Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3772. 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 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimi sation\gauche3 optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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; -------------------- gauche3 optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.5919 -2.29099 1.67167 H -5.94626 -2.081 0.68413 H -5.9551 -3.14798 2.19944 C -4.68307 -1.47153 2.25397 H -4.32871 -1.68152 3.24151 C -4.16033 -0.23811 1.49437 H -4.91873 0.11916 0.82947 H -3.29094 -0.50766 0.93186 C -3.79731 0.86909 2.50131 H -4.66669 1.13865 3.06382 H -3.4341 1.72608 1.97353 C -2.70578 0.3549 3.45827 H -1.6729 0.4878 3.21251 C -3.05341 -0.26591 4.61166 H -4.08629 -0.39882 4.85742 H -2.29501 -0.62318 5.27656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -5.591899 -2.290991 1.671667 2 1 0 -5.946264 -2.081004 0.684128 3 1 0 -5.955104 -3.147983 2.199443 4 6 0 -4.683069 -1.471533 2.253974 5 1 0 -4.328705 -1.681519 3.241512 6 6 0 -4.160325 -0.238106 1.494369 7 1 0 -4.918728 0.119156 0.829471 8 1 0 -3.290944 -0.507664 0.931862 9 6 0 -3.797310 0.869091 2.501312 10 1 0 -4.666691 1.138649 3.063819 11 1 0 -3.434105 1.726082 1.973535 12 6 0 -2.705778 0.354901 3.458268 13 1 0 -1.672899 0.487803 3.212507 14 6 0 -3.053414 -0.265913 4.611657 15 1 0 -4.086292 -0.398818 4.857418 16 1 0 -2.295011 -0.623177 5.276555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 3.815302 4.203142 4.558768 2.732978 2.845902 11 H 4.569911 4.739981 5.492084 3.444314 3.744306 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 5.045241 5.590449 5.708110 3.717379 3.429302 14 C 4.380456 5.204673 4.748148 3.109335 2.346829 15 H 3.999523 4.868839 4.256195 2.878330 2.077315 16 H 5.162005 6.045435 5.407360 3.944430 3.065518 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 2.968226 2.272510 3.067328 14 C 3.308098 4.234691 3.695370 2.509019 2.640315 15 H 3.367700 4.145552 4.006796 2.691159 2.432625 16 H 4.234691 5.216465 4.458877 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641062 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 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 -2.510009 -0.597306 0.023553 2 1 0 -3.171476 0.243725 0.018250 3 1 0 -2.904760 -1.587870 0.112191 4 6 0 -1.172265 -0.407918 -0.081993 5 1 0 -0.510798 -1.248949 -0.076688 6 6 0 -0.604119 1.017752 -0.209565 7 1 0 -1.247009 1.704808 0.299893 8 1 0 -0.543037 1.286156 -1.243552 9 6 0 0.801395 1.068275 0.417792 10 1 0 0.740313 0.799872 1.451779 11 1 0 1.196146 2.058838 0.329154 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 1.264435 -1.525433 0.966069 16 1 0 2.470512 -1.888349 -0.393479 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169758 2.2334484 1.7705371 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 219.9050741664 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4723204. 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) = -231.676752102 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.400058 0.395432 0.533945 -0.037175 -0.084854 2 H 0.400058 0.469008 -0.019343 -0.054636 0.001835 -0.001427 3 H 0.395432 -0.019343 0.467298 -0.051971 -0.000871 0.002626 4 C 0.533945 -0.054636 -0.051971 5.327861 0.391795 0.278474 5 H -0.037175 0.001835 -0.000871 0.391795 0.421471 -0.031979 6 C -0.084854 -0.001427 0.002626 0.278474 -0.031979 5.454203 7 H 0.000227 0.001543 0.000056 -0.045841 0.001719 0.391913 8 H -0.001183 0.000259 -0.000061 -0.047190 0.001069 0.383575 9 C 0.002572 0.000010 -0.000077 -0.086644 -0.002845 0.238590 10 H 0.000224 0.000006 -0.000003 -0.000737 0.000623 -0.044586 11 H -0.000046 -0.000001 0.000001 0.003946 0.000022 -0.042348 12 C 0.000353 -0.000008 0.000003 -0.010218 0.001800 -0.098249 13 H -0.000001 0.000000 0.000000 0.000035 0.000092 0.001051 14 C 0.000239 -0.000004 0.000009 -0.008251 -0.000667 0.001246 15 H 0.000071 -0.000001 0.000000 -0.000752 -0.001373 0.000337 16 H -0.000001 0.000000 0.000000 0.000148 0.000296 -0.000066 7 8 9 10 11 12 1 C 0.000227 -0.001183 0.002572 0.000224 -0.000046 0.000353 2 H 0.001543 0.000259 0.000010 0.000006 -0.000001 -0.000008 3 H 0.000056 -0.000061 -0.000077 -0.000003 0.000001 0.000003 4 C -0.045841 -0.047190 -0.086644 -0.000737 0.003946 -0.010218 5 H 0.001719 0.001069 -0.002845 0.000623 0.000022 0.001800 6 C 0.391913 0.383575 0.238590 -0.044586 -0.042348 -0.098249 7 H 0.484523 -0.021920 -0.039045 -0.001289 -0.001685 0.004044 8 H -0.021920 0.498790 -0.045897 0.003191 -0.001221 -0.001067 9 C -0.039045 -0.045897 5.452833 0.392583 0.389766 0.282186 10 H -0.001289 0.003191 0.392583 0.481330 -0.021227 -0.045882 11 H -0.001685 -0.001221 0.389766 -0.021227 0.491407 -0.041960 12 C 0.004044 -0.001067 0.282186 -0.045882 -0.041960 5.314398 13 H -0.000031 0.000496 -0.029946 0.001593 -0.001477 0.400334 14 C -0.000082 0.000365 -0.090268 -0.000395 0.002704 0.520198 15 H -0.000012 0.000022 -0.001637 0.001537 0.000026 -0.054743 16 H 0.000001 0.000001 0.002470 0.000054 -0.000055 -0.049547 13 14 15 16 1 C -0.000001 0.000239 0.000071 -0.000001 2 H 0.000000 -0.000004 -0.000001 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000035 -0.008251 -0.000752 0.000148 5 H 0.000092 -0.000667 -0.001373 0.000296 6 C 0.001051 0.001246 0.000337 -0.000066 7 H -0.000031 -0.000082 -0.000012 0.000001 8 H 0.000496 0.000365 0.000022 0.000001 9 C -0.029946 -0.090268 -0.001637 0.002470 10 H 0.001593 -0.000395 0.001537 0.000054 11 H -0.001477 0.002704 0.000026 -0.000055 12 C 0.400334 0.520198 -0.054743 -0.049547 13 H 0.440352 -0.039669 0.001916 -0.001310 14 C -0.039669 5.248869 0.402259 0.394429 15 H 0.001916 0.402259 0.461584 -0.018301 16 H -0.001310 0.394429 -0.018301 0.458660 Mulliken charges: 1 1 C -0.428676 2 H 0.202700 3 H 0.206900 4 C -0.229963 5 H 0.254186 6 C -0.448507 7 H 0.225879 8 H 0.230769 9 C -0.464651 10 H 0.232980 11 H 0.222150 12 C -0.221642 13 H 0.226565 14 C -0.430981 15 H 0.209068 16 H 0.213220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 4 C 0.024224 6 C 0.008142 9 C -0.009521 12 C 0.004923 14 C -0.008693 Electronic spatial extent (au): = 724.0782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050741664D+02 E-N=-9.779556073832D+02 KE= 2.311595871252D+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 0.035185296 0.029430943 0.027965668 2 1 -0.004199446 -0.003870444 -0.001982642 3 1 -0.003548930 -0.003153603 -0.003120225 4 6 -0.039221276 -0.023903253 -0.042978311 5 1 0.001962831 0.000482493 -0.006057179 6 6 -0.003540519 -0.012944839 0.027767240 7 1 -0.005909603 0.001107459 -0.007820197 8 1 0.008664273 -0.001987413 -0.006437480 9 6 0.024451026 -0.011806399 0.005428802 10 1 -0.006838460 0.003492997 0.004436805 11 1 0.001458472 0.010081299 -0.004060055 12 6 -0.032140150 -0.011963213 0.039818554 13 1 0.001618840 0.000727691 -0.004105339 14 6 0.023798794 0.026871879 -0.040080533 15 1 0.000365868 0.000703996 0.006951897 16 1 -0.002107015 -0.003269592 0.004272992 ------------------------------------------------------------------- Cartesian Forces: Max 0.042978311 RMS 0.017586735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041772586 RMS 0.011908200 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59501536D-02 EMin= 2.36824089D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347177 RMS(Int)= 0.01409455 Iteration 2 RMS(Cart)= 0.02373166 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R2 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R3 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R4 2.02201 -0.00504 0.00000 -0.01161 -0.01161 2.01040 R5 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R6 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R7 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R8 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R9 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R10 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R11 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R12 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R13 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R14 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R15 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 A1 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A2 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A3 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A4 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A5 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A6 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A7 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A8 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A9 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A10 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A11 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A12 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A13 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A14 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A15 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A16 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A17 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A18 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A19 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A20 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A21 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A22 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A23 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A24 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 D1 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D2 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D3 