10 1.88405 0.00259 0.00000 -0.01161 -0.01230 1.87176 A11 1.91752 -0.00601 0.00000 -0.00960 -0.01176 1.90576 A12 1.91020 -0.00714 0.00000 -0.03978 -0.03882 1.87138 A13 2.17162 -0.00141 0.00000 -0.00583 -0.00605 2.16556 A14 2.02525 0.00107 0.00000 0.00508 0.00486 2.03010 A15 2.08629 0.00035 0.00000 0.00107 0.00084 2.08713 A16 2.12699 -0.00024 0.00000 -0.00134 -0.00134 2.12566 A17 2.12665 0.00043 0.00000 0.00241 0.00241 2.12906 A18 2.02953 -0.00019 0.00000 -0.00107 -0.00107 2.02846 A19 2.17164 0.01574 0.00000 0.06581 0.06512 2.23676 A20 2.02522 -0.00670 0.00000 -0.02657 -0.02727 1.99795 A21 2.08629 -0.00906 0.00000 -0.03981 -0.04048 2.04581 A22 2.12699 -0.00246 0.00000 -0.01371 -0.01455 2.11244 A23 2.12666 0.00349 0.00000 0.01957 0.01873 2.14538 A24 2.02953 -0.00101 0.00000 -0.00561 -0.00646 2.02308 D1 -1.10716 0.00046 0.00000 -0.00444 -0.00339 -1.11055 D2 0.93634 -0.00271 0.00000 -0.03944 -0.03848 0.89786 D3 3.05437 -0.00292 0.00000 -0.05524 -0.05517 2.99920 D4 3.13253 0.00520 0.00000 0.04825 0.04978 -3.10088 D5 -1.10716 0.00202 0.00000 0.01325 0.01469 -1.09247 D6 1.01087 0.00181 0.00000 -0.00255 -0.00200 1.00887 D7 1.01089 -0.00113 0.00000 -0.05451 -0.05603 0.95487 D8 3.05439 -0.00430 0.00000 -0.08951 -0.09112 2.96328 D9 -1.11076 -0.00452 0.00000 -0.10532 -0.10780 -1.21857 D10 1.14476 0.00993 0.00000 0.26997 0.27101 1.41577 D11 -2.00621 0.00737 0.00000 0.19832 0.19912 -1.80709 D12 -3.02710 0.00614 0.00000 0.20434 0.20397 -2.82313 D13 0.10512 0.00358 0.00000 0.13269 0.13208 0.23720 D14 -0.96129 0.00080 0.00000 0.15263 0.15232 -0.80896 D15 2.17092 -0.00176 0.00000 0.08098 0.08043 2.25136 D16 -1.90933 0.00223 0.00000 0.05424 0.05461 -1.85473 D17 1.22283 0.00364 0.00000 0.09388 0.09428 1.31711 D18 2.26778 -0.00269 0.00000 -0.00522 -0.00518 2.26260 D19 -0.88324 -0.00127 0.00000 0.03442 0.03449 -0.84874 D20 0.20197 0.00203 0.00000 0.03858 0.03812 0.24009 D21 -2.94905 0.00344 0.00000 0.07822 0.07779 -2.87126 D22 3.12780 0.00099 0.00000 0.02562 0.02559 -3.12979 D23 -0.01764 0.00106 0.00000 0.02693 0.02690 0.00926 D24 -0.00406 -0.00047 0.00000 -0.01534 -0.01532 -0.01937 D25 3.13369 -0.00041 0.00000 -0.01403 -0.01401 3.11968 D26 3.12786 -0.00077 0.00000 -0.02617 -0.02594 3.10192 D27 -0.01757 0.00327 0.00000 0.05338 0.05356 0.03599 D28 -0.00404 0.00186 0.00000 0.04773 0.04755 0.04351 D29 3.13371 0.00589 0.00000 0.12728 0.12705 -3.02242 Item Value Threshold Converged? Maximum Force 0.025964 0.000450 NO RMS Force 0.006229 0.000300 NO Maximum Displacement 0.976879 0.001800 NO RMS Displacement 0.282144 0.001200 NO Predicted change in Energy=-1.252848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554369 0.606261 -0.492461 2 6 0 -0.671373 0.701834 0.487397 3 1 0 1.078281 1.544529 -0.354151 4 1 0 0.200176 0.591892 -1.517134 5 1 0 -0.292660 0.756656 1.503242 6 1 0 -1.162122 1.645706 0.275824 7 6 0 -1.724276 -0.377081 0.407841 8 6 0 -2.919728 -0.204353 -0.117418 9 1 0 -1.467257 -1.322956 0.835993 10 1 0 -3.644915 -0.995400 -0.145242 11 1 0 -3.225628 0.735505 -0.539981 12 6 0 1.586584 -0.502321 -0.282635 13 6 0 1.514692 -1.764134 -0.658531 14 1 0 2.506714 -0.174959 0.168187 15 1 0 2.328816 -2.441673 -0.481795 16 1 0 0.688627 -2.160040 -1.209680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572164 0.000000 3 H 1.083495 2.116513 0.000000 4 H 1.084257 2.188568 1.741010 0.000000 5 H 2.173226 1.085528 2.439289 3.064753 0.000000 6 H 2.148732 1.084662 2.329488 2.486178 1.747264 7 C 2.640025 1.509633 3.482462 2.889283 2.129505 8 C 3.587074 2.498415 4.370207 3.510984 3.232888 9 H 3.094130 2.203344 4.014807 3.461818 2.479856 10 H 4.507757 3.481780 5.366887 4.380219 4.126115 11 H 3.782504 2.753336 4.383228 3.565331 3.574565 12 C 1.529199 2.672323 2.110233 2.154859 2.882002 13 C 2.562923 3.488987 3.351173 2.831256 3.780763 14 H 2.204181 3.312234 2.295625 2.957784 3.238328 15 H 3.526851 4.452202 4.179705 3.847798 4.587136 16 H 2.860918 3.594439 3.821988 2.811804 4.102437 6 7 8 9 10 6 H 0.000000 7 C 2.103595 0.000000 8 C 2.581963 1.317132 0.000000 9 H 3.036420 1.069604 2.066382 0.000000 10 H 3.649246 2.092146 1.073512 2.410873 0.000000 11 H 2.398345 2.095297 1.074926 3.036846 1.824186 12 C 3.532885 3.384411 4.519173 3.354209 5.256481 13 C 4.434564 3.681301 4.731786 3.364559 5.241752 14 H 4.097165 4.242589 5.434032 4.190025 6.214009 15 H 5.428379 4.634819 5.717130 4.171122 6.155521 16 H 4.485052 3.408434 4.247113 3.087608 4.611833 11 12 13 14 15 11 H 0.000000 12 C 4.975522 0.000000 13 C 5.360306 1.318575 0.000000 14 H 5.847237 1.075661 2.047694 0.000000 15 H 6.399194 2.086063 1.073821 2.364766 0.000000 16 H 4.914678 2.100898 1.069060 3.023988 1.816412 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 -0.676497 -0.954409 -0.433207 2 6 0 0.668440 -0.902739 0.379303 3 1 0 -0.958128 -2.000480 -0.413708 4 1 0 -0.484969 -0.699528 -1.469531 5 1 0 0.460778 -1.200923 1.402207 6 1 0 1.317271 -1.658273 -0.050439 7 6 0 1.438571 0.395654 0.387490 8 6 0 2.554740 0.595912 -0.282510 9 1 0 1.046069 1.175898 1.004915 10 1 0 3.078607 1.532038 -0.241787 11 1 0 2.993923 -0.167733 -0.898490 12 6 0 -1.884155 -0.170062 0.081392 13 6 0 -2.143476 1.114523 -0.064332 14 1 0 -2.636363 -0.772714 0.558925 15 1 0 -3.051511 1.542696 0.316761 16 1 0 -1.511418 1.775743 -0.617666 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7667812 1.8918453 1.6090558 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 215.3147533018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 -0.012675 -0.007537 -0.034893 Ang= -4.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722842. 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) = -231.683838244 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0020 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 -0.000575330 -0.001189533 -0.001128788 2 6 0.002578493 0.000303463 0.000530306 3 1 0.001152685 0.001466112 -0.003328733 4 1 -0.002948604 -0.002005089 0.001088968 5 1 0.000782169 -0.000362843 -0.000017720 6 1 0.002214298 0.001837531 0.000225608 7 6 0.004023570 -0.000552349 -0.003943421 8 6 0.000617630 -0.000175203 -0.000269105 9 1 0.002286072 -0.004619961 -0.000066271 10 1 0.000002844 0.000102822 0.000250799 11 1 0.000177099 -0.000024069 -0.000141105 12 6 -0.002501952 0.000840364 0.003000535 13 6 0.000039799 0.005437137 -0.003926608 14 1 -0.001863731 0.000222565 0.005844844 15 1 -0.000163181 0.000122411 0.000543377 16 1 -0.005821861 -0.001403358 0.001337311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005844844 RMS 0.002251991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021571531 RMS 0.005134336 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 3.59D-04 DEPred=-1.25D-02 R=-2.86D-02 Trust test=-2.86D-02 RLast= 5.68D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00633 0.00741 0.01697 0.01772 Eigenvalues --- 0.03193 0.03194 0.03199 0.03240 0.03515 Eigenvalues --- 0.04169 0.05355 0.05536 0.10125 0.10264 Eigenvalues --- 0.13317 0.13533 0.15972 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16014 0.21984 0.22015 Eigenvalues --- 0.22087 0.26274 0.30212 0.31356 0.34648 Eigenvalues --- 0.35369 0.35372 0.35441 0.35521 0.36519 Eigenvalues --- 0.36581 0.36633 0.36799 0.36800 0.38286 Eigenvalues --- 0.62833 0.62927 RFO step: Lambda=-1.61179856D-03 EMin= 2.32885350D-03 Quartic linear search produced a step of -0.59092. Iteration 1 RMS(Cart)= 0.17829649 RMS(Int)= 0.01204006 Iteration 2 RMS(Cart)= 0.02060743 RMS(Int)= 0.00058471 Iteration 3 RMS(Cart)= 0.00042523 RMS(Int)= 0.00054529 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00054529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97096 -0.01224 -0.01891 0.00200 -0.01691 2.95405 R2 2.04751 0.00140 0.00126 0.00025 0.00151 2.04901 R3 2.04895 -0.00004 0.00108 -0.00124 -0.00016 2.04879 R4 2.88977 -0.00981 -0.02158 0.01078 -0.01080 2.87897 R5 2.05135 0.00024 -0.00034 0.00066 0.00032 2.05167 R6 2.04971 0.00055 -0.00005 0.00070 0.00065 2.05037 R7 2.85279 -0.00097 0.00028 -0.00159 -0.00131 2.85148 R8 2.48902 -0.00067 -0.00080 0.00046 -0.00034 2.48868 R9 2.02126 0.00461 0.00679 -0.00229 0.00449 2.02575 R10 2.02864 -0.00008 -0.00009 0.00000 -0.00009 2.02856 R11 2.03132 -0.00002 -0.00017 0.00017 0.00000 2.03132 R12 2.49175 -0.00307 -0.00241 0.00070 -0.00171 2.49003 R13 2.03270 0.00092 0.00002 0.00102 0.00105 2.03375 R14 2.02923 -0.00011 -0.00043 0.00036 -0.00008 2.02915 R15 2.02023 0.00433 0.00638 -0.00218 0.00421 2.02444 A1 1.81810 0.00804 0.04749 -0.01755 0.02885 1.84695 A2 1.91253 0.00403 -0.01313 -0.00117 -0.01237 1.90016 A3 2.07695 -0.02157 -0.06818 0.02822 -0.03927 2.03768 A4 1.86510 -0.00258 0.01120 0.00001 0.01149 1.87658 A5 1.85862 0.00616 0.03048 -0.00525 0.02380 1.88242 A6 1.91832 0.00743 -0.00048 -0.00738 -0.00535 1.91297 A7 1.89053 0.00446 -0.00012 -0.00496 -0.00456 1.88597 A8 1.85884 0.00396 0.02341 -0.01277 0.01032 1.86916 A9 2.05724 -0.01845 -0.05654 0.02227 -0.03419 2.02305 A10 1.87176 -0.00225 0.00727 0.00121 0.00884 1.88059 A11 1.90576 0.00533 0.00695 -0.00952 -0.00181 1.90395 A12 1.87138 0.00793 0.02294 0.00243 0.02496 1.89634 A13 2.16556 -0.00004 0.00358 -0.00373 -0.00026 2.16531 A14 2.03010 -0.00037 -0.00287 0.00228 -0.00070 2.02940 A15 2.08713 0.00043 -0.00050 0.00190 0.00129 2.08843 A16 2.12566 0.00001 0.00079 -0.00080 -0.00001 2.12564 A17 2.12906 -0.00012 -0.00142 0.00117 -0.00026 2.12881 A18 2.02846 0.00011 0.00063 -0.00036 0.00027 2.02873 A19 2.23676 -0.01216 -0.03848 0.01961 -0.01947 2.21729 A20 1.99795 0.00480 0.01611 -0.00796 0.00756 2.00551 A21 2.04581 0.00747 0.02392 -0.00876 0.01456 2.06038 A22 2.11244 0.00061 0.00860 -0.00669 0.00179 2.11423 A23 2.14538 -0.00148 -0.01107 0.00840 -0.00279 2.14260 A24 2.02308 0.00110 0.00382 -0.00044 0.00326 2.02633 D1 -1.11055 -0.00077 0.00201 0.10093 0.10246 -1.00809 D2 0.89786 0.00077 0.02274 0.09350 0.11573 1.01358 D3 2.99920 0.00219 0.03260 0.10119 0.13370 3.13290 D4 -3.10088 -0.00361 -0.02941 0.11023 0.08023 -3.02065 D5 -1.09247 -0.00206 -0.00868 0.10281 0.09349 -0.99898 D6 1.00887 -0.00064 0.00118 0.11050 0.11146 1.12033 D7 0.95487 0.00066 0.03311 0.09728 0.13111 1.08598 D8 2.96328 0.00221 0.05384 0.08985 0.14437 3.10765 D9 -1.21857 0.00363 0.06370 0.09754 0.16235 -1.05622 D10 1.41577 -0.00311 -0.16015 -0.11130 -0.27182 1.14395 D11 -1.80709 -0.00088 -0.11766 -0.06772 -0.18575 -1.99285 D12 -2.82313 -0.00120 -0.12053 -0.12076 -0.24106 -3.06419 D13 0.23720 0.00104 -0.07805 -0.07718 -0.15500 0.08219 D14 -0.80896 0.00282 -0.09001 -0.12727 -0.21714 -1.02610 D15 2.25136 0.00505 -0.04753 -0.08369 -0.13107 2.12029 D16 -1.85473 -0.00095 -0.03227 -0.05202 -0.08437 -1.93910 D17 1.31711 -0.00186 -0.05571 -0.06955 -0.12535 1.19176 D18 2.26260 0.00263 0.00306 -0.05422 -0.05122 2.21138 D19 -0.84874 0.00172 -0.02038 -0.07176 -0.09220 -0.94094 D20 0.24009 -0.00173 -0.02253 -0.05207 -0.07445 0.16563 D21 -2.87126 -0.00264 -0.04597 -0.06960 -0.11543 -2.98669 D22 -3.12979 -0.00024 -0.01512 -0.00456 -0.01969 3.13371 D23 0.00926 -0.00029 -0.01590 -0.00473 -0.02063 -0.01137 D24 -0.01937 0.00068 0.00905 0.01351 0.02256 0.00319 D25 3.11968 0.00063 0.00828 0.01334 0.02162 3.14130 D26 3.10192 0.00149 0.01533 0.03118 0.04651 -3.13476 D27 0.03599 -0.00242 -0.03165 0.01018 -0.02147 0.01452 D28 0.04351 -0.00066 -0.02810 -0.01350 -0.04160 0.00191 D29 -3.02242 -0.00457 -0.07508 -0.03450 -0.10958 -3.13200 Item Value Threshold Converged? Maximum Force 0.021572 0.000450 NO RMS Force 0.005134 0.000300 NO Maximum Displacement 0.666269 0.001800 NO RMS Displacement 0.191135 0.001200 NO Predicted change in Energy=-1.512008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604802 0.712690 -0.475574 2 6 0 -0.641441 0.745064 0.467547 3 1 0 1.164300 1.615455 -0.257254 4 1 0 0.268039 0.778109 -1.504038 5 1 0 -0.286778 0.803631 1.492006 6 1 0 -1.181214 1.661144 0.251488 7 6 0 -1.594508 -0.417929 0.341032 8 6 0 -2.812247 -0.323467 -0.151463 9 1 0 -1.228219 -1.369752 0.671202 10 1 0 -3.457837 -1.177393 -0.231180 11 1 0 -3.217068 0.611882 -0.493091 12 6 0 1.550595 -0.471713 -0.321734 13 6 0 1.285752 -1.737209 -0.575951 14 1 0 2.533639 -0.222901 0.038759 15 1 0 2.026433 -2.500247 -0.427061 16 1 0 0.336053 -2.067896 -0.945233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563216 0.000000 3 H 1.084292 2.131576 0.000000 4 H 1.084171 2.171496 1.748973 0.000000 5 H 2.162072 1.085695 2.413420 3.047090 0.000000 6 H 2.148961 1.085007 2.400487 2.441712 1.753349 7 C 2.604248 1.508939 3.479026 2.881644 2.127701 8 C 3.585371 2.497465 4.425329 3.539928 3.217038 9 H 3.001937 2.204139 3.936704 3.403493 2.506716 10 H 4.487446 3.480825 5.400447 4.396169 4.116970 11 H 3.823239 2.752166 4.501018 3.632577 3.544570 12 C 1.523483 2.628408 2.123594 2.145891 2.879600 13 C 2.544754 3.311289 3.369967 2.867736 3.633891 14 H 2.204605 3.346931 2.311334 2.918079 3.334734 15 H 3.513737 4.295336 4.208457 3.872912 4.466472 16 H 2.832748 3.296086 3.837497 2.901143 3.817555 6 7 8 9 10 6 H 0.000000 7 C 2.121645 0.000000 8 C 2.600254 1.316952 0.000000 9 H 3.060180 1.071982 2.068970 0.000000 10 H 3.670596 2.091938 1.073467 2.412984 0.000000 11 H 2.408330 2.094988 1.074926 3.039403 1.824300 12 C 3.512896 3.214627 4.368679 3.084511 5.058713 13 C 4.280115 3.298069 4.355738 2.830277 4.788935 14 H 4.170733 4.143791 5.350214 3.983319 6.073031 15 H 5.297792 4.247026 5.312923 3.616208 5.644956 16 H 4.199997 2.846741 3.685769 2.355253 3.961877 11 12 13 14 15 11 H 0.000000 12 C 4.892254 0.000000 13 C 5.079418 1.317668 0.000000 14 H 5.835268 1.076214 2.056263 0.000000 15 H 6.097869 2.086256 1.073780 2.379191 0.000000 16 H 4.473288 2.100396 1.071285 3.033419 1.820114 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 -0.737642 -1.044987 -0.401979 2 6 0 0.605084 -0.960872 0.394047 3 1 0 -1.096965 -2.059363 -0.269252 4 1 0 -0.528980 -0.908071 -1.457035 5 1 0 0.400256 -1.221267 1.427958 6 1 0 1.265489 -1.719190 -0.013456 7 6 0 1.314503 0.370227 0.351665 8 6 0 2.456708 0.577861 -0.270123 9 1 0 0.831733 1.181657 0.859269 10 1 0 2.926383 1.543042 -0.282806 11 1 0 2.972723 -0.208618 -0.790359 12 6 0 -1.849517 -0.095746 0.026595 13 6 0 -1.846211 1.219329 -0.055970 14 1 0 -2.719128 -0.574558 0.442230 15 1 0 -2.684376 1.799001 0.282355 16 1 0 -1.024677 1.772492 -0.464314 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2872458 2.1438853 1.7347984 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 218.4800667352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.001528 -0.004383 -0.014503 Ang= -1.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.010945 0.003451 0.020438 Ang= 2.69 deg. Keep R1 ints in memory in canonical form, NReq=4723217. 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) = -231.685821038 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0019 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 -0.001809308 -0.002199579 -0.001683955 2 6 0.002601352 -0.000641500 0.002125581 3 1 0.000290820 0.000498761 -0.002967054 4 1 -0.001284749 -0.000398937 0.000023667 5 1 0.000160537 0.000152495 0.000289936 6 1 0.000631017 0.000519107 0.001116116 7 6 0.001603240 0.000609840 -0.004927698 8 6 -0.000138701 -0.000086696 0.000175380 9 1 0.000587778 -0.000785409 0.001436844 10 1 -0.000184293 0.000061429 0.000321682 11 1 0.000127005 -0.000120406 -0.000106885 12 6 -0.001628949 0.000562975 0.006718816 13 6 0.000041681 0.001405507 -0.001560736 14 1 -0.000133856 0.000084751 0.000635663 15 1 0.000191496 0.000160882 -0.000236234 16 1 -0.001055070 0.000176779 -0.001361123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006718816 RMS 0.001595569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006722531 RMS 0.001662509 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 DE= -1.62D-03 DEPred=-1.51D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.5227D-01 1.0173D+00 Trust test= 1.07D+00 RLast= 3.39D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00630 0.00666 0.01697 0.01773 Eigenvalues --- 0.03191 0.03194 0.03200 0.03276 0.03748 Eigenvalues --- 0.04381 0.05386 0.05703 0.09795 0.09902 Eigenvalues --- 0.13116 0.13293 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16037 0.21997 0.22008 Eigenvalues --- 0.22066 0.26546 0.30678 0.31339 0.35361 Eigenvalues --- 0.35369 0.35437 0.35442 0.36139 0.36520 Eigenvalues --- 0.36586 0.36633 0.36799 0.36800 0.51388 Eigenvalues --- 0.62831 0.63212 RFO step: Lambda=-3.81773907D-03 EMin= 2.28497423D-03 Quartic linear search produced a step of -0.32103. Iteration 1 RMS(Cart)= 0.08279584 RMS(Int)= 0.00709896 Iteration 2 RMS(Cart)= 0.01373142 RMS(Int)= 0.00011583 Iteration 3 RMS(Cart)= 0.00010168 RMS(Int)= 0.00009479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95405 -0.00404 -0.00484 -0.01436 -0.01920 2.93485 R2 2.04901 -0.00003 0.00020 0.00020 0.00040 2.04942 R3 2.04879 0.00035 0.00064 0.00085 0.00149 2.05027 R4 2.87897 -0.00304 -0.00826 -0.01048 -0.01873 2.86023 R5 2.05167 0.00033 -0.00029 0.00068 0.00039 2.05206 R6 2.05037 -0.00010 -0.00023 -0.00016 -0.00039 2.04998 R7 2.85148 -0.00075 0.00057 -0.00183 -0.00126 2.85022 R8 2.48868 0.00002 -0.00033 -0.00010 -0.00042 2.48826 R9 2.02575 0.00134 0.00224 0.00386 0.00610 2.03186 R10 2.02856 0.00004 -0.00002 0.00006 0.00004 2.02860 R11 2.03132 -0.00012 -0.00009 -0.00026 -0.00035 2.03097 R12 2.49003 -0.00090 -0.00076 -0.00149 -0.00226 2.48778 R13 2.03375 0.00011 -0.00032 0.00031 -0.00001 2.03374 R14 2.02915 -0.00001 -0.00021 -0.00009 -0.00030 2.02885 R15 2.02444 0.00135 0.00212 0.00380 0.00592 2.03035 A1 1.84695 0.00247 0.01654 0.01572 0.03233 1.87928 A2 1.90016 0.00170 -0.00316 0.00320 0.00007 1.90022 A3 2.03768 -0.00672 -0.02443 -0.03266 -0.05698 1.98070 A4 1.87658 -0.00141 0.00240 -0.00339 -0.00115 1.87543 A5 1.88242 0.00171 0.00892 0.00975 0.01879 1.90121 A6 1.91297 0.00249 0.00145 0.00929 0.01070 1.92367 A7 1.88597 0.00166 0.00140 0.00538 0.00680 1.89277 A8 1.86916 0.00152 0.00941 0.00679 0.01627 1.88543 A9 2.02305 -0.00580 -0.01974 -0.02813 -0.04783 1.97522 A10 1.88059 -0.00111 0.00111 -0.00201 -0.00100 1.87959 A11 1.90395 0.00190 0.00436 0.00824 0.01255 1.91650 A12 1.89634 0.00202 0.00445 0.01096 0.01538 1.91172 A13 2.16531 0.00065 0.00203 0.00260 0.00452 2.16982 A14 2.02940 -0.00087 -0.00134 -0.00384 -0.00529 2.02412 A15 2.08843 0.00022 -0.00069 0.00149 0.00069 2.08912 A16 2.12564 0.00007 0.00043 0.00042 0.00085 2.12649 A17 2.12881 -0.00006 -0.00069 -0.00047 -0.00116 2.12764 A18 2.02873 -0.00001 0.00026 0.00004 0.00030 2.02903 A19 2.21729 -0.00377 -0.01466 -0.01827 -0.03330 2.18399 A20 2.00551 0.00173 0.00633 0.00794 0.01390 2.01942 A21 2.06038 0.00204 0.00832 0.01052 0.01846 2.07884 A22 2.11423 0.00012 0.00410 0.00146 0.00551 2.11975 A23 2.14260 -0.00057 -0.00512 -0.00413 -0.00929 2.13331 A24 2.02633 0.00045 0.00103 0.00254 0.00352 2.02986 D1 -1.00809 -0.00026 -0.03180 -0.11643 -0.14817 -1.15626 D2 1.01358 0.00005 -0.02480 -0.11260 -0.13734 0.87624 D3 3.13290 0.00000 -0.02521 -0.11180 -0.13695 2.99595 D4 -3.02065 -0.00070 -0.04174 -0.12208 -0.16382 3.09871 D5 -0.99898 -0.00039 -0.03473 -0.11825 -0.15300 -1.15198 D6 1.12033 -0.00044 -0.03514 -0.11745 -0.15260 0.96774 D7 1.08598 -0.00038 -0.02411 -0.11242 -0.13658 0.94940 D8 3.10765 -0.00007 -0.01710 -0.10860 -0.12575 2.98190 D9 -1.05622 -0.00012 -0.01751 -0.10779 -0.12535 -1.18157 D10 1.14395 0.00168 0.00026 0.20703 0.20723 1.35118 D11 -1.99285 0.00064 -0.00429 0.15938 0.15511 -1.83774 D12 -3.06419 0.00181 0.01191 0.21360 0.22543 -2.83877 D13 0.08219 0.00078 0.00736 0.16595 0.17330 0.25550 D14 -1.02610 0.00245 0.02081 0.22006 0.24090 -0.78520 D15 2.12029 0.00141 0.01626 0.17242 0.18878 2.30906 D16 -1.93910 -0.00011 0.00955 0.03575 0.04534 -1.89376 D17 1.19176 0.00051 0.00997 0.06311 0.07309 1.26485 D18 2.21138 0.00034 0.01811 0.04221 0.06039 2.27177 D19 -0.94094 0.00097 0.01852 0.06958 0.08814 -0.85281 D20 0.16563 -0.00053 0.01166 0.03385 0.04546 0.21109 D21 -2.98669 0.00010 0.01208 0.06122 0.07321 -2.91349 D22 3.13371 0.00064 -0.00190 0.02055 0.01868 -3.13080 D23 -0.01137 0.00046 -0.00201 0.01683 0.01484 0.00348 D24 0.00319 0.00000 -0.00233 -0.00765 -0.01001 -0.00681 D25 3.14130 -0.00018 -0.00244 -0.01137 -0.01384 3.12746 D26 -3.13476 -0.00080 -0.00660 -0.03040 -0.03705 3.11138 D27 0.01452 0.00029 -0.01030 -0.00818 -0.01853 -0.00401 D28 0.00191 0.00027 -0.00191 0.01855 0.01669 0.01860 D29 -3.13200 0.00135 -0.00561 0.04077 0.03521 -3.09679 Item Value Threshold Converged? Maximum Force 0.006723 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.305876 0.001800 NO RMS Displacement 0.086744 0.001200 NO Predicted change in Energy=-2.189728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569004 0.688799 -0.506174 2 6 0 -0.617075 0.741321 0.495044 3 1 0 1.114951 1.621811 -0.419117 4 1 0 0.174307 0.635658 -1.515394 5 1 0 -0.215112 0.750218 1.503772 6 1 0 -1.144397 1.676899 0.342018 7 6 0 -1.577873 -0.410655 0.337880 8 6 0 -2.791793 -0.302240 -0.160536 9 1 0 -1.225232 -1.367726 0.678085 10 1 0 -3.446837 -1.148473 -0.245274 11 1 0 -3.184836 0.639010 -0.499114 12 6 0 1.519813 -0.461776 -0.255103 13 6 0 1.296560 -1.715627 -0.588448 14 1 0 2.461728 -0.199328 0.194495 15 1 0 2.025850 -2.482145 -0.406099 16 1 0 0.391244 -2.026276 -1.076581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553055 0.000000 3 H 1.084504 2.147293 0.000000 4 H 1.084958 2.163171 1.749038 0.000000 5 H 2.158355 1.085903 2.495245 3.046331 0.000000 6 H 2.152095 1.084800 2.384746 2.504624 1.752707 7 C 2.555447 1.508270 3.457638 2.756724 2.136363 8 C 3.520878 2.499640 4.362509 3.393087 3.242973 9 H 2.975071 2.202597 3.951915 3.283840 2.487526 10 H 4.423869 3.482376 5.339907 4.231904 4.136210 11 H 3.754177 2.755397 4.411402 3.509512 3.583739 12 C 1.513571 2.564460 2.128884 2.145479 2.751825 13 C 2.513438 3.297354 3.346662 2.765361 3.569724 14 H 2.205019 3.233293 2.346673 2.975435 3.127510 15 H 3.491031 4.264720 4.203850 3.792023 4.372378 16 H 2.780034 3.338608 3.776843 2.706567 3.838594 6 7 8 9 10 6 H 0.000000 7 C 2.132088 0.000000 8 C 2.623636 1.316728 0.000000 9 H 3.064182 1.075212 2.071873 0.000000 10 H 3.691730 2.092241 1.073487 2.415822 0.000000 11 H 2.438874 2.093964 1.074742 3.041848 1.824329 12 C 3.468213 3.154347 4.315593 3.037574 5.013907 13 C 4.281737 3.289894 4.346883 2.843338 4.789493 14 H 4.067693 4.047666 5.266509 3.897779 6.000451 15 H 5.282782 4.222723 5.293577 3.603736 5.635144 16 H 4.252542 2.913478 3.734054 2.474982 4.023988 11 12 13 14 15 11 H 0.000000 12 C 4.837871 0.000000 13 C 5.063122 1.316474 0.000000 14 H 5.750443 1.076206 2.066344 0.000000 15 H 6.074661 2.088244 1.073622 2.400407 0.000000 16 H 4.497284 2.096700 1.074417 3.039782 1.824636 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 -0.700187 -1.004947 -0.457377 2 6 0 0.589201 -0.963675 0.407351 3 1 0 -1.049037 -2.031572 -0.479576 4 1 0 -0.449460 -0.724368 -1.474995 5 1 0 0.323139 -1.202821 1.432635 6 1 0 1.257676 -1.739977 0.050576 7 6 0 1.293354 0.369283 0.359686 8 6 0 2.435598 0.583813 -0.259207 9 1 0 0.814254 1.174084 0.887738 10 1 0 2.907165 1.548177 -0.259421 11 1 0 2.951360 -0.197733 -0.786696 12 6 0 -1.809280 -0.120757 0.070846 13 6 0 -1.864763 1.187538 -0.064764 14 1 0 -2.623684 -0.632012 0.554151 15 1 0 -2.695245 1.754950 0.310745 16 1 0 -1.099709 1.743741 -0.574373 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3679333 2.1740446 1.7763956 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 219.6729575929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007838 0.002044 -0.004247 Ang= -1.05 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=4723271. 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) = -231.688374251 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990011 0.000297115 -0.001709724 2 6 0.000613825 0.001784540 0.000636249 3 1 0.000295697 -0.000067439 -0.001019225 4 1 -0.000545527 -0.000472972 0.001032287 5 1 -0.000600556 -0.000124580 0.000114151 6 1 -0.000798423 -0.000284139 0.000416680 7 6 -0.000981709 -0.000460069 0.002730775 8 6 0.000124587 0.000167395 -0.000127977 9 1 0.000138750 0.000815648 -0.000806356 10 1 0.000184809 -0.000101845 -0.000410731 11 1 -0.000133663 0.000076439 0.000033472 12 6 0.002558385 0.000378124 -0.002500380 13 6 0.001222015 -0.001016551 -0.002046218 14 1 -0.001249563 -0.000983548 0.002853221 15 1 -0.000484428 -0.000368138 0.000963283 16 1 0.000645811 0.000360020 -0.000159506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853221 RMS 0.001064734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839850 RMS 0.000870070 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -2.55D-03 DEPred=-2.19D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 4.2426D-01 2.0469D+00 Trust test= 1.17D+00 RLast= 6.82D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00302 0.00630 0.01703 0.02328 Eigenvalues --- 0.03175 0.03195 0.03247 0.03601 0.04040 Eigenvalues --- 0.04691 0.05425 0.06004 0.09418 0.09553 Eigenvalues --- 0.12881 0.12960 0.15911 0.15998 0.16000 Eigenvalues --- 0.16001 0.16023 0.16140 0.21947 0.21998 Eigenvalues --- 0.22034 0.27395 0.30776 0.31288 0.35353 Eigenvalues --- 0.35407 0.35440 0.35464 0.36186 0.36522 Eigenvalues --- 0.36588 0.36634 0.36798 0.36800 0.52682 Eigenvalues --- 0.62832 0.63351 RFO step: Lambda=-2.72493608D-03 EMin= 2.05907300D-03 Quartic linear search produced a step of 0.45252. Iteration 1 RMS(Cart)= 0.08956165 RMS(Int)= 0.03591510 Iteration 2 RMS(Cart)= 0.05932103 RMS(Int)= 0.00213199 Iteration 3 RMS(Cart)= 0.00278091 RMS(Int)= 0.00017570 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00017567 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93485 0.00284 -0.00869 0.00381 -0.00488 2.92997 R2 2.04942 0.00001 0.00018 0.00035 0.00053 2.04994 R3 2.05027 -0.00074 0.00067 -0.00236 -0.00169 2.04858 R4 2.86023 0.00278 -0.00848 0.00394 -0.00454 2.85570 R5 2.05206 -0.00012 0.00018 -0.00010 0.00008 2.05214 R6 2.04998 0.00008 -0.00018 0.00028 0.00010 2.05008 R7 2.85022 -0.00010 -0.00057 -0.00153 -0.00211 2.84811 R8 2.48826 0.00004 -0.00019 -0.00005 -0.00024 2.48802 R9 2.03186 -0.00094 0.00276 -0.00056 0.00220 2.03406 R10 2.02860 0.00000 0.00002 0.00002 0.00004 2.02863 R11 2.03097 0.00011 -0.00016 0.00024 0.00009 2.03105 R12 2.48778 0.00106 -0.00102 0.00123 0.00020 2.48798 R13 2.03374 -0.00014 -0.00001 -0.00031 -0.00032 2.03342 R14 2.02885 0.00010 -0.00013 0.00028 0.00014 2.02900 R15 2.03035 -0.00058 0.00268 0.00074 0.00342 2.03377 A1 1.87928 -0.00098 0.01463 0.00401 0.01886 1.89814 A2 1.90022 0.00024 0.00003 0.00656 0.00623 1.90645 A3 1.98070 0.00132 -0.02578 -0.01900 -0.04478 1.93592 A4 1.87543 0.00016 -0.00052 0.00013 -0.00070 1.87473 A5 1.90121 -0.00038 0.00850 0.00412 0.01301 1.91422 A6 1.92367 -0.00043 0.00484 0.00504 0.00937 1.93304 A7 1.89277 0.00003 0.00308 0.00396 0.00668 1.89945 A8 1.88543 0.00048 0.00736 0.01790 0.02535 1.91077 A9 1.97522 0.00103 -0.02164 -0.01642 -0.03804 1.93719 A10 1.87959 -0.00002 -0.00045 -0.00150 -0.00223 1.87736 A11 1.91650 -0.00069 0.00568 -0.00562 -0.00019 1.91631 A12 1.91172 -0.00086 0.00696 0.00264 0.00993 1.92165 A13 2.16982 -0.00008 0.00204 0.00136 0.00324 2.17306 A14 2.02412 -0.00020 -0.00239 -0.00425 -0.00680 2.01732 A15 2.08912 0.00029 0.00031 0.00348 0.00364 2.09276 A16 2.12649 -0.00009 0.00038 -0.00040 -0.00003 2.12646 A17 2.12764 0.00012 -0.00053 0.00059 0.00006 2.12770 A18 2.02903 -0.00003 0.00013 -0.00013 -0.00001 2.02902 A19 2.18399 0.00097 -0.01507 -0.00876 -0.02424 2.15975 A20 2.01942 0.00011 0.00629 0.00905 0.01493 2.03435 A21 2.07884 -0.00104 0.00835 0.00229 0.01024 2.08908 A22 2.11975 0.00031 0.00250 0.00466 0.00709 2.12683 A23 2.13331 -0.00027 -0.00420 -0.00600 -0.01027 2.12303 A24 2.02986 -0.00002 0.00159 0.00192 0.00344 2.03330 D1 -1.15626 -0.00005 -0.06705 0.02217 -0.04475 -1.20100 D2 0.87624 0.00020 -0.06215 0.03207 -0.02977 0.84647 D3 2.99595 0.00012 -0.06197 0.03738 -0.02456 2.97140 D4 3.09871 0.00016 -0.07413 0.01643 -0.05767 3.04104 D5 -1.15198 0.00042 -0.06923 0.02632 -0.04270 -1.19467 D6 0.96774 0.00033 -0.06905 0.03163 -0.03748 0.93026 D7 0.94940 -0.00038 -0.06180 0.01821 -0.04385 0.90555 D8 2.98190 -0.00012 -0.05690 0.02810 -0.02887 2.95303 D9 -1.18157 -0.00021 -0.05672 0.03341 -0.02366 -1.20523 D10 1.35118 0.00175 0.09377 0.19438 0.28818 1.63936 D11 -1.83774 0.00265 0.07019 0.25911 0.32939 -1.50835 D12 -2.83877 0.00110 0.10201 0.19006 0.29195 -2.54682 D13 0.25550 0.00200 0.07842 0.25480 0.33316 0.58866 D14 -0.78520 0.00082 0.10901 0.19560 0.30461 -0.48059 D15 2.30906 0.00172 0.08543 0.26033 0.34582 2.65488 D16 -1.89376 0.00008 0.02052 -0.00475 0.01582 -1.87794 D17 1.26485 -0.00049 0.03307 -0.04523 -0.01206 1.25279 D18 2.27177 -0.00016 0.02733 0.00541 0.03266 2.30443 D19 -0.85281 -0.00074 0.03988 -0.03506 0.00479 -0.84802 D20 0.21109 0.00077 0.02057 0.00901 0.02953 0.24062 D21 -2.91349 0.00020 0.03313 -0.03147 0.00165 -2.91183 D22 -3.13080 -0.00069 0.00845 -0.03483 -0.02641 3.12598 D23 0.00348 -0.00038 0.00672 -0.02394 -0.01726 -0.01378 D24 -0.00681 -0.00010 -0.00453 0.00700 0.00250 -0.00431 D25 3.12746 0.00022 -0.00626 0.01788 0.01165 3.13911 D26 3.11138 0.00145 -0.01676 0.06839 0.05158 -3.12023 D27 -0.00401 0.00089 -0.00838 0.04064 0.03221 0.02820 D28 0.01860 0.00049 0.00755 0.00147 0.00906 0.02767 D29 -3.09679 -0.00007 0.01593 -0.02628 -0.01030 -3.10709 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.606087 0.001800 NO RMS Displacement 0.137828 0.001200 NO Predicted change in Energy=-2.292402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542951 0.659653 -0.538749 2 6 0 -0.605990 0.783024 0.495021 3 1 0 1.104937 1.587468 -0.548003 4 1 0 0.120324 0.526452 -1.528112 5 1 0 -0.178110 0.813300 1.492659 6 1 0 -1.135672 1.716581 0.337494 7 6 0 -1.559584 -0.378773 0.383643 8 6 0 -2.775021 -0.300801 -0.116431 9 1 0 -1.184594 -1.323500 0.737843 10 1 0 -3.414083 -1.160380 -0.188128 11 1 0 -3.182513 0.626011 -0.477178 12 6 0 1.461725 -0.488297 -0.189899 13 6 0 