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D4 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D5 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D6 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D7 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D8 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D9 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D10 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D11 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D12 -3.14159 0.00540 0.00000 0.07064 0.07036 -3.07123 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D15 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D16 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D17 -3.14159 -0.00757 0.00000 -0.04995 -0.05099 3.09061 D18 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D19 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D20 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D21 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D22 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D23 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D24 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D25 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D26 0.00000 -0.00209 0.00000 -0.02529 -0.02502 -0.02502 D27 3.14159 0.00059 0.00000 0.01491 0.01517 -3.12643 D28 -3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D29 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.813595 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.726856 -2.329300 1.407987 2 1 0 -6.064447 -1.991867 0.446994 3 1 0 -6.143315 -3.237777 1.797680 4 6 0 -4.826062 -1.649226 2.090549 5 1 0 -4.506830 -2.013050 3.037920 6 6 0 -4.198929 -0.362682 1.560057 7 1 0 -4.930468 0.068952 0.890602 8 1 0 -3.320825 -0.621016 0.980571 9 6 0 -3.791893 0.750605 2.594516 10 1 0 -4.656605 1.071263 3.157868 11 1 0 -3.441698 1.588934 2.005242 12 6 0 -2.663441 0.402501 3.568145 13 1 0 -1.660922 0.524664 3.205210 14 6 0 -2.837797 0.023177 4.819742 15 1 0 -3.818191 -0.043563 5.246702 16 1 0 -1.998257 -0.192640 5.451714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073003 0.000000 3 H 1.072674 1.839257 0.000000 4 C 1.319023 2.086210 2.084328 0.000000 5 H 2.060378 3.023163 2.390864 1.063856 0.000000 6 C 2.495049 2.715384 3.478975 1.526404 2.236648 7 H 2.579444 2.393674 3.637066 2.098311 3.020790 8 H 2.981594 3.113101 3.934661 2.134246 2.752644 9 C 3.825931 4.159027 4.698013 2.661330 2.888863 10 H 3.971316 4.325925 4.756916 2.927276 3.090277 11 H 4.575064 4.704156 5.535246 3.522700 3.895538 12 C 4.638268 5.200137 5.338136 3.327132 3.084495 13 H 5.282702 5.773363 6.019049 3.998297 3.816697 14 C 5.051819 5.795912 5.540137 3.768106 3.179117 15 H 4.858326 5.646128 5.244517 3.681747 3.038392 16 H 5.900804 6.694650 6.309225 4.627694 3.928515 6 7 8 9 10 6 C 0.000000 7 H 1.081493 0.000000 8 H 1.083332 1.753596 0.000000 9 C 1.573274 2.159705 2.169808 0.000000 10 H 2.195146 2.494018 3.064105 1.080701 0.000000 11 H 2.140186 2.401916 2.438942 1.082901 1.752863 12 C 2.641145 3.524188 2.859244 1.530534 2.142025 13 H 3.152046 4.031751 3.002812 2.228236 3.045509 14 C 3.553465 4.451910 3.922695 2.528059 2.677381 15 H 3.719967 4.497269 4.333671 2.768662 2.511773 16 H 4.474021 5.428630 4.682286 3.502916 3.731754 11 12 13 14 15 11 H 0.000000 12 C 2.110917 0.000000 13 H 2.396613 1.073168 0.000000 14 C 3.276843 1.319387 2.059912 0.000000 15 H 3.648816 2.085660 3.023968 1.071411 0.000000 16 H 4.139528 2.084345 2.382246 1.072750 1.837502 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 -2.731284 -0.559726 0.041937 2 1 0 -3.339374 0.320843 0.120424 3 1 0 -3.219121 -1.514119 0.084115 4 6 0 -1.423135 -0.473072 -0.103183 5 1 0 -0.848124 -1.364433 -0.184584 6 6 0 -0.697091 0.867109 -0.184930 7 1 0 -1.311873 1.570443 0.360039 8 1 0 -0.664773 1.178636 -1.222000 9 6 0 0.760260 0.962992 0.399988 10 1 0 0.758858 0.708001 1.450174 11 1 0 1.050310 2.001915 0.304151 12 6 0 1.839813 0.143276 -0.310761 13 1 0 2.278056 0.582508 -1.186380 14 6 0 2.299002 -1.021213 0.106245 15 1 0 1.942045 -1.464302 1.014086 16 1 0 3.068609 -1.535688 -0.435800 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132894 1.7685478 1.5204081 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 214.3920727270 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722643. 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) = -231.685713833 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004141037 0.003219279 0.005340426 2 1 -0.002841749 -0.001766589 -0.001000091 3 1 -0.001090114 -0.000856919 -0.002534022 4 6 -0.001118609 0.008172744 -0.004040078 5 1 0.005366026 -0.000649166 0.007673480 6 6 0.001072814 -0.001922639 0.007393438 7 1 0.002785361 0.004189518 -0.004064195 8 1 0.002045525 0.000442231 -0.001083512 9 6 0.005485276 -0.006861298 0.002470978 10 1 -0.003173098 -0.000905171 -0.000456902 11 1 -0.003475665 0.003362550 -0.000988293 12 6 -0.008303910 -0.004176233 -0.002204293 13 1 0.001159803 -0.003193099 -0.004718365 14 6 0.000622266 0.004385683 -0.006676812 15 1 -0.001195937 -0.002991027 0.002685285 16 1 -0.001479025 -0.000449866 0.002202955 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303910 RMS 0.003788007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020590612 RMS 0.005095264 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 1 2 DE= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388658D-03 EMin= 2.36496639D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589733 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880258 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R2 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R3 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R4 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R5 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R6 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R7 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R8 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R9 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R10 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R11 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R12 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R13 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R14 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R15 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 A1 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A2 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A3 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A4 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A5 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A6 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A7 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A8 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A9 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A10 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A11 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A12 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A13 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A14 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A15 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A16 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A17 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A18 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A19 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A20 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A21 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A22 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A23 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A24 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 D1 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D2 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D3 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D4 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D5 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D6 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D7 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D8 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D9 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D10 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D11 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D12 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D15 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D16 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D17 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D18 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D19 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D20 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D21 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D22 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D23 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D24 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D25 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D26 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D27 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D28 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D29 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.471398 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.658451 -2.305388 1.571270 2 1 0 -6.094922 -2.037225 0.626385 3 1 0 -6.011422 -3.211321 2.026184 4 6 0 -4.738803 -1.566815 2.142380 5 1 0 -4.333684 -1.862997 3.088718 6 6 0 -4.183174 -0.297606 1.529096 7 1 0 -4.933016 0.119118 0.863092 8 1 0 -3.307200 -0.554700 0.937083 9 6 0 -3.768127 0.820349 2.534518 10 1 0 -4.647386 1.174493 3.062086 11 1 0 -3.369343 1.640982 1.942850 12 6 0 -2.721345 0.399081 3.545234 13 1 0 -1.699137 0.523563 3.232929 14 6 0 -2.969888 -0.130158 4.718325 15 1 0 -3.973611 -0.293016 5.064018 16 1 0 -2.177028 -0.429384 5.377330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074814 0.000000 3 H 1.073430 1.828910 0.000000 4 C 1.310500 2.087723 2.082658 0.000000 5 H 2.062369 3.032391 2.400367 1.071167 0.000000 6 C 2.491868 2.737871 3.475532 1.515167 2.214841 7 H 2.627927 2.460867 3.688844 2.125245 3.039965 8 H 2.999247 3.172665 3.944185 2.127582 2.719346 9 C 3.777750 4.149779 4.641674 2.606632 2.797738 10 H 3.918463 4.282888 4.708402 2.892920 3.053762 11 H 4.577327 4.763514 5.525611 3.493593 3.810622 12 C 4.453906 5.082941 5.115381 3.146884 2.815145 13 H 5.142007 5.716172 5.831072 3.846887 3.557711 14 C 4.675890 5.490602 5.098246 3.439263 2.741950 15 H 4.368938 5.218698 4.679489 3.277812 2.548785 16 H 5.488697 6.364474 5.802752 4.280343 3.456033 6 7 8 9 10 6 C 0.000000 7 H 1.086041 0.000000 8 H 1.088075 1.761472 0.000000 9 C 1.559795 2.154613 2.157548 0.000000 10 H 2.175460 2.455805 3.049893 1.084824 0.000000 11 H 2.142811 2.434548 2.415875 1.087446 1.761732 12 C 2.585949 3.487658 2.838200 1.514849 2.131744 13 H 3.122147 4.029600 3.003236 2.203765 3.024082 14 C 3.416326 4.333455 3.819922 2.511904 2.694298 15 H 3.541131 4.328752 4.188577 2.771313 2.572020 16 H 4.341761 5.317394 4.583535 3.489271 3.746391 11 12 13 14 15 11 H 0.000000 12 C 2.128345 0.000000 13 H 2.387994 1.076076 0.000000 14 C 3.316589 1.310728 2.061203 0.000000 15 H 3.721179 2.086593 3.031983 1.074005 0.000000 16 H 4.183740 2.083077 2.394774 1.073523 1.828789 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 -2.598268 -0.598164 0.051830 2 1 0 -3.273499 0.229460 0.171517 3 1 0 -3.029880 -1.580679 0.076870 4 6 0 -1.311045 -0.421018 -0.118716 5 1 0 -0.668853 -1.271586 -0.226069 6 6 0 -0.655564 0.942976 -0.193512 7 1 0 -1.273007 1.651320 0.351004 8 1 0 -0.620661 1.252827 -1.235953 9 6 0 0.791729 1.036224 0.380602 10 1 0 0.769180 0.839708 1.447240 11 1 0 1.123749 2.060348 0.227397 12 6 0 1.788312 0.101419 -0.273409 13 1 0 2.282391 0.488711 -1.147382 14 6 0 2.047632 -1.123009 0.115870 15 1 0 1.563627 -1.559446 0.969537 16 1 0 2.750169 -1.741227 -0.410153 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028244 2.0011568 1.6448811 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 217.7265059874 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722987. 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) = -231.687817222 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.005718278 -0.003986836 -0.002375071 2 1 -0.000778167 -0.000900512 -0.000087640 3 1 -0.000669355 -0.000214027 -0.000855417 4 6 0.003587984 0.008650170 0.004173656 5 1 0.002990875 -0.000561947 0.000606686 6 6 0.003783659 -0.000694461 0.000541468 7 1 0.003055221 -0.000298255 -0.001843948 8 1 -0.000881854 0.000634015 -0.000328119 9 6 -0.003136383 -0.000272473 0.003165648 10 1 -0.000715297 -0.000103182 -0.001817776 11 1 -0.002961562 0.000480718 0.002508790 12 6 0.003652539 -0.001864499 -0.012931477 13 1 0.000457626 0.000128705 -0.000117391 14 6 -0.001657680 -0.002056511 0.006859469 15 1 -0.000259317 0.001175782 0.001783874 16 1 -0.000750013 -0.000116688 0.000717247 ------------------------------------------------------------------- Cartesian Forces: Max 0.012931477 RMS 0.003175169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009349692 RMS 0.002346522 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 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80934162D-03 EMin= 2.32084380D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059499 RMS(Int)= 0.01152107 Iteration 2 RMS(Cart)= 0.02190833 RMS(Int)= 0.00023711 Iteration 3 RMS(Cart)= 0.00031991 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R2 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R3 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R4 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R5 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R6 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R7 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R8 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R9 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R10 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R11 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R12 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R13 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R14 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R15 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 A1 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A2 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A3 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A4 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A5 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A6 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A7 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A8 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A9 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A10 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A11 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A12 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A13 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A14 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A15 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A16 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A17 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A18 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A19 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A20 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A21 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A22 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A23 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A24 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 D1 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 D2 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D3 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D4 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D5 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D6 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D7 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D8 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D9 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D10 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D11 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D12 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D15 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D16 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D17 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D18 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D19 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D20 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33648 D21 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D22 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D23 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D24 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D25 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D26 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D27 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D28 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D29 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.418963 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.669935 -2.277205 1.573487 2 1 0 -6.184077 -1.965189 0.682528 3 1 0 -6.001032 -3.197734 2.014889 4 6 0 -4.682942 -1.571461 2.098938 5 1 0 -4.192207 -1.914890 2.992554 6 6 0 -4.142704 -0.296016 1.492340 7 1 0 -4.864465 0.121538 0.799824 8 1 0 -3.240980 -0.516755 0.928376 9 6 0 -3.814193 0.780484 2.553954 10 1 0 -4.717078 1.054345 3.086983 11 1 0 -3.465625 1.659672 2.024495 12 6 0 -2.745925 0.317453 3.518511 13 1 0 -1.736322 0.331843 3.144380 14 6 0 -2.978199 -0.075354 4.759607 15 1 0 -3.966942 -0.071310 5.181772 16 1 0 -2.183912 -0.390446 5.408858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074944 0.000000 3 H 1.073236 1.824242 0.000000 4 C 1.322243 2.101106 2.095039 0.000000 5 H 2.080553 3.050622 2.423502 1.075785 0.000000 6 C 2.502824 2.758466 3.485169 1.512143 2.207679 7 H 2.645997 2.471753 3.712914 2.141703 3.067088 8 H 3.068415 3.289411 3.998255 2.135854 2.668416 9 C 3.708714 4.081337 4.571551 2.548218 2.756866 10 H 3.781247 4.129295 4.569256 2.805754 3.016748 11 H 4.534467 4.725513 5.479304 3.453640 3.773931 12 C 4.366372 5.007409 5.021269 3.055359 2.711406 13 H 4.974751 5.578494 5.649904 3.660340 3.332002 14 C 4.716455 5.520118 5.140064 3.496233 2.824923 15 H 4.559153 5.361498 4.892975 3.502425 2.870925 16 H 5.515640 6.389001 5.828404 4.312252 3.492235 6 7 8 9 10 6 C 0.000000 7 H 1.083913 0.000000 8 H 1.086226 1.749185 0.000000 9 C 1.547190 2.148082 2.157292 0.000000 10 H 2.167087 2.474459 3.050706 1.083661 0.000000 11 H 2.136900 2.412971 2.447198 1.083881 1.749696 12 C 2.536278 3.452224 2.765823 1.511940 2.148179 13 H 2.985652 3.914901 2.809766 2.206225 3.067607 14 C 3.475600 4.390518 3.865517 2.509233 2.664131 15 H 3.700445 4.477076 4.337836 2.766643 2.493582 16 H 4.380057 5.356369 4.605221 3.489895 3.727662 11 12 13 14 15 11 H 0.000000 12 C 2.133449 0.000000 13 H 2.451074 1.076791 0.000000 14 C 3.275476 1.322335 2.077745 0.000000 15 H 3.635385 2.099633 3.047813 1.075106 0.000000 16 H 4.159290 2.095327 2.418657 1.073174 1.825544 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 -2.566930 -0.649845 0.091463 2 1 0 -3.252027 0.142635 0.332543 3 1 0 -2.975681 -1.642057 0.074928 4 6 0 -1.291864 -0.420359 -0.172868 5 1 0 -0.635457 -1.239235 -0.409269 6 6 0 -0.674446 0.959396 -0.213452 7 1 0 -1.304657 1.664815 0.315779 8 1 0 -0.605118 1.295012 -1.244201 9 6 0 0.736495 1.003665 0.419859 10 1 0 0.675464 0.727036 1.465839 11 1 0 1.079792 2.030581 0.370975 12 6 0 1.713754 0.111052 -0.311009 13 1 0 2.086762 0.489683 -1.247482 14 6 0 2.131263 -1.062407 0.133120 15 1 0 1.809699 -1.459693 1.078960 16 1 0 2.831586 -1.657791 -0.420745 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040250 2.0057487 1.6683091 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 218.0782722757 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011774 Ang= -1.