1.334741 -1.702485 -0.682861 14 1 0 2.260318 -0.273297 0.498493 15 1 0 1.993815 -2.501164 -0.399030 16 1 0 0.567056 -1.944325 -1.397308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550473 0.000000 3 H 1.084783 2.159236 0.000000 4 H 1.084064 2.164816 1.748094 0.000000 5 H 2.161055 1.085947 2.531768 3.049001 0.000000 6 H 2.168565 1.084853 2.412696 2.544489 1.751356 7 C 2.519880 1.507156 3.440021 2.701173 2.135282 8 C 3.479909 2.500649 4.336575 3.325690 3.251821 9 H 2.923525 2.197997 3.920343 3.203075 2.479652 10 H 4.369620 3.482656 5.301105 4.139202 4.146321 11 H 3.726125 2.758313 4.394501 3.467436 3.597468 12 C 1.511169 2.522066 2.136432 2.149392 2.685929 13 C 2.495475 3.366244 3.300726 2.675335 3.653872 14 H 2.212604 3.054758 2.427449 3.053899 2.848682 15 H 3.480703 4.283014 4.186791 3.735138 4.391061 16 H 2.741971 3.520707 3.672083 2.514242 4.063456 6 7 8 9 10 6 H 0.000000 7 C 2.138304 0.000000 8 C 2.638815 1.316602 0.000000 9 H 3.066720 1.076376 2.074887 0.000000 10 H 3.707336 2.092127 1.073507 2.419639 0.000000 11 H 2.458168 2.093920 1.074787 3.044429 1.824381 12 C 3.447623 3.077215 4.241529 2.925965 4.921910 13 C 4.339825 3.356600 4.379007 2.917032 4.805202 14 H 3.939326 3.823084 5.072823 3.609382 5.784219 15 H 5.303351 4.212335 5.259588 3.575145 5.575621 16 H 4.394435 3.185175 3.938439 2.830649 4.233929 11 12 13 14 15 11 H 0.000000 12 C 4.784680 0.000000 13 C 5.086234 1.316582 0.000000 14 H 5.602241 1.076039 2.072406 0.000000 15 H 6.048116 2.092484 1.073698 2.416602 0.000000 16 H 4.638161 2.092435 1.076225 3.041962 1.828188 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 -0.665390 -0.965434 -0.510819 2 6 0 0.618699 -0.997835 0.357531 3 1 0 -1.016085 -1.982080 -0.652935 4 1 0 -0.424789 -0.565476 -1.489257 5 1 0 0.352633 -1.302030 1.365477 6 1 0 1.304325 -1.739661 -0.038093 7 6 0 1.282143 0.355029 0.391005 8 6 0 2.403419 0.651509 -0.232116 9 1 0 0.771743 1.108943 0.965192 10 1 0 2.831489 1.635088 -0.190348 11 1 0 2.940582 -0.076550 -0.812250 12 6 0 -1.745207 -0.142835 0.153228 13 6 0 -1.946601 1.134810 -0.092642 14 1 0 -2.375118 -0.655605 0.859018 15 1 0 -2.711240 1.695269 0.411381 16 1 0 -1.355912 1.670638 -0.815301 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3310152 2.1814263 1.7987399 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 220.0961956616 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.016695 -0.002851 -0.012674 Ang= -2.42 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=4723271. 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) = -231.690749690 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002731674 0.001763625 0.000323574 2 6 -0.001641253 0.001376247 0.000450482 3 1 0.000792530 0.000160899 0.000212905 4 1 -0.000488120 -0.001209657 0.001171171 5 1 -0.000043542 0.000322620 0.000053849 6 1 -0.000365904 -0.000558964 -0.000756252 7 6 -0.002206111 -0.001393371 0.003365582 8 6 0.000337286 0.000119073 -0.000187812 9 1 -0.000649868 0.001275603 -0.001348924 10 1 0.000038269 -0.000023063 -0.000009083 11 1 -0.000195577 0.000151451 0.000191355 12 6 0.001280837 -0.000783605 -0.005502361 13 6 0.001393293 -0.001233861 -0.000997726 14 1 -0.001944399 0.000116546 0.002148766 15 1 -0.000018745 -0.000089207 -0.000258960 16 1 0.000979629 0.000005663 0.001143433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502361 RMS 0.001372185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006048033 RMS 0.001609027 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.38D-03 DEPred=-2.29D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 7.1352D-01 2.3755D+00 Trust test= 1.04D+00 RLast= 7.92D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00272 0.00673 0.01707 0.02257 Eigenvalues --- 0.03191 0.03202 0.03369 0.03579 0.04276 Eigenvalues --- 0.04829 0.05457 0.06150 0.09045 0.09257 Eigenvalues --- 0.12670 0.12695 0.15937 0.16000 0.16001 Eigenvalues --- 0.16003 0.16086 0.16268 0.21915 0.21971 Eigenvalues --- 0.22039 0.27234 0.31186 0.31431 0.35351 Eigenvalues --- 0.35395 0.35449 0.35477 0.36202 0.36525 Eigenvalues --- 0.36584 0.36634 0.36799 0.36800 0.55270 Eigenvalues --- 0.62833 0.63272 RFO step: Lambda=-1.12104916D-03 EMin= 2.06749525D-03 Quartic linear search produced a step of 0.41658. Iteration 1 RMS(Cart)= 0.10424492 RMS(Int)= 0.01042800 Iteration 2 RMS(Cart)= 0.01314401 RMS(Int)= 0.00018172 Iteration 3 RMS(Cart)= 0.00017263 RMS(Int)= 0.00009500 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92997 0.00478 -0.00203 0.01082 0.00878 2.93875 R2 2.04994 0.00055 0.00022 0.00227 0.00249 2.05243 R3 2.04858 -0.00073 -0.00070 -0.00202 -0.00272 2.04586 R4 2.85570 0.00174 -0.00189 -0.00092 -0.00281 2.85288 R5 2.05214 0.00004 0.00003 0.00075 0.00079 2.05293 R6 2.05008 -0.00019 0.00004 -0.00076 -0.00072 2.04935 R7 2.84811 0.00144 -0.00088 0.00457 0.00370 2.85181 R8 2.48802 -0.00015 -0.00010 -0.00036 -0.00046 2.48756 R9 2.03406 -0.00179 0.00092 -0.00338 -0.00246 2.03159 R10 2.02863 0.00000 0.00002 0.00003 0.00004 2.02868 R11 2.03105 0.00014 0.00004 0.00030 0.00034 2.03139 R12 2.48798 0.00103 0.00008 0.00092 0.00101 2.48899 R13 2.03342 -0.00005 -0.00013 0.00023 0.00010 2.03352 R14 2.02900 -0.00001 0.00006 -0.00011 -0.00005 2.02894 R15 2.03377 -0.00146 0.00142 -0.00231 -0.00089 2.03288 A1 1.89814 -0.00227 0.00786 -0.00043 0.00746 1.90560 A2 1.90645 -0.00126 0.00259 -0.00477 -0.00231 1.90413 A3 1.93592 0.00605 -0.01866 0.01027 -0.00841 1.92751 A4 1.87473 0.00138 -0.00029 0.00800 0.00763 1.88236 A5 1.91422 -0.00196 0.00542 -0.00345 0.00206 1.91629 A6 1.93304 -0.00211 0.00390 -0.00957 -0.00581 1.92723 A7 1.89945 -0.00165 0.00278 -0.00503 -0.00238 1.89707 A8 1.91077 -0.00148 0.01056 -0.00466 0.00592 1.91670 A9 1.93719 0.00559 -0.01584 0.01302 -0.00282 1.93436 A10 1.87736 0.00092 -0.00093 -0.00032 -0.00132 1.87604 A11 1.91631 -0.00130 -0.00008 0.00242 0.00227 1.91858 A12 1.92165 -0.00223 0.00414 -0.00587 -0.00161 1.92003 A13 2.17306 -0.00055 0.00135 -0.00174 -0.00051 2.17255 A14 2.01732 0.00061 -0.00283 0.00172 -0.00124 2.01608 A15 2.09276 -0.00007 0.00151 -0.00009 0.00130 2.09405 A16 2.12646 -0.00008 -0.00001 -0.00036 -0.00039 2.12607 A17 2.12770 0.00009 0.00002 0.00039 0.00040 2.12810 A18 2.02902 -0.00001 0.00000 -0.00001 -0.00003 2.02900 A19 2.15975 0.00431 -0.01010 0.01175 0.00131 2.16106 A20 2.03435 -0.00301 0.00622 -0.01458 -0.00871 2.02564 A21 2.08908 -0.00129 0.00426 0.00296 0.00687 2.09595 A22 2.12683 0.00011 0.00295 0.00154 0.00445 2.13129 A23 2.12303 0.00023 -0.00428 -0.00081 -0.00513 2.11790 A24 2.03330 -0.00034 0.00143 -0.00071 0.00068 2.03398 D1 -1.20100 0.00043 -0.01864 0.02563 0.00702 -1.19398 D2 0.84647 -0.00025 -0.01240 0.01972 0.00742 0.85389 D3 2.97140 -0.00039 -0.01023 0.01774 0.00752 2.97891 D4 3.04104 0.00077 -0.02403 0.01896 -0.00507 3.03597 D5 -1.19467 0.00009 -0.01779 0.01305 -0.00467 -1.19934 D6 0.93026 -0.00005 -0.01561 0.01107 -0.00458 0.92568 D7 0.90555 0.00030 -0.01827 0.02746 0.00913 0.91468 D8 2.95303 -0.00037 -0.01203 0.02155 0.00953 2.96256 D9 -1.20523 -0.00052 -0.00986 0.01957 0.00962 -1.19561 D10 1.63936 0.00137 0.12005 0.07259 0.19274 1.83210 D11 -1.50835 0.00184 0.13722 0.09711 0.23428 -1.27407 D12 -2.54682 0.00112 0.12162 0.07634 0.19801 -2.34881 D13 0.58866 0.00159 0.13879 0.10085 0.23955 0.82821 D14 -0.48059 0.00031 0.12689 0.07819 0.20513 -0.27546 D15 2.65488 0.00077 0.14406 0.10270 0.24668 2.90156 D16 -1.87794 -0.00005 0.00659 -0.06987 -0.06327 -1.94121 D17 1.25279 -0.00033 -0.00502 -0.08177 -0.08675 1.16605 D18 2.30443 -0.00073 0.01361 -0.07353 -0.05998 2.24446 D19 -0.84802 -0.00101 0.00199 -0.08543 -0.08345 -0.93147 D20 0.24062 0.00028 0.01230 -0.07106 -0.05877 0.18185 D21 -2.91183 0.00000 0.00069 -0.08296 -0.08224 -2.99407 D22 3.12598 -0.00017 -0.01100 -0.00074 -0.01177 3.11421 D23 -0.01378 -0.00038 -0.00719 -0.01383 -0.02105 -0.03482 D24 -0.00431 0.00012 0.00104 0.01163 0.01270 0.00839 D25 3.13911 -0.00009 0.00485 -0.00146 0.00343 -3.14064 D26 -3.12023 0.00010 0.02149 -0.00251 0.01907 -3.10116 D27 0.02820 0.00003 0.01342 -0.00679 0.00673 0.03492 D28 0.02767 -0.00038 0.00378 -0.02770 -0.02401 0.00365 D29 -3.10709 -0.00045 -0.00429 -0.03197 -0.03635 3.13974 Item Value Threshold Converged? Maximum Force 0.006048 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.424362 0.001800 NO RMS Displacement 0.112623 0.001200 NO Predicted change in Energy=-1.128897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541111 0.626489 -0.557230 2 6 0 -0.614875 0.803921 0.467765 3 1 0 1.121349 1.543464 -0.603030 4 1 0 0.120119 0.450757 -1.539045 5 1 0 -0.188802 0.872179 1.464753 6 1 0 -1.139432 1.732934 0.273205 7 6 0 -1.576900 -0.356703 0.397924 8 6 0 -2.811978 -0.274928 -0.050069 9 1 0 -1.182217 -1.305023 0.715248 10 1 0 -3.452591 -1.134690 -0.103814 11 1 0 -3.237996 0.656602 -0.376128 12 6 0 1.432461 -0.522901 -0.152838 13 6 0 1.426753 -1.698884 -0.745987 14 1 0 2.074763 -0.348253 0.692692 15 1 0 2.046918 -2.509389 -0.412451 16 1 0 0.791619 -1.896108 -1.591539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555121 0.000000 3 H 1.086102 2.169792 0.000000 4 H 1.082625 2.166155 1.752882 0.000000 5 H 2.163690 1.086363 2.538276 3.048907 0.000000 6 H 2.176710 1.084471 2.432040 2.552390 1.750539 7 C 2.522887 1.509112 3.448636 2.698836 2.138947 8 C 3.508984 2.501865 4.368452 3.367619 3.239073 9 H 2.884406 2.197901 3.893346 3.140172 2.507756 10 H 4.388279 3.483898 5.323781 4.163867 4.140078 11 H 3.783563 2.759460 4.454424 3.559731 3.568319 12 C 1.509681 2.517378 2.137599 2.142854 2.681668 13 C 2.495466 3.450431 3.259836 2.637649 3.756030 14 H 2.205565 2.934664 2.483241 3.072410 2.685007 15 H 3.481687 4.340270 4.161564 3.707322 4.467364 16 H 2.737891 3.675475 3.593957 2.441607 4.238580 6 7 8 9 10 6 H 0.000000 7 C 2.138578 0.000000 8 C 2.633139 1.316359 0.000000 9 H 3.070246 1.075072 2.074350 0.000000 10 H 3.703527 2.091702 1.073529 2.419602 0.000000 11 H 2.446240 2.094083 1.074967 3.043896 1.824537 12 C 3.447454 3.063856 4.252918 2.863883 4.923456 13 C 4.404706 3.483090 4.525350 3.016133 4.953655 14 H 3.852059 3.663551 4.943411 3.394678 5.639552 15 H 5.349790 4.292181 5.360317 3.626225 5.677116 16 H 4.513997 3.455085 4.241493 3.093004 4.561403 11 12 13 14 15 11 H 0.000000 12 C 4.822267 0.000000 13 C 5.238797 1.317116 0.000000 14 H 5.511581 1.076093 2.076998 0.000000 15 H 6.160774 2.095493 1.073671 2.427473 0.000000 16 H 4.922535 2.089554 1.075755 3.043029 1.828151 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 -0.658193 -0.943939 -0.516745 2 6 0 0.656938 -0.995667 0.311601 3 1 0 -1.011588 -1.956407 -0.688899 4 1 0 -0.452370 -0.495885 -1.480572 5 1 0 0.423959 -1.345576 1.313334 6 1 0 1.342804 -1.709277 -0.131599 7 6 0 1.302153 0.366854 0.379817 8 6 0 2.434397 0.685619 -0.211127 9 1 0 0.756238 1.110600 0.931721 10 1 0 2.842897 1.676770 -0.154457 11 1 0 3.005122 -0.032579 -0.771501 12 6 0 -1.713067 -0.152183 0.217761 13 6 0 -2.073407 1.071108 -0.111644 14 1 0 -2.153468 -0.632133 1.074307 15 1 0 -2.801442 1.623064 0.452341 16 1 0 -1.645082 1.570670 -0.962658 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4831533 2.1003683 1.7583138 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 219.3224096612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.003651 -0.004785 -0.011177 Ang= -1.45 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=4723072. 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) = -231.691963041 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0018 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 0.001219656 0.000769651 0.002172957 2 6 -0.000814621 0.000689623 -0.000086462 3 1 -0.000116314 -0.000093885 0.000654224 4 1 -0.000408780 -0.000329011 -0.000099138 5 1 -0.000122739 0.000112121 0.000103060 6 1 -0.000012758 -0.000280020 -0.000961218 7 6 -0.000325146 0.000053791 0.000566991 8 6 -0.000327523 0.000436988 0.000845077 9 1 -0.000474684 0.000399957 -0.000422948 10 1 0.000019647 0.000001676 0.000047534 11 1 0.000072120 -0.000094212 -0.000212583 12 6 -0.000644499 -0.001696668 -0.003448054 13 6 0.000873356 -0.000083968 0.000101493 14 1 -0.000203771 0.000165833 0.000434534 15 1 0.000344735 0.000293109 -0.000364472 16 1 0.000921320 -0.000344984 0.000669005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448054 RMS 0.000787497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743952 RMS 0.001287337 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.21D-03 DEPred=-1.13D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 1.2000D+00 1.7182D+00 Trust test= 1.07D+00 RLast= 5.73D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00253 0.00666 0.01713 0.02308 Eigenvalues --- 0.03192 0.03221 0.03336 0.03595 0.04298 Eigenvalues --- 0.04848 0.05466 0.06168 0.08984 0.09249 Eigenvalues --- 0.12622 0.12688 0.15934 0.15995 0.16000 Eigenvalues --- 0.16001 0.16127 0.16193 0.21897 0.22013 Eigenvalues --- 0.22032 0.27784 0.31056 0.31449 0.35329 Eigenvalues --- 0.35420 0.35436 0.35450 0.36228 0.36518 Eigenvalues --- 0.36603 0.36640 0.36800 0.36801 0.43396 Eigenvalues --- 0.62837 0.63011 RFO step: Lambda=-5.40749482D-04 EMin= 2.45528191D-03 Quartic linear search produced a step of 0.53549. Iteration 1 RMS(Cart)= 0.09725650 RMS(Int)= 0.00377182 Iteration 2 RMS(Cart)= 0.00554957 RMS(Int)= 0.00003753 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00003598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93875 0.00155 0.00470 -0.00124 0.00347 2.94222 R2 2.05243 -0.00017 0.00133 -0.00097 0.00036 2.05280 R3 2.04586 0.00030 -0.00146 0.00154 0.00008 2.04595 R4 2.85288 0.00133 -0.00151 0.00313 0.00162 2.85450 R5 2.05293 0.00005 0.00042 0.00043 0.00085 2.05378 R6 2.04935 -0.00006 -0.00039 0.00007 -0.00032 2.04904 R7 2.85181 0.00001 0.00198 -0.00256 -0.00058 2.85123 R8 2.48756 0.00001 -0.00025 0.00010 -0.00014 2.48742 R9 2.03159 -0.00065 -0.00132 -0.00013 -0.00145 2.03014 R10 2.02868 -0.00002 0.00002 -0.00005 -0.00003 2.02865 R11 2.03139 -0.00005 0.00018 -0.00031 -0.00013 2.03127 R12 2.48899 -0.00007 0.00054 -0.00086 -0.00032 2.48867 R13 2.03352 0.00025 0.00005 0.00127 0.00132 2.03484 R14 2.02894 -0.00014 -0.00003 -0.00047 -0.00050 2.02844 R15 2.03288 -0.00101 -0.00048 -0.00165 -0.00212 2.03076 A1 1.90560 -0.00248 0.00400 -0.01359 -0.00958 1.89603 A2 1.90413 -0.00116 -0.00124 -0.00098 -0.00226 1.90187 A3 1.92751 0.00574 -0.00450 0.01824 0.01374 1.94125 A4 1.88236 0.00109 0.00409 0.00148 0.00555 1.88791 A5 1.91629 -0.00171 0.00110 -0.00523 -0.00408 1.91221 A6 1.92723 -0.00162 -0.00311 -0.00052 -0.00366 1.92357 A7 1.89707 -0.00102 -0.00127 -0.00056 -0.00184 1.89523 A8 1.91670 -0.00156 0.00317 -0.00703 -0.00385 1.91285 A9 1.93436 0.00416 -0.00151 0.00887 0.00737 1.94173 A10 1.87604 0.00080 -0.00071 0.00325 0.00254 1.87858 A11 1.91858 -0.00105 0.00122 -0.00213 -0.00092 1.91766 A12 1.92003 -0.00145 -0.00086 -0.00259 -0.00345 1.91659 A13 2.17255 -0.00045 -0.00027 -0.00176 -0.00208 2.17047 A14 2.01608 