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723030. 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) = -231.690790983 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.004615968 0.003965948 0.004227310 2 1 0.000354097 0.000011301 0.000007785 3 1 -0.000476521 0.000086237 0.000449050 4 6 -0.005548824 -0.004688023 -0.006632612 5 1 -0.000304191 0.000453867 -0.001845975 6 6 -0.001491447 -0.001217295 0.001284605 7 1 -0.000396057 -0.001885924 -0.001610963 8 1 0.001078235 -0.000510914 0.000538464 9 6 0.001980408 0.000104244 0.000985013 10 1 -0.000052738 -0.001588256 0.000750231 11 1 0.000646185 0.002403860 0.001273596 12 6 -0.002600234 0.002013259 0.007499321 13 1 -0.000571296 -0.002149564 -0.000799372 14 6 0.002506358 0.004285475 -0.005367943 15 1 0.000200192 -0.000514264 -0.000790057 16 1 0.000059866 -0.000769953 0.000031547 ------------------------------------------------------------------- Cartesian Forces: Max 0.007499321 RMS 0.002552568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384543 RMS 0.001791548 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29080104D-03 EMin= 2.19919440D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671516 RMS(Int)= 0.00315075 Iteration 2 RMS(Cart)= 0.00497796 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R2 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R3 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R4 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R5 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R6 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R7 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R8 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R9 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R10 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R11 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R12 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R13 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R14 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R15 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 A1 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A2 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A3 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A4 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A5 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A6 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A7 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A8 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A9 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A10 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A11 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A12 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A13 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A14 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A15 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A16 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A17 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A18 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A19 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A20 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A21 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A22 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A23 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A24 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 D1 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D2 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D3 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D4 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D5 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D6 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D7 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D8 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D9 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D10 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D11 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D12 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D15 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D16 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D17 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D18 1.04807 0.00008 0.01106 0.07848 0.08955 1.13763 D19 -1.04854 0.00066 0.01139 0.07649 0.08792 -0.96062 D20 1.33648 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D21 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D22 -2.80567 -0.00062 -0.03784 -0.16000 -0.19787 -3.00354 D23 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D24 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D25 2.38909 -0.00152 -0.04638 -0.10530 -0.15166 2.23743 D26 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D27 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D28 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D29 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.268849 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.705525 -2.240506 1.557466 2 1 0 -6.261076 -1.858141 0.720926 3 1 0 -6.062356 -3.156586 1.988163 4 6 0 -4.647198 -1.615414 2.038087 5 1 0 -4.124572 -2.017224 2.887275 6 6 0 -4.094205 -0.326692 1.475689 7 1 0 -4.780726 0.074904 0.739780 8 1 0 -3.154798 -0.524020 0.967917 9 6 0 -3.854604 0.739123 2.576609 10 1 0 -4.777382 0.912077 3.115934 11 1 0 -3.573986 1.669753 2.095519 12 6 0 -2.757328 0.323405 3.527135 13 1 0 -1.769269 0.256551 3.105452 14 6 0 -2.951037 0.010793 4.794905 15 1 0 -3.926572 0.052814 5.243595 16 1 0 -2.145904 -0.311862 5.427045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 H 1.073327 1.825196 0.000000 4 C 1.319769 2.097243 2.092935 0.000000 5 H 2.077898 3.046806 2.421066 1.075040 0.000000 6 C 2.503143 2.758684 3.484903 1.510926 2.202588 7 H 2.623926 2.434842 3.693719 2.135557 3.069083 8 H 3.130511 3.389667 4.052801 2.136273 2.618025 9 C 3.652773 3.997556 4.516303 2.542058 2.786906 10 H 3.637176 3.951142 4.413281 2.750802 3.009858 11 H 4.485876 4.642844 5.431120 3.456502 3.811013 12 C 4.375511 4.991012 5.040038 3.089967 2.785196 13 H 4.911788 5.507651 5.597181 3.595275 3.281022 14 C 4.810048 5.571946 5.252657 3.622370 3.021438 15 H 4.691646 5.436561 5.045757 3.684776 3.142690 16 H 5.600375 6.439967 5.937757 4.409167 3.643324 6 7 8 9 10 6 C 0.000000 7 H 1.083583 0.000000 8 H 1.085936 1.747683 0.000000 9 C 1.550933 2.161673 2.161747 0.000000 10 H 2.166029 2.519321 3.051087 1.082730 0.000000 11 H 2.154207 2.416153 2.501969 1.084558 1.750281 12 C 2.533436 3.453294 2.725016 1.510078 2.143884 13 H 2.898556 3.833832 2.664215 2.204807 3.078729 14 C 3.526744 4.449259 3.869546 2.503545 2.639468 15 H 3.790678 4.584148 4.382899 2.754817 2.447275 16 H 4.405599 5.390948 4.576757 3.485571 3.709978 11 12 13 14 15 11 H 0.000000 12 C 2.128171 0.000000 13 H 2.504817 1.076358 0.000000 14 C 3.229071 1.320034 2.076349 0.000000 15 H 3.556570 2.094418 3.044195 1.074596 0.000000 16 H 4.131014 2.094530 2.419657 1.073287 1.826861 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 -2.569706 -0.656462 0.136039 2 1 0 -3.217240 0.127362 0.483832 3 1 0 -2.984910 -1.646102 0.120255 4 6 0 -1.327696 -0.420448 -0.242773 5 1 0 -0.701563 -1.231006 -0.569369 6 6 0 -0.686694 0.947762 -0.246658 7 1 0 -1.337738 1.657467 0.249943 8 1 0 -0.558732 1.287442 -1.270132 9 6 0 0.694489 0.950893 0.458833 10 1 0 0.583255 0.574126 1.467783 11 1 0 1.041357 1.976308 0.525705 12 6 0 1.711672 0.133401 -0.301024 13 1 0 1.989576 0.510160 -1.270235 14 6 0 2.227979 -1.001107 0.133496 15 1 0 1.961333 -1.412607 1.089700 16 1 0 2.924395 -1.567382 -0.454961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090064 1.9456095 1.6547398 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 217.7451599907 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007847 -0.000672 -0.006991 Ang= -1.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722960. 