0.00056 -0.00066 0.00188 0.00117 2.01725 A15 2.09405 -0.00010 0.00070 0.00020 0.00085 2.09491 A16 2.12607 -0.00006 -0.00021 -0.00043 -0.00065 2.12542 A17 2.12810 0.00006 0.00021 0.00045 0.00065 2.12875 A18 2.02900 0.00000 -0.00002 0.00004 0.00002 2.02901 A19 2.16106 0.00411 0.00070 0.01518 0.01574 2.17680 A20 2.02564 -0.00232 -0.00466 -0.00793 -0.01272 2.01292 A21 2.09595 -0.00177 0.00368 -0.00646 -0.00292 2.09303 A22 2.13129 -0.00046 0.00239 -0.00375 -0.00137 2.12991 A23 2.11790 0.00086 -0.00275 0.00561 0.00285 2.12075 A24 2.03398 -0.00040 0.00037 -0.00181 -0.00146 2.03252 D1 -1.19398 0.00011 0.00376 0.02645 0.03023 -1.16375 D2 0.85389 -0.00040 0.00397 0.02605 0.03005 0.88394 D3 2.97891 -0.00051 0.00402 0.02393 0.02797 3.00689 D4 3.03597 0.00088 -0.00271 0.03302 0.03030 3.06627 D5 -1.19934 0.00037 -0.00250 0.03262 0.03012 -1.16922 D6 0.92568 0.00026 -0.00245 0.03050 0.02805 0.95372 D7 0.91468 0.00001 0.00489 0.02271 0.02758 0.94226 D8 2.96256 -0.00050 0.00510 0.02231 0.02739 2.98995 D9 -1.19561 -0.00062 0.00515 0.02019 0.02532 -1.17029 D10 1.83210 0.00142 0.10321 0.03005 0.13331 1.96541 D11 -1.27407 0.00087 0.12546 0.00447 0.12990 -1.14417 D12 -2.34881 0.00090 0.10603 0.02142 0.12748 -2.22132 D13 0.82821 0.00034 0.12828 -0.00417 0.12407 0.95228 D14 -0.27546 0.00018 0.10985 0.01966 0.12953 -0.14592 D15 2.90156 -0.00038 0.13209 -0.00593 0.12612 3.02768 D16 -1.94121 -0.00008 -0.03388 -0.07536 -0.10925 -2.05046 D17 1.16605 0.00017 -0.04645 -0.06455 -0.11100 1.05505 D18 2.24446 -0.00078 -0.03212 -0.07896 -0.11108 2.13337 D19 -0.93147 -0.00053 -0.04469 -0.06815 -0.11283 -1.04430 D20 0.18185 -0.00025 -0.03147 -0.08007 -0.11154 0.07031 D21 -2.99407 0.00000 -0.04404 -0.06926 -0.11329 -3.10737 D22 3.11421 0.00017 -0.00630 0.00619 -0.00012 3.11409 D23 -0.03482 0.00034 -0.01127 0.01770 0.00643 -0.02840 D24 0.00839 -0.00010 0.00680 -0.00510 0.00170 0.01009 D25 -3.14064 0.00007 0.00184 0.00641 0.00825 -3.13240 D26 -3.10116 -0.00077 0.01021 -0.02843 -0.01817 -3.11933 D27 0.03492 -0.00016 0.00360 -0.01769 -0.01404 0.02088 D28 0.00365 -0.00020 -0.01286 -0.00186 -0.01477 -0.01112 D29 3.13974 0.00042 -0.01947 0.00887 -0.01064 3.12909 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.390019 0.001800 NO RMS Displacement 0.097734 0.001200 NO Predicted change in Energy=-4.963112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544453 0.593899 -0.563213 2 6 0 -0.634668 0.813240 0.429598 3 1 0 1.139390 1.501980 -0.601587 4 1 0 0.142745 0.411447 -1.551907 5 1 0 -0.228374 0.919271 1.432017 6 1 0 -1.149623 1.735478 0.184624 7 6 0 -1.605622 -0.340929 0.389124 8 6 0 -2.866271 -0.238743 0.024535 9 1 0 -1.197632 -1.299703 0.650698 10 1 0 -3.515042 -1.093227 -0.012741 11 1 0 -3.304298 0.703236 -0.251540 12 6 0 1.414629 -0.562987 -0.131780 13 6 0 1.525080 -1.702238 -0.783133 14 1 0 1.945386 -0.420016 0.794144 15 1 0 2.142139 -2.504719 -0.426113 16 1 0 0.998008 -1.876521 -1.703271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556956 0.000000 3 H 1.086294 2.164483 0.000000 4 H 1.082669 2.166142 1.756608 0.000000 5 H 2.164272 1.086812 2.519102 3.049494 0.000000 6 H 2.175399 1.084304 2.431508 2.537482 1.752394 7 C 2.530548 1.508806 3.451509 2.718540 2.138350 8 C 3.559745 2.500160 4.412195 3.458626 3.206323 9 H 2.845025 2.197804 3.857372 3.094529 2.544360 10 H 4.430453 3.482360 5.361490 4.244111 4.115781 11 H 3.862898 2.757349 4.528453 3.695700 3.513167 12 C 1.510538 2.531554 2.135548 2.141021 2.709614 13 C 2.506440 3.530277 3.232450 2.639986 3.854063 14 H 2.198421 2.882793 2.508339 3.073239 2.631692 15 H 3.488958 4.410413 4.133997 3.710661 4.560228 16 H 2.758336 3.801259 3.556398 2.447280 4.376127 6 7 8 9 10 6 H 0.000000 7 C 2.135702 0.000000 8 C 2.621080 1.316284 0.000000 9 H 3.071133 1.074302 2.074144 0.000000 10 H 3.692659 2.091251 1.073515 2.419333 0.000000 11 H 2.428659 2.094333 1.074900 3.043656 1.824477 12 C 3.458098 3.072876 4.296007 2.824700 4.959534 13 C 4.461893 3.609522 4.698735 3.103396 5.134903 14 H 3.820570 3.574907 4.876188 3.266954 5.560625 15 H 5.402589 4.403670 5.515605 3.710209 5.845244 16 H 4.606843 3.676282 4.538753 3.270278 4.882526 11 12 13 14 15 11 H 0.000000 12 C 4.887324 0.000000 13 C 5.421419 1.316949 0.000000 14 H 5.469400 1.076791 2.075706 0.000000 15 H 6.323379 2.094332 1.073406 2.423577 0.000000 16 H 5.222308 2.090102 1.074632 3.042370 1.826144 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 -0.659742 -0.934485 -0.495457 2 6 0 0.691973 -0.977904 0.275966 3 1 0 -1.010616 -1.952553 -0.638494 4 1 0 -0.494423 -0.494224 -1.470656 5 1 0 0.505908 -1.349111 1.280330 6 1 0 1.366686 -1.672885 -0.211352 7 6 0 1.327123 0.389017 0.343817 8 6 0 2.490453 0.694978 -0.190651 9 1 0 0.748324 1.145280 0.840993 10 1 0 2.892595 1.688965 -0.138638 11 1 0 3.091229 -0.034828 -0.702374 12 6 0 -1.698184 -0.143763 0.264886 13 6 0 -2.197252 1.010334 -0.126705 14 1 0 -2.007219 -0.571893 1.203333 15 1 0 -2.920305 1.545954 0.458535 16 1 0 -1.898410 1.466237 -1.052815 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7441693 2.0017868 1.6997197 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 218.3051474579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.004863 -0.004238 -0.008176 Ang= 1.19 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=4722942. 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) = -231.692531545 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0018 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 -0.000779691 -0.000505859 0.001807263 2 6 0.000758501 -0.000710468 -0.000133749 3 1 0.000158820 -0.000239730 -0.000070748 4 1 -0.000022658 0.000259920 -0.000607606 5 1 -0.000085155 0.000151698 0.000101697 6 1 0.000305291 -0.000014903 -0.000349405 7 6 -0.000182478 0.000939161 -0.001076414 8 6 -0.000308164 -0.000173686 0.000341918 9 1 -0.000165664 -0.000198453 0.000330784 10 1 -0.000104708 0.000048564 0.000257060 11 1 0.000068782 -0.000074205 -0.000075755 12 6 -0.001020546 -0.000175947 -0.000349948 13 6 0.000126693 0.000770115 0.000034085 14 1 0.000672468 -0.000014896 -0.000154804 15 1 0.000156150 0.000158932 0.000034721 16 1 0.000422358 -0.000220243 -0.000089102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807263 RMS 0.000482269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134527 RMS 0.000535442 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.69D-04 DEPred=-4.96D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 2.0182D+00 1.2827D+00 Trust test= 1.15D+00 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00258 0.00628 0.01719 0.02347 Eigenvalues --- 0.03207 0.03228 0.03293 0.03596 0.04258 Eigenvalues --- 0.04852 0.05466 0.06289 0.09135 0.09297 Eigenvalues --- 0.12713 0.12749 0.15933 0.16000 0.16000 Eigenvalues --- 0.16004 0.16122 0.16270 0.21957 0.22028 Eigenvalues --- 0.22387 0.27259 0.30025 0.31451 0.35113 Eigenvalues --- 0.35365 0.35447 0.35479 0.35733 0.36503 Eigenvalues --- 0.36594 0.36635 0.36800 0.36800 0.39496 Eigenvalues --- 0.62837 0.63088 RFO step: Lambda=-1.19484138D-04 EMin= 2.28644916D-03 Quartic linear search produced a step of 0.37749. Iteration 1 RMS(Cart)= 0.05680489 RMS(Int)= 0.00091249 Iteration 2 RMS(Cart)= 0.00141922 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94222 -0.00061 0.00131 -0.00457 -0.00326 2.93896 R2 2.05280 -0.00011 0.00014 -0.00001 0.00012 2.05292 R3 2.04595 0.00052 0.00003 0.00137 0.00140 2.04735 R4 2.85450 -0.00034 0.00061 -0.00323 -0.00262 2.85189 R5 2.05378 0.00008 0.00032 0.00021 0.00054 2.05431 R6 2.04904 -0.00008 -0.00012 -0.00021 -0.00033 2.04871 R7 2.85123 0.00004 -0.00022 0.00027 0.00005 2.85128 R8 2.48742 0.00017 -0.00005 0.00029 0.00023 2.48765 R9 2.03014 0.00019 -0.00055 0.00134 0.00079 2.03093 R10 2.02865 0.00002 -0.00001 0.00006 0.00005 2.02870 R11 2.03127 -0.00007 -0.00005 -0.00018 -0.00023 2.03103 R12 2.48867 -0.00054 -0.00012 -0.00107 -0.00119 2.48748 R13 2.03484 0.00020 0.00050 0.00055 0.00104 2.03589 R14 2.02844 -0.00002 -0.00019 0.00005 -0.00014 2.02830 R15 2.03076 -0.00010 -0.00080 0.00070 -0.00010 2.03066 A1 1.89603 -0.00063 -0.00361 0.00142 -0.00217 1.89386 A2 1.90187 -0.00032 -0.00085 0.00296 0.00207 1.90395 A3 1.94125 0.00213 0.00519 0.00165 0.00683 1.94809 A4 1.88791 0.00014 0.00209 -0.00335 -0.00126 1.88664 A5 1.91221 -0.00101 -0.00154 -0.00645 -0.00797 1.90424 A6 1.92357 -0.00037 -0.00138 0.00364 0.00222 1.92579 A7 1.89523 -0.00039 -0.00069 0.00082 0.00011 1.89534 A8 1.91285 -0.00098 -0.00145 -0.00402 -0.00547 1.90738 A9 1.94173 0.00204 0.00278 0.00371 0.00649 1.94823 A10 1.87858 0.00030 0.00096 -0.00106 -0.00011 1.87847 A11 1.91766 -0.00048 -0.00035 0.00070 0.00034 1.91800 A12 1.91659 -0.00054 -0.00130 -0.00032 -0.00161 1.91498 A13 2.17047 0.00036 -0.00079 0.00297 0.00215 2.17262 A14 2.01725 0.00001 0.00044 -0.00061 -0.00021 2.01704 A15 2.09491 -0.00036 0.00032 -0.00185 -0.00156 2.09335 A16 2.12542 0.00005 -0.00024 0.00047 0.00022 2.12564 A17 2.12875 -0.00004 0.00025 -0.00041 -0.00017 2.12858 A18 2.02901 -0.00001 0.00001 -0.00006 -0.00006 2.02895 A19 2.17680 0.00087 0.00594 -0.00246 0.00345 2.18025 A20 2.01292 -0.00013 -0.00480 0.00418 -0.00066 2.01226 A21 2.09303 -0.00072 -0.00110 -0.00132 -0.00246 2.09057 A22 2.12991 -0.00046 -0.00052 -0.00210 -0.00262 2.12729 A23 2.12075 0.00061 0.00107 0.00235 0.00342 2.12417 A24 2.03252 -0.00015 -0.00055 -0.00025 -0.00080 2.03172 D1 -1.16375 0.00018 0.01141 -0.01360 -0.00218 -1.16593 D2 0.88394 -0.00024 0.01134 -0.01666 -0.00530 0.87864 D3 3.00689 -0.00024 0.01056 -0.01734 -0.00678 3.00011 D4 3.06627 0.00055 0.01144 -0.01205 -0.00060 3.06567 D5 -1.16922 0.00013 0.01137 -0.01511 -0.00373 -1.17295 D6 0.95372 0.00012 0.01059 -0.01579 -0.00520 0.94852 D7 0.94226 -0.00016 0.01041 -0.01964 -0.00924 0.93302 D8 2.98995 -0.00057 0.01034 -0.02270 -0.01237 2.97758 D9 -1.17029 -0.00058 0.00956 -0.02338 -0.01384 -1.18413 D10 1.96541 0.00076 0.05032 0.01953 0.06986 2.03527 D11 -1.14417 0.00018 0.04903 0.00501 0.05406 -1.09012 D12 -2.22132 0.00067 0.04812 0.01813 0.06625 -2.15507 D13 0.95228 0.00008 0.04683 0.00361 0.05044 1.00272 D14 -0.14592 -0.00001 0.04890 0.01225 0.06115 -0.08478 D15 3.02768 -0.00059 0.04761 -0.00226 0.04534 3.07302 D16 -2.05046 -0.00001 -0.04124 -0.02539 -0.06663 -2.11709 D17 1.05505 0.00042 -0.04190 -0.00899 -0.05088 1.00417 D18 2.13337 -0.00052 -0.04193 -0.02928 -0.07122 2.06215 D19 -1.04430 -0.00009 -0.04259 -0.01288 -0.05547 -1.09978 D20 0.07031 -0.00027 -0.04211 -0.02822 -0.07033 -0.00002 D21 -3.10737 0.00016 -0.04277 -0.01181 -0.05458 3.12124 D22 3.11409 0.00047 -0.00004 0.01616 0.01611 3.13020 D23 -0.02840 0.00031 0.00243 0.00913 0.01155 -0.01685 D24 0.01009 0.00002 0.00064 -0.00096 -0.00031 0.00978 D25 -3.13240 -0.00014 0.00311 -0.00799 -0.00487 -3.13727 D26 -3.11933 -0.00045 -0.00686 -0.00507 -0.01192 -3.13125 D27 0.02088 -0.00006 -0.00530 -0.00725 -0.01255 0.00834 D28 -0.01112 0.00017 -0.00558 0.01016 0.00458 -0.00654 D29 3.12909 0.00056 -0.00402 0.00798 0.00396 3.13305 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.221386 0.001800 NO RMS Displacement 0.056670 0.001200 NO Predicted change in Energy=-1.054021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541778 0.569164 -0.569470 2 6 0 -0.644474 0.804448 0.408380 3 1 0 1.140479 1.474770 -0.609601 4 1 0 0.150643 0.380063 -1.561960 5 1 0 -0.247613 0.916305 1.414246 6 1 0 -1.144887 1.730267 0.148023 7 6 0 -1.631520 -0.336087 0.369778 8 6 0 -2.905593 -0.209062 0.063946 9 1 0 -1.228132 -1.306424 0.595055 10 1 0 -3.568312 -1.053285 0.039807 11 1 0 -3.341997 0.744714 -0.170592 12 6 0 1.412449 -0.579110 -0.121204 13 6 0 1.590084 -1.697007 -0.793103 14 1 0 1.897648 -0.444376 0.831213 15 1 0 2.214587 -2.487697 -0.423174 16 1 0 1.115160 -1.867217 -1.741891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555230 0.000000 3 H 1.086359 2.161405 0.000000 4 H 1.083413 2.166692 1.756459 0.000000 5 H 2.163047 1.087095 2.516870 3.050240 0.000000 6 H 2.169745 1.084131 2.421191 2.534855 1.752414 7 C 2.534737 1.508831 3.452878 2.724076 2.138831 8 C 3.590434 2.501699 4.433921 3.511584 3.186632 9 H 2.829581 2.198018 3.846629 3.065611 2.563789 10 H 4.460537 3.483654 5.383818 4.295436 4.098220 11 H 3.908148 2.759603 4.562707 3.777223 3.480857 12 C 1.509153 2.534881 2.128596 2.141948 2.711029 13 C 2.506889 3.562877 3.208737 2.641467 3.883159 14 H 2.197172 2.863693 2.516421 3.075550 2.606439 15 H 3.487706 4.438911 4.109697 3.712242 4.585386 16 H 2.763927 3.854578 3.528683 2.452129 4.423386 6 7 8 9 10 6 H 0.000000 7 C 2.134434 0.000000 8 C 2.620716 1.316408 0.000000 9 H 3.070547 1.074721 2.073682 0.000000 10 H 3.692270 2.091510 1.073541 2.418434 0.000000 11 H 2.429017 2.094245 1.074776 3.043322 1.824359 12 C 3.456251 3.092875 4.337823 2.831021 5.005871 13 C 4.484640 3.685530 4.812446 3.165736 5.264710 14 H 3.801689 3.560854 4.869826 3.251061 5.556421 15 H 5.422504 4.477805 5.625452 3.779485 5.976103 16 H 4.649890 3.787843 4.709244 3.356609 5.076597 11 12 13 14 15 11 H 0.000000 12 C 4.935555 0.000000 13 C 5.538497 1.316320 0.000000 14 H 5.465476 1.077344 2.074147 0.000000 15 H 6.433343 2.092204 1.073332 2.418490 0.000000 16 H 5.399761 2.091465 1.074580 3.042635 1.825582 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 -0.662293 -0.919713 -0.484084 2 6 0 0.700317 -0.958552 0.264600 3 1 0 -1.012712 -1.939553 -0.615652 4 1 0 -0.515018 -0.485214 -1.465564 5 1 0 0.530670 -1.323279 1.274536 6 1 0 1.361398 -1.660331 -0.231200 7 6 0 1.347427 0.403621 0.312598 8 6 0 2.536798 0.681423 -0.178476 9 1 0 0.761258 1.179743 0.769835 10 1 0 2.951979 1.670224 -0.129606 11 1 0 3.148584 -0.068457 -0.645963 12 6 0 -1.697691 -0.137138 0.286027 13 6 0 -2.266507 0.974121 -0.131406 14 1 0 -1.955240 -0.540185 1.251373 15 1 0 -2.992266 1.497028 0.461792 16 1 0 -2.026957 1.407464 -1.085110 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9921650 1.9372601 1.6630600 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 217.7458565585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004276 -0.001718 -0.002407 Ang= 0.60 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=4722969. 