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) = -231.692274826 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.003162748 0.002333257 0.002952835 2 1 0.000200637 -0.000261171 -0.000366089 3 1 -0.000129592 -0.000153997 -0.000103517 4 6 -0.004116832 -0.000903012 -0.002689944 5 1 0.000461879 -0.000282015 -0.000934092 6 6 -0.000944765 -0.000883707 0.000453344 7 1 -0.000408912 -0.000382660 -0.000857428 8 1 0.001272748 -0.000126402 0.000252822 9 6 0.002239387 0.000465382 -0.000018765 10 1 -0.000383842 -0.000511531 0.000755297 11 1 0.000055419 0.001304658 -0.000640348 12 6 -0.003487065 -0.002524235 0.005111311 13 1 0.000087812 0.000567022 -0.000480712 14 6 0.001562244 0.000058932 -0.004180149 15 1 0.000315801 0.000490276 0.000227826 16 1 0.000112332 0.000809200 0.000517610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111311 RMS 0.001645963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004405984 RMS 0.000960529 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24448322D-04 EMin= 1.99140995D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221947 RMS(Int)= 0.00328481 Iteration 2 RMS(Cart)= 0.00487256 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R2 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R3 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R4 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R5 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R6 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R7 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R8 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R9 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R10 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R11 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R12 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R13 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R14 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R15 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 A1 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A2 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A3 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A4 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A5 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A6 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A7 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A8 1.91311 0.00006 0.00077 0.00021 0.00094 1.91406 A9 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A10 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A11 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A12 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A13 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A14 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A15 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A16 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A17 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A18 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A19 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A20 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18184 A21 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A22 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A23 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A24 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 D1 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D2 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D3 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D4 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D5 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D6 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D7 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D8 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D9 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D10 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D11 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D12 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D15 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D16 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D17 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D18 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D19 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D20 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D21 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D22 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D23 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D24 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D25 2.23743 -0.00070 -0.04944 -0.04670 -0.09610 2.14133 D26 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D27 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D28 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D29 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.275806 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.736399 -2.196977 1.581760 2 1 0 -6.351920 -1.750096 0.822557 3 1 0 -6.086992 -3.125213 1.991817 4 6 0 -4.612430 -1.645853 1.979408 5 1 0 -4.021792 -2.121132 2.741325 6 6 0 -4.058149 -0.347607 1.450305 7 1 0 -4.723056 0.048417 0.689967 8 1 0 -3.093568 -0.525966 0.979980 9 6 0 -3.872901 0.703221 2.579829 10 1 0 -4.809759 0.820936 3.111740 11 1 0 -3.622213 1.660438 2.128752 12 6 0 -2.781147 0.301520 3.539357 13 1 0 -1.793911 0.242172 3.113350 14 6 0 -2.956936 0.041869 4.815788 15 1 0 -3.925634 0.106371 5.275877 16 1 0 -2.139730 -0.223127 5.459685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074689 0.000000 3 H 1.073632 1.824364 0.000000 4 C 1.313456 2.091649 2.088778 0.000000 5 H 2.071285 3.041189 2.415573 1.074830 0.000000 6 C 2.500795 2.760874 3.482031 1.507522 2.193957 7 H 2.619914 2.430108 3.691485 2.132005 3.067047 8 H 3.184175 3.484269 4.091514 2.135403 2.551174 9 C 3.588860 3.905420 4.461487 2.534869 2.832882 10 H 3.508176 3.772111 4.296236 2.721427 3.068202 11 H 4.432677 4.559516 5.384825 3.454619 3.851646 12 C 4.336841 4.933614 5.006595 3.095045 2.836424 13 H 4.882462 5.476523 5.570249 3.576942 3.269108 14 C 4.816304 5.539219 5.272805 3.692441 3.180549 15 H 4.714953 5.400499 5.089170 3.795877 3.375643 16 H 5.645388 6.448033 6.002423 4.500080 3.812356 6 7 8 9 10 6 C 0.000000 7 H 1.084919 0.000000 8 H 1.087858 1.751929 0.000000 9 C 1.553828 2.173272 2.162817 0.000000 10 H 2.165820 2.543479 3.050222 1.083738 0.000000 11 H 2.163925 2.424988 2.525768 1.087464 1.755361 12 C 2.533030 3.457469 2.707905 1.507973 2.137268 13 H 2.870598 3.806602 2.613506 2.195315 3.070881 14 C 3.562421 4.487941 3.880016 2.505173 2.635086 15 H 3.854693 4.655084 4.421189 2.761827 2.444539 16 H 4.446454 5.431161 4.590127 3.486484 3.705667 11 12 13 14 15 11 H 0.000000 12 C 2.131632 0.000000 13 H 2.514677 1.076866 0.000000 14 C 3.206637 1.314380 2.071484 0.000000 15 H 3.523008 2.088883 3.039607 1.074345 0.000000 16 H 4.103740 2.091489 2.416895 1.073616 1.825324 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 -2.537913 -0.680114 0.179670 2 1 0 -3.146061 0.066844 0.656291 3 1 0 -2.957653 -1.666441 0.119140 4 6 0 -1.352046 -0.401753 -0.311656 5 1 0 -0.771168 -1.174192 -0.781953 6 6 0 -0.699822 0.956535 -0.263920 7 1 0 -1.363398 1.661322 0.225968 8 1 0 -0.530214 1.317022 -1.276203 9 6 0 0.661918 0.916371 0.483364 10 1 0 0.516260 0.474914 1.462337 11 1 0 1.012659 1.935874 0.625393 12 6 0 1.696059 0.134670 -0.287011 13 1 0 1.967918 0.549802 -1.242730 14 6 0 2.269257 -0.972336 0.129616 15 1 0 2.032366 -1.404999 1.084029 16 1 0 3.014577 -1.480385 -0.452652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241864 1.9333992 1.6618955 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 217.8193597407 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.002874769 -0.001767973 -0.001549016 2 1 -0.000233131 0.000096643 0.000034780 3 1 -0.000202440 0.000268097 0.000182931 4 6 0.003904865 0.000902930 0.001465159 5 1 -0.000131108 -0.000252692 0.000373767 6 6 -0.000260750 0.000736309 -0.001269672 7 1 0.000309282 0.000470744 0.000411468 8 1 -0.000401390 0.000083353 0.000199993 9 6 -0.001368284 -0.001094164 -0.000325059 10 1 -0.000205395 0.000302961 -0.000365791 11 1 0.000271714 -0.000821676 0.000234300 12 6 0.001518908 0.002218715 -0.002067885 13 1 0.000259072 -0.000628298 -0.000158663 14 6 -0.000233908 0.000943274 0.002991317 15 1 -0.000146665 -0.000595505 0.000191258 16 1 -0.000206002 -0.000862717 -0.000348887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904865 RMS 0.001143838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003824615 RMS 0.000693581 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76910566D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928851 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R2 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R3 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R4 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R5 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R6 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R7 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R8 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R9 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R10 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R11 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R12 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R13 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R14 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R15 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 A1 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A2 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A3 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A4 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A5 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A6 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A7 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A8 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A9 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A10 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A11 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A12 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A13 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A14 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A15 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A16 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A17 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A18 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A19 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A20 2.18184 0.00005 -0.00297 0.00403 0.00109 2.18293 A21 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A22 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A23 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A24 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 D1 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D2 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D3 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D4 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D5 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D6 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D7 2.11397 -0.00022 0.03676 -0.04444 -0.00768 2.10629 D8 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D9 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D10 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D11 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D12 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D15 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D16 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D17 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D18 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D19 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D20 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D21 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D22 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D23 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D24 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D25 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D26 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D27 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D28 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D29 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.032541 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.411996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733298 -2.199520 1.583083 2 1 0 -6.355833 -1.748500 0.831870 3 1 0 -6.084222 -3.125718 1.997114 4 6 0 -4.603847 -1.648810 1.975116 5 1 0 -4.009350 -2.125968 2.733283 6 6 0 -4.058302 -0.345256 1.446878 7 1 0 -4.726947 0.053328 0.691630 8 1 0 -3.094555 -0.516887 0.973419 9 6 0 -3.874976 0.702861 2.578465 10 1 0 -4.813977 0.827133 3.105222 11 1 0 -3.618106 1.656337 2.124715 12 6 0 -2.783187 0.304495 3.542038 13 1 0 -1.798239 0.224952 3.113086 14 6 0 -2.959324 0.050118 4.821764 15 1 0 -3.927187 0.116506 5.283682 16 1 0 -2.145186 -0.236096 5.460132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073504 1.824362 0.000000 4 C 1.316294 2.094375 2.091232 0.000000 5 H 2.073732 3.043655 2.417961 1.075138 0.000000 6 C 2.502491 2.761518 3.483975 1.508612 2.197310 7 H 2.623500 2.433007 3.694972 2.135360 3.071257 8 H 3.188402 3.488960 4.097811 2.136026 2.554038 9 C 3.587194 3.900567 4.458335 2.534885 2.836247 10 H 3.510368 3.765546 4.297261 2.729760 3.083272 11 H 4.431144 4.556261 5.382013 3.452255 3.850878 12 C 4.337136 4.931896 5.004996 3.096038 2.839843 13 H 4.868641 5.465357 5.553561 3.560533 3.249629 14 C 4.821292 5.539906 5.275374 3.700570 3.193691 15 H 4.724452 5.403258 5.095719 3.810620 3.397054 16 H 5.635697 6.437214 5.988189 4.492895 3.805579 6 7 8 9 10 6 C 0.000000 7 H 1.084599 0.000000 8 H 1.087396 1.751928 0.000000 9 C 1.553269 2.169768 2.161715 0.000000 10 H 2.166943 2.536094 3.050801 1.083809 0.000000 11 H 2.158613 2.419276 2.514457 1.086733 1.754731 12 C 2.537280 3.459207 2.714668 1.509692 2.141977 13 H 2.865182 3.803976 2.609394 2.197055 3.075282 14 C 3.571264 4.492495 3.892242 2.509359 2.643863 15 H 3.866714 4.661603 4.435406 2.768526 2.457045 16 H 4.447261 5.430273 4.594642 3.489672 3.714633 11 12 13 14 15 11 H 0.000000 12 C 2.129172 0.000000 13 H 2.517470 1.077242 0.000000 14 C 3.207493 1.316598 2.073226 0.000000 15 H 3.527843 2.092223 3.042312 1.074492 0.000000 16 H 4.108016 2.092455 2.416932 1.073429 1.825100 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 -2.536392 -0.685087 0.182158 2 1 0 -3.141029 0.057708 0.669971 3 1 0 -2.952002 -1.673258 0.125618 4 6 0 -1.352452 -0.401390 -0.318274 5 1 0 -0.773020 -1.171607 -0.794664 6 6 0 -0.703111 0.959189 -0.262696 7 1 0 -1.363869 1.661238 0.234175 8 1 0 -0.535037 1.326031 -1.272453 9 6 0 0.659087 0.917000 0.482476 10 1 0 0.514805 0.483755 1.465391 11 1 0 1.009177 1.937160 0.615513 12 6 0 1.696554 0.135286 -0.286781 13 1 0 1.952407 0.537892 -1.252647 14 6 0 2.276242 -0.969714 0.133182 15 1 0 2.044420 -1.401937 1.089203 16 1 0 3.004575 -1.488682 -0.460496 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973977 1.9310185 1.6600095 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 217.6503334265 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: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000313 -0.000622 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=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) = -231.692658896 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000108203 0.000092901 0.000073633 2 1 0.000061374 -0.000006078 -0.000016540 3 1 0.000045514 -0.000018294 -0.000037368 4 6 0.000111267 0.000019626 -0.000044381 5 1 -0.000090515 -0.000005914 0.000006830 6 6 0.000109540 -0.000279380 -0.000053720 7 1 0.000067987 -0.000000871 0.000221791 8 1 -0.000144490 0.000071716 -0.000001876 9 6 -0.000042056 0.000150418 0.000152912 10 1 0.000101707 -0.000025252 -0.000091842 11 1 0.000022070 0.000031920 0.000111868 12 6 -0.000065410 -0.000133382 -0.000110423 13 1 0.000057263 0.000062242 0.000049984 14 6 -0.000232900 -0.000260406 -0.000270475 15 1 0.000024417 0.000101537 0.000022400 16 1 0.000082436 0.000199217 -0.000012793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279380 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000293999 RMS 0.000089678 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46282742D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85132 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346741 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R2 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R3 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R4 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R5 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R6 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R7 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R8 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R9 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R10 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R11 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R12 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R13 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R14 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R15 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 A1 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A2 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A3 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A4 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A5 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A6 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A7 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A8 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A9 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A10 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A11 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A12 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A13 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A14 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A15 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A16 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A17 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A18 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A19 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A20 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A21 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A22 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A23 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A24 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 D1 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D2 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D3 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D4 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D5 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D6 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D7 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D8 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D9 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D10 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D11 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D12 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D15 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D16 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D17 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D18 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D19 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D20 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D21 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D22 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D23 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D24 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D25 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D26 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D27 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D28 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D29 