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) = -231.692646628 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0018 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 -0.000600726 -0.000154396 0.001178706 2 6 0.000544587 -0.000247662 -0.000797171 3 1 -0.000089633 0.000203633 -0.000223575 4 1 0.000254993 0.000168007 -0.000196316 5 1 -0.000185078 -0.000068228 0.000038943 6 1 -0.000045267 0.000175736 0.000148430 7 6 -0.000078253 0.000448977 -0.000220565 8 6 -0.000026454 -0.000028083 0.000397184 9 1 0.000046310 -0.000160855 0.000172375 10 1 0.000059208 0.000003162 -0.000039338 11 1 0.000028528 -0.000005741 -0.000168399 12 6 -0.000556346 -0.000115589 0.000078603 13 6 -0.000122417 -0.000265431 0.000032626 14 1 0.000324347 0.000048693 -0.000298083 15 1 0.000159062 -0.000010186 -0.000049048 16 1 0.000287140 0.000007962 -0.000054371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178706 RMS 0.000300242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671180 RMS 0.000197269 Search for a local minimum. Step number 8 out of a maximum of 78 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 7 8 DE= -1.15D-04 DEPred=-1.05D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.1572D+00 6.3784D-01 Trust test= 1.09D+00 RLast= 2.13D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00243 0.00259 0.00607 0.01729 0.02252 Eigenvalues --- 0.03192 0.03244 0.03324 0.03587 0.04235 Eigenvalues --- 0.04966 0.05471 0.06019 0.09158 0.09433 Eigenvalues --- 0.12715 0.12907 0.15937 0.15986 0.16000 Eigenvalues --- 0.16002 0.16078 0.16230 0.21864 0.22007 Eigenvalues --- 0.22462 0.25160 0.29984 0.31526 0.34735 Eigenvalues --- 0.35350 0.35450 0.35530 0.35646 0.36542 Eigenvalues --- 0.36590 0.36638 0.36800 0.36810 0.38975 Eigenvalues --- 0.62849 0.63333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.98130725D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11005 -0.11005 Iteration 1 RMS(Cart)= 0.00737022 RMS(Int)= 0.00002499 Iteration 2 RMS(Cart)= 0.00004219 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93896 -0.00054 -0.00036 -0.00224 -0.00259 2.93637 R2 2.05292 0.00013 0.00001 0.00050 0.00051 2.05343 R3 2.04735 0.00006 0.00015 0.00006 0.00022 2.04757 R4 2.85189 0.00022 -0.00029 0.00070 0.00041 2.85230 R5 2.05431 -0.00004 0.00006 -0.00012 -0.00006 2.05425 R6 2.04871 0.00014 -0.00004 0.00044 0.00041 2.04912 R7 2.85128 -0.00022 0.00001 -0.00071 -0.00070 2.85058 R8 2.48765 -0.00011 0.00003 -0.00020 -0.00017 2.48748 R9 2.03093 0.00020 0.00009 0.00061 0.00070 2.03163 R10 2.02870 -0.00004 0.00001 -0.00012 -0.00011 2.02859 R11 2.03103 0.00002 -0.00003 0.00008 0.00005 2.03109 R12 2.48748 0.00031 -0.00013 0.00057 0.00044 2.48792 R13 2.03589 -0.00011 0.00011 -0.00033 -0.00021 2.03567 R14 2.02830 0.00008 -0.00002 0.00027 0.00025 2.02855 R15 2.03066 -0.00008 -0.00001 -0.00018 -0.00019 2.03047 A1 1.89386 -0.00029 -0.00024 -0.00077 -0.00101 1.89285 A2 1.90395 0.00004 0.00023 0.00101 0.00124 1.90518 A3 1.94809 0.00067 0.00075 0.00321 0.00396 1.95204 A4 1.88664 -0.00009 -0.00014 -0.00327 -0.00341 1.88324 A5 1.90424 -0.00007 -0.00088 0.00117 0.00029 1.90453 A6 1.92579 -0.00028 0.00024 -0.00156 -0.00132 1.92446 A7 1.89534 0.00003 0.00001 0.00031 0.00032 1.89567 A8 1.90738 -0.00010 -0.00060 0.00114 0.00053 1.90791 A9 1.94823 0.00045 0.00071 0.00194 0.00265 1.95087 A10 1.87847 -0.00001 -0.00001 -0.00121 -0.00122 1.87725 A11 1.91800 -0.00030 0.00004 -0.00322 -0.00318 1.91482 A12 1.91498 -0.00009 -0.00018 0.00095 0.00077 1.91574 A13 2.17262 0.00012 0.00024 0.00061 0.00084 2.17345 A14 2.01704 -0.00006 -0.00002 -0.00034 -0.00037 2.01667 A15 2.09335 -0.00006 -0.00017 -0.00022 -0.00040 2.09294 A16 2.12564 -0.00004 0.00002 -0.00031 -0.00029 2.12535 A17 2.12858 0.00002 -0.00002 0.00018 0.00015 2.12874 A18 2.02895 0.00002 -0.00001 0.00016 0.00015 2.02910 A19 2.18025 0.00046 0.00038 0.00178 0.00214 2.18239 A20 2.01226 -0.00011 -0.00007 -0.00007 -0.00016 2.01210 A21 2.09057 -0.00035 -0.00027 -0.00158 -0.00187 2.08869 A22 2.12729 -0.00006 -0.00029 -0.00029 -0.00059 2.12671 A23 2.12417 0.00015 0.00038 0.00083 0.00120 2.12538 A24 2.03172 -0.00009 -0.00009 -0.00053 -0.00063 2.03109 D1 -1.16593 -0.00014 -0.00024 0.00559 0.00535 -1.16058 D2 0.87864 -0.00019 -0.00058 0.00494 0.00436 0.88300 D3 3.00011 -0.00008 -0.00075 0.00817 0.00743 3.00754 D4 3.06567 0.00011 -0.00007 0.00937 0.00930 3.07497 D5 -1.17295 0.00006 -0.00041 0.00872 0.00831 -1.16463 D6 0.94852 0.00017 -0.00057 0.01195 0.01138 0.95991 D7 0.93302 0.00000 -0.00102 0.00852 0.00750 0.94052 D8 2.97758 -0.00005 -0.00136 0.00788 0.00652 2.98410 D9 -1.18413 0.00006 -0.00152 0.01111 0.00958 -1.17455 D10 2.03527 0.00024 0.00769 -0.00159 0.00610 2.04137 D11 -1.09012 -0.00002 0.00595 -0.01136 -0.00541 -1.09553 D12 -2.15507 0.00025 0.00729 0.00024 0.00753 -2.14754 D13 1.00272 -0.00001 0.00555 -0.00953 -0.00398 0.99874 D14 -0.08478 -0.00007 0.00673 -0.00397 0.00276 -0.08202 D15 3.07302 -0.00033 0.00499 -0.01374 -0.00875 3.06427 D16 -2.11709 0.00000 -0.00733 -0.00287 -0.01020 -2.12729 D17 1.00417 0.00009 -0.00560 -0.00068 -0.00629 0.99788 D18 2.06215 -0.00014 -0.00784 -0.00235 -0.01019 2.05197 D19 -1.09978 -0.00004 -0.00610 -0.00017 -0.00627 -1.10605 D20 -0.00002 0.00011 -0.00774 0.00049 -0.00725 -0.00726 D21 3.12124 0.00021 -0.00601 0.00267 -0.00333 3.11791 D22 3.13020 0.00001 0.00177 -0.00067 0.00110 3.13131 D23 -0.01685 0.00020 0.00127 0.00573 0.00700 -0.00985 D24 0.00978 -0.00009 -0.00003 -0.00294 -0.00297 0.00681 D25 -3.13727 0.00010 -0.00054 0.00346 0.00292 -3.13435 D26 -3.13125 -0.00026 -0.00131 -0.00826 -0.00957 -3.14082 D27 0.00834 0.00008 -0.00138 -0.00068 -0.00205 0.00628 D28 -0.00654 0.00002 0.00050 0.00193 0.00243 -0.00411 D29 3.13305 0.00036 0.00044 0.00952 0.00995 -3.14019 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.021570 0.001800 NO RMS Displacement 0.007378 0.001200 NO Predicted change in Energy=-1.271284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542802 0.567455 -0.566459 2 6 0 -0.647208 0.806265 0.403757 3 1 0 1.143963 1.471926 -0.602569 4 1 0 0.158090 0.383255 -1.562502 5 1 0 -0.255613 0.922489 1.411157 6 1 0 -1.146467 1.731452 0.138097 7 6 0 -1.634282 -0.333909 0.369993 8 6 0 -2.909724 -0.207984 0.069854 9 1 0 -1.230256 -1.303814 0.597737 10 1 0 -3.571886 -1.052687 0.050281 11 1 0 -3.346654 0.744386 -0.169497 12 6 0 1.409375 -0.584679 -0.119427 13 6 0 1.593697 -1.698896 -0.796077 14 1 0 1.895558 -0.452335 0.832695 15 1 0 2.222332 -2.487542 -0.428404 16 1 0 1.126575 -1.865914 -1.749182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553858 0.000000 3 H 1.086630 2.159651 0.000000 4 H 1.083528 2.166476 1.754600 0.000000 5 H 2.162054 1.087064 2.513122 3.050339 0.000000 6 H 2.169082 1.084346 2.421159 2.532102 1.751777 7 C 2.535565 1.508460 3.453340 2.731567 2.136185 8 C 3.595293 2.501833 4.439215 3.525001 3.181409 9 H 2.828557 2.197728 3.844787 3.072514 2.562812 10 H 4.464962 3.483445 5.388796 4.309956 4.092795 11 H 3.913662 2.760336 4.569738 3.788682 3.476308 12 C 1.509371 2.537319 2.129200 2.141280 2.717798 13 C 2.508676 3.568906 3.208398 2.642675 3.894032 14 H 2.197170 2.869447 2.515483 3.074732 2.617688 15 H 3.488967 4.447012 4.107383 3.713320 4.599185 16 H 2.767835 3.862900 3.529334 2.455927 4.435468 6 7 8 9 10 6 H 0.000000 7 C 2.134820 0.000000 8 C 2.622050 1.316318 0.000000 9 H 3.071015 1.075091 2.073672 0.000000 10 H 3.693481 2.091212 1.073483 2.417851 0.000000 11 H 2.430995 2.094275 1.074805 3.043503 1.824419 12 C 3.458774 3.092938 4.339625 2.828274 5.006076 13 C 4.488705 3.693610 4.822183 3.173881 5.274197 14 H 3.808584 3.562006 4.871588 3.248221 5.555677 15 H 5.428595 4.488768 5.637609 3.791377 5.988398 16 H 4.655060 3.802666 4.727508 3.373224 5.096562 11 12 13 14 15 11 H 0.000000 12 C 4.938495 0.000000 13 C 5.547008 1.316552 0.000000 14 H 5.469673 1.077231 2.073146 0.000000 15 H 6.444066 2.092188 1.073465 2.416448 0.000000 16 H 5.414688 2.092281 1.074480 3.042308 1.825256 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 -0.663186 -0.921092 -0.478877 2 6 0 0.703176 -0.958120 0.260148 3 1 0 -1.014334 -1.941787 -0.603940 4 1 0 -0.522784 -0.494025 -1.464745 5 1 0 0.541202 -1.324220 1.270813 6 1 0 1.362518 -1.658872 -0.239873 7 6 0 1.349602 0.403904 0.309896 8 6 0 2.540268 0.682945 -0.177078 9 1 0 0.762784 1.179132 0.768684 10 1 0 2.954420 1.671984 -0.125649 11 1 0 3.151890 -0.064789 -0.648265 12 6 0 -1.696223 -0.133503 0.289719 13 6 0 -2.273068 0.971658 -0.133577 14 1 0 -1.954057 -0.533169 1.256267 15 1 0 -3.002816 1.491916 0.457294 16 1 0 -2.042246 1.399083 -1.091980 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0046686 1.9317318 1.6588134 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 217.6657711232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000760 -0.000341 -0.000402 Ang= 0.11 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=4722969. 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) = -231.692657027 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0018 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 -0.000408747 -0.000166481 0.000175778 2 6 0.000291510 -0.000154838 -0.000141165 3 1 0.000048992 -0.000038568 -0.000017337 4 1 -0.000000362 0.000014213 -0.000103209 5 1 0.000037197 0.000022116 0.000091126 6 1 0.000002875 0.000010586 0.000067571 7 6 -0.000087119 0.000054008 -0.000124003 8 6 0.000028682 -0.000041962 -0.000171374 9 1 -0.000031323 0.000061351 0.000101082 10 1 -0.000018441 0.000007015 0.000071792 11 1 -0.000007766 0.000005672 0.000039942 12 6 0.000178939 0.000149305 -0.000032525 13 6 0.000101957 0.000160664 -0.000074104 14 1 -0.000024080 -0.000046487 0.000042523 15 1 -0.000079191 -0.000016291 0.000052255 16 1 -0.000033123 -0.000020301 0.000021648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408747 RMS 0.000109674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211271 RMS 0.000062015 Search for a local minimum. Step number 9 out of a maximum of 78 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 7 8 9 DE= -1.04D-05 DEPred=-1.27D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 2.1572D+00 1.1587D-01 Trust test= 8.18D-01 RLast= 3.86D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00246 0.00288 0.00683 0.01747 0.02185 Eigenvalues --- 0.03144 0.03274 0.03322 0.03981 0.04200 Eigenvalues --- 0.05065 0.05436 0.05575 0.09079 0.09433 Eigenvalues --- 0.12705 0.12995 0.15842 0.15953 0.16001 Eigenvalues --- 0.16002 0.16044 0.16197 0.21088 0.22026 Eigenvalues --- 0.22462 0.23217 0.29957 0.31551 0.34626 Eigenvalues --- 0.35360 0.35446 0.35605 0.35759 0.36550 Eigenvalues --- 0.36627 0.36646 0.36800 0.36828 0.38886 Eigenvalues --- 0.62849 0.63514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.08135076D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80804 0.24776 -0.05580 Iteration 1 RMS(Cart)= 0.00447007 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93637 -0.00021 0.00032 -0.00135 -0.00104 2.93533 R2 2.05343 0.00000 -0.00009 0.00016 0.00007 2.05351 R3 2.04757 0.00009 0.00004 0.00018 0.00022 2.04779 R4 2.85230 -0.00009 -0.00023 -0.00014 -0.00037 2.85193 R5 2.05425 0.00010 0.00004 0.00015 0.00019 2.05445 R6 2.04912 -0.00001 -0.00010 0.00014 0.00004 2.04916 R7 2.85058 0.00001 0.00014 -0.00020 -0.00006 2.85051 R8 2.48748 0.00001 0.00005 -0.00008 -0.00003 2.48745 R9 2.03163 -0.00005 -0.00009 0.00015 0.00006 2.03168 R10 2.02859 0.00000 0.00002 -0.00003 -0.00001 2.02858 R11 2.03109 0.00000 -0.00002 0.00003 0.00001 2.03110 R12 2.48792 -0.00011 -0.00015 0.00007 -0.00008 2.48784 R13 2.03567 0.00002 0.00010 -0.00010 0.00000 2.03567 R14 2.02855 -0.00002 -0.00006 0.00004 -0.00001 2.02854 R15 2.03047 0.00000 0.00003 0.00000 0.00004 2.03051 A1 1.89285 -0.00002 0.00007 0.00006 0.00013 1.89298 A2 1.90518 0.00000 -0.00012 0.00066 0.00053 1.90572 A3 1.95204 0.00014 -0.00038 0.00045 0.00007 1.95212 A4 1.88324 0.00000 0.00058 -0.00105 -0.00047 1.88277 A5 1.90453 -0.00013 -0.00050 -0.00014 -0.00064 1.90389 A6 1.92446 0.00000 0.00038 -0.00003 0.00035 1.92481 A7 1.89567 -0.00001 -0.00006 0.00049 0.00044 1.89610 A8 1.90791 -0.00005 -0.00041 0.00058 0.00017 1.90808 A9 1.95087 0.00013 -0.00015 0.00016 0.00002 1.95089 A10 1.87725 -0.00001 0.00023 -0.00063 -0.00040 1.87685 A11 1.91482 0.00000 0.00063 -0.00056 0.00007 1.91489 A12 1.91574 -0.00008 -0.00024 -0.00007 -0.00030 1.91544 A13 2.17345 0.00004 -0.00004 0.00029 0.00025 2.17370 A14 2.01667 -0.00003 0.00006 -0.00024 -0.00018 2.01649 A15 2.09294 -0.00001 -0.00001 -0.00004 -0.00005 2.09289 A16 2.12535 0.00000 0.00007 -0.00011 -0.00004 2.12531 A17 2.12874 0.00000 -0.00004 0.00004 0.00000 2.12874 A18 2.02910 0.00000 -0.00003 0.00007 0.00004 2.02914 A19 2.18239 -0.00007 -0.00022 -0.00026 -0.00048 2.18191 A20 2.01210 0.00006 -0.00001 0.00042 0.00041 2.01251 A21 2.08869 0.00001 0.00022 -0.00016 0.00006 2.08875 A22 2.12671 -0.00003 -0.00003 0.00004 0.00001 2.12671 A23 2.12538 0.00002 -0.00004 0.00003 -0.00001 2.12537 A24 2.03109 0.00001 0.00008 -0.00007 0.00001 2.03110 D1 -1.16058 0.00003 -0.00115 -0.00581 -0.00696 -1.16754 D2 0.88300 0.00000 -0.00113 -0.00597 -0.00710 0.87590 D3 3.00754 -0.00004 -0.00180 -0.00555 -0.00736 3.00018 D4 3.07497 0.00004 -0.00182 -0.00495 -0.00677 3.06820 D5 -1.16463 0.00001 -0.00180 -0.00511 -0.00691 -1.17154 D6 0.95991 -0.00003 -0.00248 -0.00469 -0.00716 0.95274 D7 0.94052 -0.00006 -0.00196 -0.00567 -0.00763 0.93289 D8 2.98410 -0.00009 -0.00194 -0.00583 -0.00777 2.97633 D9 -1.17455 -0.00013 -0.00261 -0.00541 -0.00802 -1.18257 D10 2.04137 0.00004 0.00273 -0.00214 0.00059 2.04197 D11 -1.09553 0.00008 0.00405 -0.00179 0.00227 -1.09326 D12 -2.14754 0.00002 0.00225 -0.00187 0.00038 -2.14717 D13 0.99874 0.00006 0.00358 -0.00153 0.00205 1.00079 D14 -0.08202 -0.00006 0.00288 -0.00326 -0.00038 -0.08240 D15 3.06427 -0.00002 0.00421 -0.00291 0.00130 3.06556 D16 -2.12729 0.00006 -0.00176 0.00516 0.00340 -2.12389 D17 0.99788 0.00010 -0.00163 0.00619 0.00456 1.00244 D18 2.05197 -0.00002 -0.00202 0.00481 0.00279 2.05476 D19 -1.10605 0.00002 -0.00189 0.00584 0.00395 -1.10210 D20 -0.00726 0.00004 -0.00253 0.00595 0.00342 -0.00385 D21 3.11791 0.00008 -0.00241 0.00698 0.00458 3.12248 D22 3.13131 0.00009 0.00069 0.00093 0.00161 3.13292 D23 -0.00985 -0.00001 -0.00070 0.00101 0.00032 -0.00954 D24 0.00681 0.00004 0.00055 -0.00015 0.00041 0.00721 D25 -3.13435 -0.00006 -0.00083 -0.00006 -0.00089 -3.13524 D26 -3.14082 0.00010 0.00117 0.00123 0.00240 -3.13841 D27 0.00628 -0.00002 -0.00031 -0.00025 -0.00056 0.00573 D28 -0.00411 0.00006 -0.00021 0.00087 0.00066 -0.00345 D29 -3.14019 -0.00006 -0.00169 -0.00061 -0.00230 3.14069 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.012953 0.001800 NO RMS Displacement 0.004473 0.001200 NO Predicted change in Energy=-2.543718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540803 0.565642 -0.567393 2 6 0 -0.646566 0.803503 0.405409 3 1 0 1.139844 1.471414 -0.607103 4 1 0 0.154186 0.378682 -1.562308 5 1 0 -0.253340 0.915634 1.412747 6 1 0 -1.144479 1.730639 0.143964 7 6 0 -1.636260 -0.334279 0.369217 8 6 0 -2.911179 -0.205261 0.068250 9 1 0 -1.234736 -1.305237 0.597042 10 1 0 -3.575381 -1.048350 0.048439 11 1 0 -3.345858 0.748313 -0.170427 12 6 0 1.411833 -0.582817 -0.120216 13 6 0 1.597358 -1.697661 -0.795422 14 1 0 1.898957 -0.448093 0.831092 15 1 0 2.227451 -2.484835 -0.427110 16 1 0 1.127666 -1.867825 -1.746727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553308 0.000000 3 H 1.086669 2.159293 0.000000 4 H 1.083644 2.166469 1.754424 0.000000 5 H 2.161970 1.087166 2.515880 3.050467 0.000000 6 H 2.168738 1.084368 2.418560 2.534893 1.751620 7 C 2.535093 1.508427 3.452605 2.728516 2.136282 8 C 3.593677 2.501950 4.436004 3.520819 3.182481 9 H 2.829953 2.197601 3.846867 3.070420 2.561402 