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012347 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733959 -2.200106 1.580319 2 1 0 -6.352564 -1.750051 0.825336 3 1 0 -6.086513 -3.126031 1.993506 4 6 0 -4.605762 -1.649403 1.976231 5 1 0 -4.015267 -2.125332 2.738219 6 6 0 -4.058840 -0.346316 1.448333 7 1 0 -4.728121 0.053486 0.694665 8 1 0 -3.096032 -0.518069 0.973493 9 6 0 -3.874590 0.702085 2.579389 10 1 0 -4.813015 0.825881 3.106914 11 1 0 -3.618352 1.655836 2.126003 12 6 0 -2.781853 0.304450 3.541560 13 1 0 -1.796502 0.227838 3.112923 14 6 0 -2.957707 0.049910 4.821163 15 1 0 -3.925377 0.115921 5.283526 16 1 0 -2.142082 -0.231125 5.459918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073478 1.824480 0.000000 4 C 1.316377 2.094279 2.091256 0.000000 5 H 2.073699 3.043504 2.417862 1.075090 0.000000 6 C 2.501995 2.760392 3.483602 1.508587 2.197863 7 H 2.621978 2.430768 3.693446 2.134763 3.071078 8 H 3.186871 3.484929 4.096934 2.136512 2.557839 9 C 3.588608 3.902566 4.459858 2.535332 2.835366 10 H 3.512155 3.769779 4.298731 2.729182 3.079285 11 H 4.431913 4.557161 5.382901 3.452827 3.850919 12 C 4.339839 4.934453 5.008538 3.097490 2.840864 13 H 4.873126 5.468345 5.559292 3.564834 3.255876 14 C 4.824232 5.543603 5.279362 3.700998 3.191984 15 H 4.727440 5.408192 5.099509 3.810183 3.392622 16 H 5.641786 6.443185 5.996251 4.496366 3.808475 6 7 8 9 10 6 C 0.000000 7 H 1.084340 0.000000 8 H 1.087185 1.751609 0.000000 9 C 1.553185 2.168267 2.161904 0.000000 10 H 2.166500 2.534315 3.050528 1.083628 0.000000 11 H 2.159139 2.418231 2.515345 1.086673 1.754489 12 C 2.536887 3.457710 2.714814 1.509292 2.141595 13 H 2.866826 3.804309 2.611956 2.197276 3.075231 14 C 3.570080 4.490252 3.891824 2.508297 2.642526 15 H 3.865254 4.658964 4.434652 2.767404 2.455521 16 H 4.447476 5.429202 4.595689 3.488540 3.713188 11 12 13 14 15 11 H 0.000000 12 C 2.128327 0.000000 13 H 2.516412 1.077272 0.000000 14 C 3.206141 1.316472 2.073195 0.000000 15 H 3.526409 2.092280 3.042393 1.074487 0.000000 16 H 4.105482 2.091947 2.416290 1.073421 1.825293 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 -2.538840 -0.682838 0.181127 2 1 0 -3.144080 0.062825 0.663714 3 1 0 -2.955982 -1.670409 0.125900 4 6 0 -1.352952 -0.402466 -0.316780 5 1 0 -0.772798 -1.175408 -0.787738 6 6 0 -0.702563 0.957642 -0.262602 7 1 0 -1.362062 1.659598 0.235508 8 1 0 -0.535581 1.324914 -1.272156 9 6 0 0.659740 0.916076 0.482235 10 1 0 0.515640 0.482348 1.464765 11 1 0 1.010017 1.936031 0.615865 12 6 0 1.697309 0.135573 -0.287329 13 1 0 1.955482 0.539734 -1.251962 14 6 0 2.276630 -0.969419 0.132762 15 1 0 2.044622 -1.401880 1.088624 16 1 0 3.008798 -1.485158 -0.458995 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122853 1.9291349 1.6589943 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 217.6529841217 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: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 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) = -231.692661028 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 0.000107392 0.000016281 -0.000002944 2 1 0.000002324 -0.000000640 0.000009192 3 1 -0.000005595 -0.000002923 -0.000001509 4 6 -0.000127035 0.000121799 0.000059921 5 1 0.000026036 -0.000018072 -0.000042401 6 6 -0.000016639 -0.000054876 -0.000048461 7 1 -0.000014045 -0.000046045 -0.000037260 8 1 -0.000009064 0.000014868 -0.000000614 9 6 0.000083282 -0.000059246 0.000045669 10 1 0.000002696 -0.000003638 -0.000005429 11 1 -0.000012969 0.000022688 -0.000015859 12 6 -0.000066832 -0.000009387 0.000004544 13 1 -0.000010764 0.000011318 0.000016946 14 6 0.000024096 0.000065916 0.000008367 15 1 0.000015096 -0.000014206 -0.000009005 16 1 0.000002021 -0.000043836 0.000018843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127035 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095983 RMS 0.000027948 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 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28564666D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103498 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R2 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R3 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R4 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R5 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R6 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R7 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R8 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R9 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R10 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R11 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R12 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R13 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R14 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R15 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 A1 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A2 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A3 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A4 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A5 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A6 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A7 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A8 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A9 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A10 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A11 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A12 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A13 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A14 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A15 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A16 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A17 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A18 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A19 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A20 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A21 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A22 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A23 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A24 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 D1 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D2 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D3 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D4 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D5 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D6 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D7 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D8 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D9 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D10 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D11 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D12 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D15 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D16 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D17 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D18 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D19 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D20 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D21 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D22 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D23 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D24 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D25 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D26 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D27 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D28 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D29 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003488 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733695 -2.199895 1.581242 2 1 0 -6.353228 -1.749592 0.827182 3 1 0 -6.085508 -3.126222 1.994172 4 6 0 -4.605411 -1.649000 1.976373 5 1 0 -4.013529 -2.125596 2.736843 6 6 0 -4.058930 -0.346110 1.447964 7 1 0 -4.728718 0.053250 0.694503 8 1 0 -3.096373 -0.517757 0.972620 9 6 0 -3.874221 0.702313 2.579024 10 1 0 -4.812731 0.826562 3.106263 11 1 0 -3.617514 1.655987 2.125682 12 6 0 -2.782092 0.304273 3.541660 13 1 0 -1.796575 0.227403 3.113490 14 6 0 -2.958455 0.049738 4.821182 15 1 0 -3.926280 0.115860 5.283159 16 1 0 -2.143277 -0.232237 5.460140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073483 1.824459 0.000000 4 C 1.316298 2.094188 2.091217 0.000000 5 H 2.073622 3.043415 2.417832 1.075073 0.000000 6 C 2.501823 2.760242 3.483444 1.508436 2.197689 7 H 2.621631 2.430407 3.693110 2.134491 3.070833 8 H 3.186767 3.485065 4.096656 2.136452 2.557109 9 C 3.588318 3.902085 4.459767 2.535054 2.835733 10 H 3.511881 3.768808 4.298977 2.729110 3.080654 11 H 4.431982 4.557215 5.383105 3.452705 3.851066 12 C 4.338901 4.933535 5.007552 3.096755 2.840498 13 H 4.872420 5.467980 5.558293 3.564194 3.254743 14 C 4.822864 5.542031 5.277989 3.700150 3.192135 15 H 4.725851 5.406082 5.098117 3.809303 3.393444 16 H 5.639915 6.441301 5.994103 4.495104 3.807755 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 H 1.087167 1.751556 0.000000 9 C 1.553256 2.168610 2.161979 0.000000 10 H 2.166410 2.534099 3.050494 1.083614 0.000000 11 H 2.159292 2.419053 2.515214 1.086698 1.754432 12 C 2.537100 3.458131 2.715598 1.509255 2.141461 13 H 2.867254 3.805166 2.613056 2.197227 3.075101 14 C 3.570202 4.490359 3.892621 2.508337 2.642488 15 H 3.865196 4.658712 4.435196 2.767487 2.455560 16 H 4.447500 5.429301 4.596493 3.488607 3.713190 11 12 13 14 15 11 H 0.000000 12 C 2.128392 0.000000 13 H 2.516433 1.077257 0.000000 14 C 