10 H 4.463988 3.483496 5.386306 4.305878 4.093229 11 H 3.911149 2.760582 4.564546 3.784741 3.478233 12 C 1.509178 2.536764 2.128591 2.141445 2.714431 13 C 2.508156 3.568334 3.207463 2.642359 3.889782 14 H 2.197271 2.868342 2.515783 3.075085 2.613515 15 H 3.488534 4.445922 4.106969 3.713063 4.593756 16 H 2.767127 3.862069 3.528371 2.455293 4.431376 6 7 8 9 10 6 H 0.000000 7 C 2.134590 0.000000 8 C 2.621959 1.316300 0.000000 9 H 3.070825 1.075121 2.073651 0.000000 10 H 3.693398 2.091169 1.073478 2.417762 0.000000 11 H 2.431024 2.094265 1.074810 3.043503 1.824440 12 C 3.457832 3.097126 4.343559 2.835609 5.011733 13 C 4.489249 3.697496 4.827017 3.180206 5.281186 14 H 3.805460 3.567077 4.876300 3.257224 5.562484 15 H 5.428284 4.493027 5.643347 3.798300 5.996874 16 H 4.656855 3.803717 4.729749 3.375011 5.100275 11 12 13 14 15 11 H 0.000000 12 C 4.940653 0.000000 13 C 5.550567 1.316510 0.000000 14 H 5.471975 1.077231 2.073144 0.000000 15 H 6.448326 2.092150 1.073459 2.416464 0.000000 16 H 5.416762 2.092255 1.074499 3.042314 1.825272 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 -0.661811 -0.917909 -0.480728 2 6 0 0.701936 -0.956275 0.261895 3 1 0 -1.011493 -1.938497 -0.610999 4 1 0 -0.519542 -0.486909 -1.464742 5 1 0 0.536837 -1.319902 1.273056 6 1 0 1.361263 -1.659553 -0.234635 7 6 0 1.351380 0.404331 0.310122 8 6 0 2.542464 0.680566 -0.177383 9 1 0 0.766712 1.180946 0.769378 10 1 0 2.959173 1.668506 -0.125594 11 1 0 3.152360 -0.068735 -0.648329 12 6 0 -1.698249 -0.135551 0.288251 13 6 0 -2.275644 0.970244 -0.132499 14 1 0 -1.957055 -0.538514 1.253170 15 1 0 -3.006404 1.488218 0.459116 16 1 0 -2.042311 1.402002 -1.088369 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0228009 1.9284425 1.6576223 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 217.6546655237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000398 0.000138 0.000049 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692659649 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0018 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 -0.000076843 0.000036684 0.000018693 2 6 0.000031966 -0.000009765 -0.000066339 3 1 0.000019380 -0.000005009 -0.000004210 4 1 0.000008148 0.000006487 -0.000003594 5 1 0.000020776 -0.000001566 0.000012835 6 1 -0.000005275 0.000001051 0.000035326 7 6 -0.000022352 -0.000024560 0.000045939 8 6 0.000007386 -0.000010133 -0.000091304 9 1 -0.000020370 0.000040120 0.000054992 10 1 -0.000006858 -0.000002356 -0.000000311 11 1 -0.000002437 0.000001390 0.000028619 12 6 0.000016126 -0.000055262 -0.000047807 13 6 -0.000034377 -0.000020872 0.000022701 14 1 0.000014052 0.000011044 -0.000000562 15 1 0.000004188 0.000014556 0.000000709 16 1 0.000046488 0.000018191 -0.000005686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091304 RMS 0.000030268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067457 RMS 0.000022875 Search for a local minimum. Step number 10 out of a maximum of 78 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 7 8 9 10 DE= -2.62D-06 DEPred=-2.54D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 2.1572D+00 7.3467D-02 Trust test= 1.03D+00 RLast= 2.45D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00247 0.00328 0.00563 0.01793 0.02206 Eigenvalues --- 0.03222 0.03260 0.03312 0.04145 0.04197 Eigenvalues --- 0.05048 0.05289 0.05500 0.08990 0.09420 Eigenvalues --- 0.12692 0.12976 0.15783 0.15963 0.16001 Eigenvalues --- 0.16007 0.16031 0.16238 0.20705 0.22078 Eigenvalues --- 0.22550 0.23016 0.29908 0.31541 0.34584 Eigenvalues --- 0.35362 0.35461 0.35603 0.35841 0.36545 Eigenvalues --- 0.36618 0.36639 0.36800 0.36818 0.39086 Eigenvalues --- 0.62861 0.63460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.47828586D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21253 -0.16448 -0.07235 0.02430 Iteration 1 RMS(Cart)= 0.00296471 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93533 0.00001 -0.00027 -0.00021 -0.00048 2.93485 R2 2.05351 0.00001 0.00004 0.00003 0.00007 2.05358 R3 2.04779 0.00000 0.00002 0.00005 0.00007 2.04786 R4 2.85193 0.00004 0.00001 -0.00012 -0.00012 2.85182 R5 2.05445 0.00002 0.00002 0.00008 0.00011 2.05455 R6 2.04916 -0.00001 0.00004 -0.00003 0.00001 2.04916 R7 2.85051 0.00003 -0.00005 0.00011 0.00006 2.85058 R8 2.48745 0.00002 -0.00002 0.00003 0.00001 2.48745 R9 2.03168 -0.00003 0.00003 -0.00003 0.00000 2.03168 R10 2.02858 0.00001 -0.00001 0.00002 0.00001 2.02859 R11 2.03110 0.00000 0.00001 -0.00002 -0.00001 2.03108 R12 2.48784 -0.00002 0.00003 -0.00010 -0.00006 2.48778 R13 2.03567 0.00001 -0.00004 0.00005 0.00002 2.03569 R14 2.02854 -0.00001 0.00001 -0.00004 -0.00002 2.02852 R15 2.03051 -0.00002 0.00000 0.00000 0.00000 2.03051 A1 1.89298 -0.00002 0.00003 0.00028 0.00031 1.89329 A2 1.90572 0.00000 0.00012 0.00010 0.00023 1.90595 A3 1.95212 0.00006 0.00004 -0.00013 -0.00009 1.95203 A4 1.88277 0.00000 -0.00023 0.00000 -0.00023 1.88253 A5 1.90389 -0.00003 0.00007 -0.00029 -0.00022 1.90367 A6 1.92481 -0.00002 -0.00004 0.00005 0.00001 1.92482 A7 1.89610 -0.00001 0.00011 0.00006 0.00017 1.89627 A8 1.90808 -0.00002 0.00019 -0.00007 0.00013 1.90821 A9 1.95089 0.00007 -0.00003 0.00005 0.00002 1.95091 A10 1.87685 0.00000 -0.00014 -0.00013 -0.00027 1.87658 A11 1.91489 -0.00002 -0.00015 0.00008 -0.00007 1.91482 A12 1.91544 -0.00002 0.00001 0.00000 0.00001 1.91545 A13 2.17370 0.00000 0.00004 0.00008 0.00013 2.17383 A14 2.01649 -0.00001 -0.00005 -0.00007 -0.00012 2.01637 A15 2.09289 0.00000 0.00001 -0.00002 -0.00001 2.09289 A16 2.12531 0.00001 -0.00003 0.00007 0.00004 2.12534 A17 2.12874 -0.00001 0.00001 -0.00006 -0.00005 2.12869 A18 2.02914 0.00000 0.00002 0.00000 0.00001 2.02915 A19 2.18191 0.00005 -0.00008 -0.00004 -0.00012 2.18179 A20 2.01251 -0.00003 0.00010 -0.00002 0.00008 2.01258 A21 2.08875 -0.00002 -0.00002 0.00006 0.00005 2.08880 A22 2.12671 -0.00002 0.00004 -0.00010 -0.00006 2.12665 A23 2.12537 0.00001 -0.00003 0.00005 0.00003 2.12539 A24 2.03110 0.00000 -0.00001 0.00004 0.00003 2.03113 D1 -1.16754 0.00001 -0.00117 0.00169 0.00052 -1.16702 D2 0.87590 0.00000 -0.00117 0.00153 0.00036 0.87626 D3 3.00018 0.00000 -0.00104 0.00152 0.00048 3.00066 D4 3.06820 0.00002 -0.00098 0.00148 0.00050 3.06871 D5 -1.17154 0.00000 -0.00098 0.00132 0.00034 -1.17120 D6 0.95274 0.00001 -0.00085 0.00131 0.00046 0.95320 D7 0.93289 0.00000 -0.00104 0.00143 0.00039 0.93328 D8 2.97633 -0.00001 -0.00104 0.00127 0.00024 2.97656 D9 -1.18257 -0.00001 -0.00091 0.00126 0.00035 -1.18222 D10 2.04197 0.00003 -0.00128 0.00216 0.00088 2.04284 D11 -1.09326 0.00002 -0.00109 0.00174 0.00065 -1.09261 D12 -2.14717 0.00003 -0.00117 0.00222 0.00106 -2.14611 D13 1.00079 0.00001 -0.00098 0.00181 0.00083 1.00162 D14 -0.08240 0.00000 -0.00143 0.00208 0.00064 -0.08176 D15 3.06556 -0.00001 -0.00125 0.00166 0.00042 3.06598 D16 -2.12389 0.00004 0.00185 0.00415 0.00600 -2.11789 D17 1.00244 0.00004 0.00190 0.00407 0.00597 1.00841 D18 2.05476 0.00002 0.00183 0.00398 0.00582 2.06057 D19 -1.10210 0.00002 0.00189 0.00390 0.00579 -1.09631 D20 -0.00385 0.00004 0.00209 0.00409 0.00618 0.00233 D21 3.12248 0.00004 0.00214 0.00401 0.00615 3.12863 D22 3.13292 0.00000 0.00000 0.00019 0.00019 3.13311 D23 -0.00954 -0.00003 0.00012 -0.00102 -0.00089 -0.01043 D24 0.00721 0.00000 -0.00005 0.00027 0.00022 0.00744 D25 -3.13524 -0.00002 0.00007 -0.00093 -0.00086 -3.13610 D26 -3.13841 -0.00001 0.00034 -0.00051 -0.00017 -3.13859 D27 0.00573 0.00003 0.00009 0.00042 0.00051 0.00624 D28 -0.00345 0.00000 0.00015 -0.00009 0.00006 -0.00339 D29 3.14069 0.00005 -0.00011 0.00085 0.00074 3.14144 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015263 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-6.122923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540060 0.565693 -0.567028 2 6 0 -0.646116 0.803803 0.406763 3 1 0 1.139612 1.471142 -0.607394 4 1 0 0.152658 0.378957 -1.561722 5 1 0 -0.252012 0.916216 1.413787 6 1 0 -1.144261 1.730951 0.145786 7 6 0 -1.635947 -0.333944 0.371851 8 6 0 -2.909801 -0.206086 0.065903 9 1 0 -1.235315 -1.303975 0.605120 10 1 0 -3.574084 -1.049151 0.047477 11 1 0 -3.343680 0.746652 -0.177495 12 6 0 1.411085 -0.582994 -0.120641 13 6 0 1.596276 -1.697434 -0.796542 14 1 0 1.898651 -0.448756 0.830520 15 1 0 2.226507 -2.484793 -0.428901 16 1 0 1.126669 -1.866812 -1.748030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553054 0.000000 3 H 1.086706 2.159324 0.000000 4 H 1.083682 2.166441 1.754335 0.000000 5 H 2.161914 1.087222 2.515896 3.050583 0.000000 6 H 2.168609 1.084371 2.418854 2.534850 1.751494 7 C 2.534925 1.508460 3.452678 2.728743 2.136307 8 C 3.591349 2.502066 4.434430 3.517114 3.184368 9 H 2.832233 2.197550 3.848603 3.074724 2.559311 10 H 4.462233 3.483608 5.385134 4.303210 4.094586 11 H 3.907418 2.760702 4.561755 3.778314 3.481284 12 C 1.509116 2.536422 2.128404 2.141426 2.714405 13 C 2.507990 3.568256 3.206898 2.642145 3.890101 14 H 2.197275 2.867806 2.515899 3.075130 2.613178 15 H 3.488359 4.445802 4.106413 3.712842 4.594063 16 H 2.766940 3.862393 3.527486 2.454972 4.432053 6 7 8 9 10 6 H 0.000000 7 C 2.134631 0.000000 8 C 2.622141 1.316304 0.000000 9 H 3.070839 1.075118 2.073648 0.000000 10 H 3.693599 2.091200 1.073485 2.417797 0.000000 11 H 2.431213 2.094235 1.074804 3.043477 1.824447 12 C 3.457617 3.096607 4.341303 2.837248 5.009738 13 C 4.489136 3.697501 4.824175 3.183925 5.278756 14 H 3.805167 3.566082 4.874909 3.256371 5.560977 15 H 5.428152 4.492872 5.640833 3.801019 5.994569 16 H 4.656990 3.804684 4.726674 3.381282 5.097989 11 12 13 14 15 11 H 0.000000 12 C 4.937507 0.000000 13 C 5.546164 1.316477 0.000000 14 H 5.470569 1.077241 2.073151 0.000000 15 H 6.444565 2.092074 1.073446 2.416418 0.000000 16 H 5.411173 2.092241 1.074499 3.042328 1.825280 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 -0.661068 -0.917418 -0.481304 2 6 0 0.701873 -0.957094 0.262197 3 1 0 -1.011380 -1.937648 -0.612993 4 1 0 -0.518103 -0.485517 -1.464864 5 1 0 0.536096 -1.322141 1.272796 6 1 0 1.361498 -1.659878 -0.234644 7 6 0 1.351596 0.403328 0.312836 8 6 0 2.540405 0.681641 -0.179031 9 1 0 0.768987 1.178038 0.777882 10 1 0 2.957383 1.669357 -0.125039 11 1 0 3.148480 -0.065911 -0.655072 12 6 0 -1.697666 -0.135514 0.287800 13 6 0 -2.274894 0.970444 -0.132650 14 1 0 -1.956900 -0.539035 1.252381 15 1 0 -3.005918 1.488051 0.458934 16 1 0 -2.041619 1.402366 -1.088461 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0155088 1.9297743 1.6588014 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 217.6696900992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000339 -0.000011 -0.000036 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692660566 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0018 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 0.000040425 0.000054841 -0.000063342 2 6 -0.000091282 0.000064942 0.000035149 3 1 -0.000014930 0.000004560 0.000022608 4 1 -0.000006772 -0.000004532 0.000037101 5 1 0.000016679 -0.000016774 -0.000028581 6 1 -0.000010443 -0.000004319 0.000001708 7 6 0.000007286 -0.000038999 0.000057700 8 6 0.000003687 0.000016870 0.000005038 9 1 -0.000023967 0.000025363 0.000011487 10 1 0.000006032 -0.000002699 -0.000026278 11 1 0.000001266 0.000000742 -0.000007818 12 6 0.000031498 -0.000073540 -0.000060677 13 6 0.000025377 -0.000030797 -0.000003921 14 1 -0.000005931 0.000004744 0.000002498 15 1 0.000004032 -0.000002969 0.000000666 16 1 0.000017040 0.000002565 0.000016662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091282 RMS 0.000030914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110302 RMS 0.000031798 Search for a local minimum. Step number 11 out of a maximum of 78 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 7 8 9 10 11 DE= -9.17D-07 DEPred=-6.12D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.49D-02 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00211 0.00302 0.00349 0.01821 0.02222 Eigenvalues --- 0.03241 0.03299 0.03546 0.04188 0.04213 Eigenvalues --- 0.05048 0.05431 0.05582 0.09249 0.09498 Eigenvalues --- 0.12701 0.13005 0.15722 0.15972 0.16001 Eigenvalues --- 0.16012 0.16028 0.16264 0.20078 0.22132 Eigenvalues --- 0.22391 0.23356 0.30113 0.31601 0.34589 Eigenvalues --- 0.35356 0.35466 0.35605 0.36436 0.36547 Eigenvalues --- 0.36619 0.36642 0.36800 0.36836 0.42070 Eigenvalues --- 0.62863 0.63995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.46050163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56551 -0.46970 -0.06645 -0.04241 0.01305 Iteration 1 RMS(Cart)= 0.00341938 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93485 0.00011 -0.00040 0.00023 -0.00017 2.93468 R2 2.05358 -0.00001 0.00006 -0.00001 0.00005 2.05363 R3 2.04786 -0.00003 0.00005 -0.00006 -0.00001 2.04785 R4 2.85182 0.00010 -0.00006 0.00021 0.00015 2.85196 R5 2.05455 -0.00002 0.00007 -0.00006 0.00001 2.05456 R6 2.04916 0.00000 0.00002 0.00000 0.00002 2.04918 R7 2.85058 0.00000 0.00001 0.00000 0.00001 2.85059 R8 2.48745 0.00000 -0.00001 -0.00001 -0.00002 2.48744 R9 2.03168 -0.00003 0.00001 -0.00004 -0.00003 2.03165 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48778 0.00003 -0.00001 0.00000 -0.00001 2.48777 R13 2.03569 0.00000 -0.00001 0.00003 0.00002 2.03571 R14 2.02852 0.00000 -0.00001 0.00001 0.00001 2.02852 R15 2.03051 -0.00002 0.00000 -0.00003 -0.00003 2.03048 A1 1.89329 -0.00006 0.00018 -0.00022 -0.00003 1.89325 A2 1.90595 -0.00003 0.00019 -0.00022 -0.00003 1.90591 A3 1.95203 0.00011 -0.00002 0.00031 0.00029 1.95232 A4 1.88253 0.00003 -0.00026 0.00019 -0.00007 1.88246 A5 1.90367 -0.00002 -0.00007 -0.00006 -0.00013 1.90354 A6 1.92482 -0.00003 -0.00003 -0.00001 -0.00004 1.92479 A7 1.89627 -0.00002 0.00015 -0.00011 0.00004 1.89631 A8 1.90821 -0.00002 0.00017 -0.00012 0.00005 1.90826 A9 1.95091 0.00005 0.00000 0.00001 0.00001 1.95092 A10 1.87658 0.00001 -0.00023 0.00015 -0.00007 1.87650 A11 1.91482 -0.00001 -0.00013 0.00016 0.00003 1.91485 A12 1.91545 -0.00002 0.00002 -0.00008 -0.00006 1.91539 A13 2.17383 -0.00004 0.00009 -0.00018 -0.00009 2.17373 A14 2.01637 0.00003 -0.00009 0.00018 0.00008 2.01646 A15 2.09289 0.00001 0.00000 0.00000 0.00000 2.09288 A16 2.12534 0.00000 0.00001 0.00002 0.00003 2.12537 A17 2.12869 0.00000 -0.00002 -0.00002 -0.00004 2.12865 A18 2.02915 0.00000 0.00002 0.00000 0.00002 2.02917 A19 2.18179 0.00009 -0.00010 0.00028 0.00018 2.18197 A20 2.01258 -0.00005 0.00009 -0.00020 -0.00011 2.01247 A21 2.08880 -0.00004 0.00001 -0.00008 -0.00007 2.08873 A22 2.12665 0.00000 -0.00002 -0.00002 -0.00004 2.12662 A23 2.12539 0.00001 0.00000 0.00003 0.00003 2.12543 A24 2.03113 0.00000 0.00001 -0.00001 0.00000 2.03114 D1 -1.16702 0.00000 -0.00019 0.00011 -0.00008 -1.16710 D2 0.87626 -0.00001 -0.00028 0.00017 -0.00011 0.87615 D3 3.00066 -0.00001 -0.00013 -0.00001 -0.00014 3.00052 D4 3.06871 0.00001 -0.00008 0.00013 0.00005 3.06875 D5 -1.17120 0.00001 -0.00017 0.00019 0.00001 -1.17119 D6 0.95320 0.00001 -0.00002 0.00001 -0.00002 0.95318 D7 0.93328 0.00000 -0.00017 0.00009 -0.00008 0.93320 D8 2.97656 0.00000 -0.00026 0.00014 -0.00011 2.97645 D9 -1.18222 0.00000 -0.00011 -0.00004 -0.00014 -1.18237 D10 2.04284 0.00002 -0.00018 0.00148 0.00130 2.04414 D11 -1.09261 0.00001 -0.00028 0.00132 0.00104 -1.09157 D12 -2.14611 0.00001 -0.00001 0.00136 0.00135 -2.14476 D13 1.00162 0.00000 -0.00011 0.00120 0.00110 1.00272 D14 -0.08176 0.00001 -0.00039 0.00156 0.00117 -0.08059 D15 3.06598 0.00000 -0.00049 0.00140 0.00091 3.06689 D16 -2.11789 0.00002 0.00429 0.00287 0.00716 -2.11073 D17 1.00841 0.00001 0.00429 0.00207 0.00636 1.01478 D18 2.06057 0.00002 0.00419 0.00290 0.00708 2.06766 D19 -1.09631 0.00001 0.00419 0.00210 0.00629 -1.09002 D20 0.00233 0.00002 0.00453 0.00266 0.00719 0.00952 D21 3.12863 0.00001 0.00453 0.00187 0.00640 3.13503 D22 3.13311 -0.00003 0.00009 -0.00114 -0.00105 3.13206 D23 -0.01043 0.00000 -0.00042 -0.00010 -0.00052 -0.01095 D24 0.00744 -0.00002 0.00008 -0.00031 -0.00023 0.00721 D25 -3.13610 0.00001 -0.00042 0.00073 0.00030 -3.13580 D26 -3.13859 0.00000 0.00001 -0.00005 -0.00005 -3.13863 D27 0.00624 0.00000 0.00034 -0.00066 -0.00032 0.00592 D28 -0.00339 0.00000 0.00011 0.00011 0.00022 -0.00316 D29 3.14144 0.00001 0.00044 -0.00049 -0.00005 3.14139 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.017004 0.001800 NO RMS Displacement 0.003420 0.001200 NO Predicted change in Energy=-4.713040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538919 0.565466 -0.566589 2 6 0 -0.645819 0.804013 0.408699 3 1 0 1.138566 1.470840 -0.607976 4 1 0 0.150103 0.378676 -1.560713 5 1 0 -0.250365 0.916539 1.415188 6 1 0 -1.144131 1.731240 0.148278 7 6 0 -1.636008 -0.333476 0.375288 8 6 0 -2.908531 -0.206446 0.063549 9 1 0 -1.236680 -1.302674 0.614117 10 1 0 -3.572990 -1.049380 0.045556 11 1 0 -3.340974 0.745422 -0.185742 12 6 0 1.410661 -0.583257 -0.121425 13 6 0 1.596027 -1.697256 -0.797990 14 1 0 1.898859 -0.449251 0.829455 15 1 0 2.226834 -2.484484 -0.431049 16 1 0 1.125831 -1.866503 -1.749192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552964 0.000000 3 H 1.086734 2.159240 0.000000 4 H 1.083675 2.166330 1.754306 0.000000 5 H 2.161865 1.087229 2.515864 3.050518 0.000000 6 H 2.168576 1.084382 2.418767 2.534782 1.751461 7 C 2.534864 1.508467 3.452626 2.728635 2.136337 8 C 3.588571 2.502004 4.432068 3.512241 3.186514 9 H 2.834920 2.197600 3.850674 3.078960 2.557233 10 H 4.459848 3.483571 5.383064 4.298937 4.096409 11 H 3.902691 2.760553 4.557498 3.769969 3.484841 12 C 1.509195 2.536663 2.128399 2.141465 2.714696 13 C 2.508174 3.569078 3.206589 2.642335 3.890919 14 H 2.197277 2.867593 2.516149 3.075144 2.612974 15 H 3.488499 4.446518 4.106120 3.713036 4.594787 16 H 2.767217 3.863533 3.527094 2.455279 4.433118 6 7 8 9 10 6 H 0.000000 7 C 2.134603 0.000000 8 C 2.622005 1.316296 0.000000 9 H 3.070864 1.075103 2.073627 0.000000 10 H 3.693474 2.091206 1.073484 2.417801 0.000000 11 H 2.430951 2.094203 1.074804 3.043439 1.824458 12 C 3.457831 3.096983 4.339542 2.840247 5.008186 13 C 4.489819 3.698990 4.822428 3.189667 5.277315 14 H 3.805040 3.565803 4.874071 3.256733 5.560196 15 H 5.428753 4.494281 5.639686 3.805914 5.993716 16 H 4.657990 3.806748 4.724182 3.388892 5.095853 11 12 13 14 15 11 H 0.000000 12 C 4.934324 0.000000 13 C 5.542157 1.316471 0.000000 14 H 5.469343 1.077250 2.073114 0.000000 15 H 6.441502 2.092049 1.073448 2.416322 0.000000 16 H 5.405448 2.092241 1.074483 3.042301 1.825270 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 -0.659884 -0.916500 -0.482130 2 6 0 0.702201 -0.957811 0.262661 3 1 0 -1.010272 -1.936452 -0.615983 4 1 0 -0.515746 -0.482997 -1.464805 5 1 0 0.535323 -1.324543 1.272476 6 1 0 1.362187 -1.659942 -0.234647 7 6 0 1.352291 0.402330 0.316229 8 6 0 2.538440 0.682800 -0.180786 9 1 0 0.772028 1.175079 0.787397 10 1 0 2.955475 1.670407 -0.125274 11 1 0 3.143966 -0.062722 -0.663217 12 6 0 -1.697447 -0.135768 0.287018 13 6 0 -2.275176 0.970204 -0.132684 14 1 0 -1.957138 -0.540448 1.251000 15 1 0 -3.006864 1.486733 0.459028 16 1 0 -2.041514 1.403353 -1.087826 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0095857 1.9303094 1.6595620 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 217.6710400565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000465 -0.000004 -0.000113 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661086 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0018 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 0.000105897 0.000032592 -0.000113565 2 6 -0.000131689 0.000073596 0.000120178 3 1 -0.000019054 -0.000004526 0.000029757 4 1 -0.000010574 -0.000009191 0.000035500 5 1 0.000009268 -0.000010033 -0.000036989 6 1 0.000002476 -0.000012484 -0.000022447 7 6 0.000041832 -0.000037408 0.000021802 8 6 0.000000519 0.000011877 -0.000016599 9 1 -0.000017053 0.000009540 0.000000738 10 1 0.000000012 0.000001495 -0.000004228 11 1 -0.000003330 0.000002490 0.000007618 12 6 0.000011832 -0.000039242 -0.000033022 13 6 -0.000005817 -0.000027387 0.000007623 14 1 -0.000007537 0.000003338 0.000002334 15 1 0.000009768 0.000002375 -0.000004845 16 1 0.000013449 0.000002968 0.000006145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131689 RMS 0.000039759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124744 RMS 0.000022049 Search for a local minimum. Step number 12 out of a maximum of 78 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 7 8 9 10 11 12 DE= -5.20D-07 DEPred=-4.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.69D-02 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00212 0.00285 0.00345 0.01799 0.02205 Eigenvalues --- 0.03225 0.03303 0.03568 0.04146 0.04245 Eigenvalues --- 0.04982 0.05467 0.05561 0.09247 0.09613 Eigenvalues --- 0.12677 0.13023 0.15719 0.15979 0.16001 Eigenvalues --- 0.16017 0.16031 0.16250 0.20670 0.22155 Eigenvalues --- 0.22482 0.23229 0.30308 0.31621 0.34350 Eigenvalues --- 0.35352 0.35468 0.35619 0.36418 0.36548 Eigenvalues --- 0.36620 0.36644 0.36800 0.36837 0.39729 Eigenvalues --- 0.62872 0.63937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.15976477D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28572 -0.29072 -0.13892 0.11835 0.02557 Iteration 1 RMS(Cart)= 0.00120573 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93468 0.00012 0.00017 0.00019 0.00036 2.93504 R2 2.05363 -0.00002 -0.00001 -0.00003 -0.00004 2.05359 R3 2.04785 -0.00003 -0.00004 -0.00002 -0.00006 2.04778 R4 2.85196 0.00005 0.00009 0.00003 0.00012 2.85208 R5 2.05456 -0.00003 -0.00002 -0.00005 -0.00008 2.05449 R6 2.04918 -0.00001 -0.00001 -0.00001 -0.00002 2.04916 R7 2.85059 -0.00001 0.00003 -0.00006 -0.00003 2.85056 R8 2.48744 0.00001 0.00000 0.00001 0.00001 2.48745 R9 2.03165 -0.00001 -0.00003 0.00000 -0.00004 2.03161 R10 2.02859 0.00000 0.00000 -0.00001 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00001 0.00000 2.03109 R12 2.48777 0.00002 0.00000 0.00001 0.00001 2.48778 R13 2.03571 0.00000 0.00001 0.00000 0.00001 2.03572 R14 2.02852 0.00000 0.00000 0.00001 0.00000 2.02853 R15 2.03048 -0.00001 -0.00001 -0.00002 -0.00003 2.03045 A1 1.89325 -0.00003 0.00000 -0.00022 -0.00022 1.89303 A2 1.90591 -0.00002 -0.00012 -0.00001 -0.00013 1.90578 A3 1.95232 0.00004 -0.00003 0.00014 0.00012 1.95243 A4 1.88246 0.00002 0.00014 0.00010 0.00023 1.88269 A5 1.90354 0.00000 0.00005 -0.00002 0.00002 1.90356 A6 1.92479 -0.00001 -0.00003 0.00001 -0.00002 1.92477 A7 1.89631 -0.00001 -0.00006 -0.00002 -0.00008 1.89623 A8 1.90826 -0.00001 -0.00002 -0.00012 -0.00015 1.90812 A9 1.95092 0.00000 -0.00007 -0.00006 -0.00013 1.95079 A10 1.87650 0.00001 0.00007 0.00012 0.00019 1.87670 A11 1.91485 0.00001 0.00008 0.00008 0.00016 1.91501 A12 1.91539 0.00000 0.00001 0.00000 0.00001 1.91541 A13 2.17373 -0.00004 -0.00008 -0.00009 -0.00018 2.17356 A14 2.01646 0.00003 0.00006 0.00011 0.00017 2.01662 A15 2.09288 0.00001 0.00002 0.00000 0.00001 2.09290 A16 2.12537 0.00000 0.00002 0.00000 0.00002 2.12539 A17 2.12865 0.00000 -0.00002 0.00001 -0.00001 2.12864 A18 2.02917 0.00000 0.00000 -0.00001 -0.00001 2.02916 A19 2.18197 0.00005 0.00007 0.00011 0.00018 2.18215 A20 2.01247 -0.00003 -0.00009 -0.00005 -0.00014 2.01233 A21 2.08873 -0.00002 0.00002 -0.00006 -0.00004 2.08870 A22 2.12662 0.00000 0.00000 -0.00003 -0.00002 2.12659 A23 2.12543 0.00000 -0.00002 0.00005 0.00003 2.12545 A24 2.03114 0.00000 0.00002 -0.00002 -0.00001 2.03113 D1 -1.16710 0.00000 0.00084 0.00023 0.00107 -1.16602 D2 0.87615 0.00000 0.00088 0.00030 0.00118 0.87733 D3 3.00052 0.00000 0.00083 0.00018 0.00101 3.00153 D4 3.06875 0.00000 0.00075 0.00025 0.00100 3.06975 D5 -1.17119 0.00001 0.00078 0.00032 0.00110 -1.17009 D6 0.95318 0.00000 0.00073 0.00020 0.00093 0.95411 D7 0.93320 0.00001 0.00088 0.00015 0.00103 0.93423 D8 2.97645 0.00001 0.00092 0.00021 0.00113 2.97758 D9 -1.18237 0.00000 0.00087 0.00009 0.00096 -1.18140 D10 2.04414 0.00001 0.00013 0.00105 0.00117 2.04531 D11 -1.09157 0.00001 0.00011 0.00103 0.00114 -1.09043 D12 -2.14476 -0.00001 0.00014 0.00084 0.00098 -2.14378 D13 1.00272 -0.00001 0.00012 0.00083 0.00095 1.00367 D14 -0.08059 0.00001 0.00031 0.00095 0.00126 -0.07932 D15 3.06689 0.00001 0.00030 0.00094 0.00123 3.06812 D16 -2.11073 0.00000 0.00179 -0.00018 0.00161 -2.10912 D17 1.01478 0.00000 0.00129 0.00024 0.00153 1.01631 D18 2.06766 0.00001 0.00185 -0.00016 0.00169 2.06935 D19 -1.09002 0.00001 0.00136 0.00025 0.00161 -1.08841 D20 0.00952 -0.00001 0.00172 -0.00037 0.00135 0.01087 D21 3.13503 -0.00001 0.00122 0.00005 0.00127 3.13630 D22 3.13206 0.00000 -0.00056 0.00053 -0.00003 3.13203 D23 -0.01095 -0.00001 -0.00037 -0.00005 -0.00042 -0.01137 D24 0.00721 0.00000 -0.00005 0.00010 0.00005 0.00726 D25 -3.13580 -0.00001 0.00014 -0.00048 -0.00034 -3.13614 D26 -3.13863 -0.00001 -0.00011 -0.00013 -0.00025 -3.13888 D27 0.00592 0.00001 0.00004 0.00001 0.00005 0.00596 D28 -0.00316 -0.00001 -0.00009 -0.00012 -0.00021 -0.00338 D29 3.14139 0.00001 0.00006 0.00002 0.00008 3.14147 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005790 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-9.055259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538768 0.565421 -0.566453 2 6 0 -0.645937 0.804470 0.409057 3 1 0 1.138710 1.470588 -0.607597 4 1 0 0.149679 0.378900 -1.560483 5 1 0 -0.250206 0.917739 1.415310 6 1 0 -1.144420 1.731394 0.147930 7 6 0 -1.635873 -0.333245 0.376450 8 6 0 -2.908063 -0.206725 0.063123 9 1 0 -1.236774 -1.302045 0.617181 10 1 0 -3.572502 -1.049685 0.045714 11 1 0 -3.340319 0.744805 -0.187785 12 6 0 1.410127 -0.583785 -0.121578 13 6 0 1.596064 -1.697312 -0.798770 14 1 0 1.897584 -0.450461 0.829783 15 1 0 2.226760 -2.484685 -0.431943 16 1 0 1.126704 -1.865906 -1.750485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553154 0.000000 3 H 1.086715 2.159227 0.000000 4 H 1.083641 2.166380 1.754411 0.000000 5 H 2.161941 1.087188 2.515329 3.050508 0.000000 6 H 2.168630 1.084371 2.418992 2.534286 1.751543 7 C 2.534902 1.508453 3.452603 2.728929 2.136413 8 C 3.587927 2.501880 4.431661 3.511245 3.187010 9 H 2.835660 2.197682 3.851038 3.080593 2.556905 10 H 4.459356 3.483489 5.382761 4.298297 4.096853 11 H 3.901651 2.760339 4.556830 3.768059 3.485487 12 C 1.509256 2.536971 2.128457 2.141481 2.715382 13 C 2.508348 3.569920 3.206448 2.642517 3.892216 14 H 2.197242 2.867292 2.516422 3.075124 2.613009 15 H 3.488633 4.447270 4.105958 3.713219 4.596105 16 H 2.767481 3.864814 3.526830 2.455572 4.434728 6 7 8 9 10 6 H 0.000000 7 C 2.134591 0.000000 8 C 2.621819 1.316302 0.000000 9 H 3.070908 1.075084 2.073623 0.000000 10 H 3.693296 2.091222 1.073482 2.417827 0.000000 11 H 2.430644 2.094204 1.074807 3.043430 1.824453 12 C 3.458092 3.096598 4.338555 2.840379 5.007160 13 C 4.490269 3.699626 4.822019 3.191571 5.276992 14 H 3.805155 3.564347 4.872517 3.254934 5.558388 15 H 5.429220 4.494677 5.639202 3.807278 5.993231 16 H 4.658600 3.808508 4.724554 3.392612 5.096576 11 12 13 14 15 11 H 0.000000 12 C 4.933180 0.000000 13 C 5.541219 1.316474 0.000000 14 H 5.468065 1.077255 2.073098 0.000000 15 H 6.440620 2.092042 1.073451 2.416273 0.000000 16 H 5.404825 2.092248 1.074469 3.042289 1.825257 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 -0.659634 -0.916495 -0.482121 2 6 0 0.702715 -0.958198 0.262562 3 1 0 -1.010126 -1.936414 -0.615807 4 1 0 -0.515404 -0.482956 -1.464729 5 1 0 0.535959 -1.325916 1.271994 6 1 0 1.362722 -1.659652 -0.235649 7 6 0 1.352383 0.402089 0.317158 8 6 0 2.537661 0.683532 -0.181397 9 1 0 0.772699 1.174026 0.790321 10 1 0 2.954583 1.671145 -0.125179 11 1 0 3.142706 -0.061259 -0.665563 12 6 0 -1.697041 -0.135524 0.287118 13 6 0 -2.275603 0.969901 -0.132887 14 1 0 -1.955871 -0.539672 1.251560 15 1 0 -3.007250 1.486346 0.458952 16 1 0 -2.042911 1.402516 -1.088494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068440 1.9304635 1.6597365 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 217.6676969780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheface_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000043 -0.000089 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661210 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0018 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 0.000049894 0.000006715 -0.000039352 2 6 -0.000045353 0.000011037 0.000037005 3 1 -0.000002807 -0.000001979 0.000006915 4 1 -0.000006988 -0.000001498 0.000010889 5 1 0.000004098 -0.000004375 -0.000013112 6 1 0.000005897 -0.000005990 -0.000011119 7 6 0.000008113 -0.000002926 0.000018699 8 6 -0.000008825 0.000003948 0.000018105 9 1 -0.000004841 0.000001555 -0.000008982 10 1 0.000000738 -0.000001271 -0.000011038 11 1 0.000001831 -0.000001599 -0.000007145 12 6 -0.000008025 -0.000005514 -0.000001061 13 6 0.000003255 0.000001809 -0.000001594 14 1 0.000001302 0.000000444 0.000000113 15 1 0.000000999 0.000000808 -0.000000187 16 1 0.000000712 -0.000001164 0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049894 RMS 0.000014081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043382 RMS 0.000007298 Search for a local minimum. Step number 13 out of a maximum of 78 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 7 8 9 10 11 12 13 DE= -1.24D-07 DEPred=-9.06D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.68D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00233 0.00268 0.00340 0.01810 0.02206 Eigenvalues --- 0.03185 0.03306 0.03795 0.04176 0.04375 Eigenvalues --- 0.05044 0.05310 0.05553 0.08969 0.09350 Eigenvalues --- 0.12682 0.13084 0.15685 0.15923 0.15997 Eigenvalues --- 0.16002 0.16021 0.16220 0.20438 0.22097 Eigenvalues --- 0.22410 0.23348 0.27444 0.31631 0.33294 Eigenvalues --- 0.35251 0.35368 0.35554 0.35730 0.36550 Eigenvalues --- 0.36623 0.36647 0.36800 0.36805 0.37073 Eigenvalues --- 0.62829 0.63926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.28172664D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07320 0.06005 -0.28851 0.12939 0.02586 Iteration 1 RMS(Cart)= 0.00022767 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93504 0.00004 0.00010 0.00008 0.00019 2.93522 R2 2.05359 0.00000 -0.00001 -0.00001 -0.00001 2.05358 R3 2.04778 -0.00001 -0.00002 0.00000 -0.00002 2.04776 R4 2.85208 0.00000 0.00006 -0.00007 -0.00001 2.85207 R5 2.05449 -0.00001 -0.00003 -0.00001 -0.00004 2.05445 R6 2.04916 -0.00001 0.00000 -0.00002 -0.00002 2.04914 R7 2.85056 0.00000 -0.00001 0.00001 0.00000 2.85057 R8 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R9 2.03161 -0.00001 -0.00001 -0.00001 -0.00002 2.03160 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48778 0.00000 0.00001 -0.00002 -0.00001 2.48777 R13 2.03572 0.00000 0.00000 0.00001 0.00001 2.03572 R14 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 R15 2.03045 0.00000 -0.00001 0.00000 0.00000 2.03045 A1 1.89303 0.00000 -0.00007 0.00002 -0.00005 1.89298 A2 1.90578 -0.00001 -0.00006 -0.00002 -0.00008 1.90571 A3 1.95243 0.00001 0.00006 -0.00007 -0.00001 1.95243 A4 1.88269 0.00001 0.00006 0.00005 0.00010 1.88279 A5 1.90356 0.00000 0.00004 -0.00004 0.00000 1.90356 A6 1.92477 0.00000 -0.00002 0.00005 0.00003 1.92480 A7 1.89623 -0.00001 -0.00004 -0.00003 -0.00007 1.89616 A8 1.90812 -0.00001 -0.00003 -0.00010 -0.00013 1.90799 A9 1.95079 0.00002 -0.00001 0.00004 0.00003 1.95082 A10 1.87670 0.00001 0.00006 0.00004 0.00010 1.87680 A11 1.91501 0.00000 0.00002 0.00005 0.00007 1.91509 A12 1.91541 0.00000 0.00000 0.00001 0.00000 1.91541 A13 2.17356 -0.00001 -0.00005 0.00001 -0.00004 2.17351 A14 2.01662 0.00001 0.00005 0.00001 0.00006 2.01668 A15 2.09290 0.00000 0.00000 -0.00002 -0.00002 2.09288 A16 2.12539 0.00000 0.00000 0.00002 0.00002 2.12541 A17 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A18 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A19 2.18215 0.00001 0.00007 -0.00004 0.00003 2.18217 A20 2.01233 0.00000 -0.00005 0.00003 -0.00002 2.01231 A21 2.08870 0.00000 -0.00002 0.00001 -0.00001 2.08869 A22 2.12659 0.00000 0.00000 -0.00002 -0.00001 2.12658 A23 2.12545 0.00000 0.00000 0.00001 0.00002 2.12547 A24 2.03113 0.00000 -0.00001 0.00000 0.00000 2.03113 D1 -1.16602 0.00000 0.00017 -0.00003 0.00014 -1.16588 D2 0.87733 0.00000 0.00020 -0.00005 0.00015 0.87747 D3 3.00153 0.00000 0.00017 -0.00009 0.00008 3.00161 D4 3.06975 0.00000 0.00018 -0.00009 0.00009 3.06984 D5 -1.17009 0.00000 0.00021 -0.00011 0.00010 -1.16999 D6 0.95411 0.00000 0.00018 -0.00015 0.00003 0.95414 D7 0.93423 0.00000 0.00020 -0.00009 0.00011 0.93434 D8 2.97758 0.00000 0.00023 -0.00012 0.00011 2.97769 D9 -1.18140 0.00000 0.00020 -0.00016 0.00005 -1.18136 D10 2.04531 0.00000 0.00011 0.00034 0.00044 2.04575 D11 -1.09043 0.00000 0.00006 0.00025 0.00031 -1.09012 D12 -2.14378 0.00000 0.00008 0.00030 0.00038 -2.14340 D13 1.00367 0.00000 0.00003 0.00021 0.00025 1.00391 D14 -0.07932 0.00001 0.00016 0.00037 0.00052 -0.07880 D15 3.06812 0.00000 0.00011 0.00028 0.00039 3.06851 D16 -2.10912 0.00000 0.00005 0.00006 0.00012 -2.10900 D17 1.01631 0.00000 -0.00008 -0.00008 -0.00016 1.01615 D18 2.06935 0.00001 0.00009 0.00005 0.00014 2.06949 D19 -1.08841 0.00000 -0.00004 -0.00010 -0.00014 -1.08855 D20 0.01087 0.00000 0.00001 -0.00003 -0.00003 0.01085 D21 3.13630 -0.00001 -0.00013 -0.00018 -0.00031 3.13600 D22 3.13203 -0.00001 -0.00021 -0.00016 -0.00037 3.13165 D23 -0.01137 0.00000 0.00003 -0.00006 -0.00003 -0.01139 D24 0.00726 -0.00001 -0.00007 -0.00001 -0.00008 0.00718 D25 -3.13614 0.00001 0.00017 0.00009 0.00027 -3.13587 D26 -3.13888 0.00000 -0.00006 -0.00007 -0.00013 -3.13902 D27 0.00596 0.00000 -0.00010 0.00001 -0.00009 0.00587 D28 -0.00338 0.00000 -0.00001 0.00002 0.00001 -0.00337 D29 3.14147 0.00000 -0.00006 0.00010 0.00005 3.14151 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.585783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1934 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.8662 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8703 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.066 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.2811 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6457 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3271 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.7721 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.5269 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7223 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7446 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.5356 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5439 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9141 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7759 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9618 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2622 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.0277 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6734 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8449 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7796 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3753 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -66.8081 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 50.2671 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 171.9748 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 175.8836 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -67.0411 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 54.6666 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 53.5275 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 170.6028 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -67.6895 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 117.1877 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -62.477 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -122.8295 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 57.5058 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -4.5449 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 175.7903 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -120.8437 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 58.2303 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 118.565 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -62.361 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 0.623 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 179.697 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.452 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.6512 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.4159 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.6873 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.8447 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.3416 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1935 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538768 0.565421 -0.566453 2 6 0 -0.645937 0.804470 0.409057 3 1 0 1.138710 1.470588 -0.607597 4 1 0 0.149679 0.378900 -1.560483 5 1 0 -0.250206 0.917739 1.415310 6 1 0 -1.144420 1.731394 0.147930 7 6 0 -1.635873 -0.333245 0.376450 8 6 0 -2.908063 -0.206725 0.063123 9 1 0 -1.236774 -1.302045 0.617181 10 1 0 -3.572502 -1.049685 0.045714 11 1 0 -3.340319 0.744805 -0.187785 12 6 0 1.410127 -0.583785 -0.121578 13 6 0 1.596064 -1.697312 -0.798770 14 1 0 1.897584 -0.450461 0.829783 15 1 0 2.226760 -2.484685 -0.431943 16 1 0 1.126704 -1.865906 -1.750485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553154 0.000000 3 H 1.086715 2.159227 0.000000 4 H 1.083641 2.166380 1.754411 0.000000 5 H 2.161941 1.087188 2.515329 3.050508 0.000000 6 H 2.168630 1.084371 2.418992 2.534286 1.751543 7 C 2.534902 1.508453 3.452603 2.728929 2.136413 8 C 3.587927 2.501880 4.431661 3.511245 3.187010 9 H 2.835660 2.197682 3.851038 3.080593 2.556905 10 H 4.459356 3.483489 5.382761 4.298297 4.096853 11 H 3.901651 2.760339 4.556830 3.768059 3.485487 12 C 1.509256 2.536971 2.128457 2.141481 2.715382 13 C 2.508348 3.569920 3.206448 2.642517 3.892216 14 H 2.197242 2.867292 2.516422 3.075124 2.613009 15 H 3.488633 4.447270 4.105958 3.713219 4.596105 16 H 2.767481 3.864814 3.526830 2.455572 4.434728 6 7 8 9 10 6 H 0.000000 7 C 2.134591 0.000000 8 C 2.621819 1.316302 0.000000 9 H 3.070908 1.075084 2.073623 0.000000 10 H 3.693296 2.091222 1.073482 2.417827 0.000000 11 H 2.430644 2.094204 1.074807 3.043430 1.824453 12 C 3.458092 3.096598 4.338555 2.840379 5.007160 13 C 4.490269 3.699626 4.822019 3.191571 5.276992 14 H 3.805155 3.564347 4.872517 3.254934 5.558388 15 H 5.429220 4.494677 5.639202 3.807278 5.993231 16 H 4.658600 3.808508 4.724554 3.392612 5.096576 11 12 13 14 15 11 H 0.000000 12 C 4.933180 0.000000 13 C 5.541219 1.316474 0.000000 14 H 5.468065 1.077255 2.073098 0.000000 15 H 6.440620 2.092042 1.073451 2.416273 0.000000 16 H 5.404825 2.092248 1.074469 3.042289 1.825257 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 -0.659634 -0.916495 -0.482121 2 6 0 0.702715 -0.958198 0.262562 3 1 0 -1.010126 -1.936414 -0.615807 4 1 0 -0.515404 -0.482956 -1.464729 5 1 0 0.535959 -1.325916 1.271994 6 1 0 1.362722 -1.659652 -0.235649 7 6 0 1.352383 0.402089 0.317158 8 6 0 2.537661 0.683532 -0.181397 9 1 0 0.772699 1.174026 0.790321 10 1 0 2.954583 1.671145 -0.125179 11 1 0 3.142706 -0.061259 -0.665563 12 6 0 -1.697041 -0.135524 0.287118 13 6 0 -2.275603 0.969901 -0.132887 14 1 0 -1.955871 -0.539672 1.251560 15 1 0 -3.007250 1.486346 0.458952 16 1 0 -2.042911 1.402516 -1.088494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068440 1.9304635 1.6597365 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47397 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36381 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43555 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01305 1.02702 1.04080 Alpha virt. eigenvalues -- 1.08681 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53736 1.59661 1.63879 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01320 2.08160 2.33011 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455981 0.248831 0.386853 0.388735 -0.048718 -0.037504 2 C 0.248831 5.462673 -0.044837 -0.041342 0.383752 0.393966 3 H 0.386853 -0.044837 0.503833 -0.021926 -0.000458 -0.002193 4 H 0.388735 -0.041342 -0.021926 0.489418 0.003157 -0.000744 5 H -0.048718 0.383752 -0.000458 0.003157 0.514265 -0.023289 6 H -0.037504 0.393966 -0.002193 -0.000744 -0.023289 0.491668 7 C -0.090492 0.265654 0.004086 -0.000317 -0.048374 -0.050606 8 C 0.000541 -0.080354 -0.000026 0.000863 0.000664 0.001973 9 H -0.001725 -0.039537 0.000020 0.000339 -0.000049 0.002173 10 H -0.000070 0.002671 0.000001 -0.000011 -0.000066 0.000058 11 H 0.000012 -0.001840 -0.000001 0.000046 0.000083 0.002396 12 C 0.270175 -0.091498 -0.048688 -0.048854 -0.001455 0.003525 13 C -0.078909 0.000615 0.001062 0.001849 0.000181 -0.000048 14 H -0.040628 0.000039 -0.000656 0.002209 0.001978 -0.000037 15 H 0.002579 -0.000071 -0.000063 0.000054 0.000000 0.000001 16 H -0.001787 0.000001 0.000055 0.002248 0.000006 0.000000 7 8 9 10 11 12 1 C -0.090492 0.000541 -0.001725 -0.000070 0.000012 0.270175 2 C 0.265654 -0.080354 -0.039537 0.002671 -0.001840 -0.091498 3 H 0.004086 -0.000026 0.000020 0.000001 -0.000001 -0.048688 4 H -0.000317 0.000863 0.000339 -0.000011 0.000046 -0.048854 5 H -0.048374 0.000664 -0.000049 -0.000066 0.000083 -0.001455 6 H -0.050606 0.001973 0.002173 0.000058 0.002396 0.003525 7 C 5.290725 0.544572 0.394985 -0.051776 -0.054819 -0.000170 8 C 0.544572 5.195726 -0.038968 0.396780 0.399797 0.000198 9 H 0.394985 -0.038968 0.441880 -0.001941 0.002189 0.004260 10 H -0.051776 0.396780 -0.001941 0.467845 -0.021971 0.000001 11 H -0.054819 0.399797 0.002189 -0.021971 0.472544 -0.000001 12 C -0.000170 0.000198 0.004260 0.000001 -0.000001 5.288910 13 C 0.000110 0.000054 0.001675 0.000000 0.000000 0.541971 14 H 0.000154 0.000000 0.000078 0.000000 0.000000 0.397756 15 H 0.000002 0.000000 0.000035 0.000000 0.000000 -0.051576 16 H 0.000067 0.000004 0.000050 0.000000 0.000000 -0.054380 13 14 15 16 1 C -0.078909 -0.040628 0.002579 -0.001787 2 C 0.000615 0.000039 -0.000071 0.000001 3 H 0.001062 -0.000656 -0.000063 0.000055 4 H 0.001849 0.002209 0.000054 0.002248 5 H 0.000181 0.001978 0.000000 0.000006 6 H -0.000048 -0.000037 0.000001 0.000000 7 C 0.000110 0.000154 0.000002 0.000067 8 C 0.000054 0.000000 0.000000 0.000004 9 H 0.001675 0.000078 0.000035 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541971 0.397756 -0.051576 -0.054380 13 C 5.195656 -0.041056 0.395993 0.399409 14 H -0.041056 0.460399 -0.002096 0.002299 15 H 0.395993 -0.002096 0.466343 -0.021369 16 H 0.399409 0.002299 -0.021369 0.464952 Mulliken charges: 1 1 C -0.453875 2 C -0.458723 3 H 0.222938 4 H 0.224277 5 H 0.218322 6 H 0.218662 7 C -0.203802 8 C -0.421824 9 H 0.234536 10 H 0.208480 11 H 0.201565 12 C -0.210173 13 C -0.418559 14 H 0.219561 15 H 0.210167 16 H 0.208447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006659 2 C -0.021738 7 C 0.030734 8 C -0.011779 12 C 0.009388 13 C 0.000055 Electronic spatial extent (au): = 771.9790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1586 Y= -0.2969 Z= 0.0520 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4375 ZZ= -39.2190 XY= -0.8898 XZ= -2.1008 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4643 ZZ= -0.3172 XY= -0.8898 XZ= -2.1008 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7543 YYY= 0.4741 ZZZ= 0.0859 XYY= 0.1293 XXY= 4.9240 XXZ= -1.0488 XZZ= -4.0051 YZZ= -0.8153 YYZ= -0.1318 XYZ= 1.8099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7260 YYYY= -212.9207 ZZZZ= -90.0042 XXXY= -11.2119 XXXZ= -30.2849 YYYX= 2.8019 YYYZ= 1.4236 ZZZX= -2.5783 ZZZY= -2.9692 XXYY= -148.5141 XXZZ= -145.8576 YYZZ= -50.9638 XXYZ= 1.3034 YYXZ= 0.0232 ZZXY= -3.3518 N-N= 2.176676969780D+02 E-N=-9.735522675255D+02 KE= 2.312811245552D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Gauche-Face Hexadiene Optimisa tion||0,1|C,0.5387675541,0.5654212705,-0.566452867|C,-0.6459368195,0.8 04469951,0.4090571574|H,1.1387095579,1.4705880452,-0.6075971919|H,0.14 96786664,0.3789002587,-1.5604834569|H,-0.2502055769,0.917738679,1.4153 095735|H,-1.1444200722,1.7313937468,0.1479303777|C,-1.6358726807,-0.33 32447305,0.3764502263|C,-2.9080634975,-0.2067252462,0.0631233|H,-1.236 7739414,-1.3020447236,0.6171814385|H,-3.5725022883,-1.0496853909,0.045 713902|H,-3.3403185605,0.7448051694,-0.187785141|C,1.4101273009,-0.583 7845369,-0.1215784755|C,1.5960638448,-1.697312058,-0.79876987|H,1.8975 844064,-0.4504610713,0.8297828666|H,2.2267596073,-2.4846852524,-0.4319 425071|H,1.1267043792,-1.8659057407,-1.7504849724||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6926612|RMSD=6.714e-009|RMSF=1.408e-005|Dipole =0.0946635,0.0912077,0.0260611|Quadrupole=-0.636683,1.3392429,-0.70256 ,-0.3810708,1.542179,0.0776364|PG=C01 [X(C6H10)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 11:39:12 2013.