3.206261 1.316461 2.073100 0.000000 15 H 3.526612 2.092245 3.042294 1.074467 0.000000 16 H 4.105773 2.092007 2.416245 1.073449 1.825265 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 -2.538034 -0.683393 0.181306 2 1 0 -3.143090 0.061577 0.665173 3 1 0 -2.955099 -1.670947 0.125109 4 6 0 -1.352524 -0.402242 -0.316850 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 1 0 -1.362718 1.659381 0.236014 8 1 0 -0.536330 1.325810 -1.271886 9 6 0 0.659780 0.916492 0.481948 10 1 0 0.515741 0.483149 1.464641 11 1 0 1.010301 1.936428 0.615276 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 2.043858 -1.401904 1.088871 16 1 0 3.007622 -1.486172 -0.458918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622609810 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: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche3 optimisation\gauche3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000004659 -0.000010688 0.000000773 2 1 -0.000006189 0.000002687 0.000003156 3 1 -0.000007465 0.000005236 0.000005212 4 6 0.000045278 -0.000021285 -0.000030449 5 1 -0.000011751 0.000005426 0.000017474 6 6 -0.000013871 0.000018058 0.000011753 7 1 -0.000001883 0.000012907 -0.000009251 8 1 0.000002700 -0.000005133 0.000005485 9 6 0.000015337 0.000001471 0.000006542 10 1 -0.000011193 -0.000000612 0.000001855 11 1 -0.000005152 0.000004015 -0.000012692 12 6 -0.000007113 -0.000004303 -0.000021107 13 1 0.000000986 -0.000001285 0.000002985 14 6 0.000003912 -0.000010371 0.000012408 15 1 0.000001612 -0.000000041 0.000000790 16 1 -0.000000549 0.000003917 0.000005066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045278 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018340 RMS 0.000006658 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 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01418137D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71909 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032594 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R4 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R5 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R6 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R7 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R8 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R9 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R10 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R11 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R14 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R15 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 A1 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A2 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A3 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A4 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A5 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A6 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A7 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A8 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A9 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A10 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A11 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A12 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A13 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A14 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A15 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A16 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A17 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A18 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A19 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A20 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A21 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A22 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A23 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A24 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 D1 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D2 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D3 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D4 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D5 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D6 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D7 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D8 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D9 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D10 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D11 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D12 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D15 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D16 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D17 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D18 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D19 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D20 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D21 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D22 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D23 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D24 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D25 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D26 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D27 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D28 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D29 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.961 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7757 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9151 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5323 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5465 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7393 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7278 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7776 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5313 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3199 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6429 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1902 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4616 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8692 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2812 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0621 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7806 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8428 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3763 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6968 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6333 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4649 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.5717 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.5191 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8859 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.672 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3806 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2145 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6738 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -171.9858 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0258 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2862 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.6183 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8993 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7887 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5434 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4583 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2126 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.8111 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 4.518 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.5227 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8065 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3356 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8457 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9931 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733695 -2.199895 1.581242 2 1 0 -6.353228 -1.749592 0.827182 3 1 0 -6.085508 -3.126222 1.994172 4 6 0 -4.605411 -1.649000 1.976373 5 1 0 -4.013529 -2.125596 2.736843 6 6 0 -4.058930 -0.346110 1.447964 7 1 0 -4.728718 0.053250 0.694503 8 1 0 -3.096373 -0.517757 0.972620 9 6 0 -3.874221 0.702313 2.579024 10 1 0 -4.812731 0.826562 3.106263 11 1 0 -3.617514 1.655987 2.125682 12 6 0 -2.782092 0.304273 3.541660 13 1 0 -1.796575 0.227403 3.113490 14 6 0 -2.958455 0.049738 4.821182 15 1 0 -3.926280 0.115860 5.283159 16 1 0 -2.143277 -0.232237 5.460140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073483 1.824459 0.000000 4 C 1.316298 2.094188 2.091217 0.000000 5 H 2.073622 3.043415 2.417832 1.075073 0.000000 6 C 2.501823 2.760242 3.483444 1.508436 2.197689 7 H 2.621631 2.430407 3.693110 2.134491 3.070833 8 H 3.186767 3.485065 4.096656 2.136452 2.557109 9 C 3.588318 3.902085 4.459767 2.535054 2.835733 10 H 3.511881 3.768808 4.298977 2.729110 3.080654 11 H 4.431982 4.557215 5.383105 3.452705 3.851066 12 C 4.338901 4.933535 5.007552 3.096755 2.840498 13 H 4.872420 5.467980 5.558293 3.564194 3.254743 14 C 4.822864 5.542031 5.277989 3.700150 3.192135 15 H 4.725851 5.406082 5.098117 3.809303 3.393444 16 H 5.639915 6.441301 5.994103 4.495104 3.807755 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 H 1.087167 1.751556 0.000000 9 C 1.553256 2.168610 2.161979 0.000000 10 H 2.166410 2.534099 3.050494 1.083614 0.000000 11 H 2.159292 2.419053 2.515214 1.086698 1.754432 12 C 2.537100 3.458131 2.715598 1.509255 2.141461 13 H 2.867254 3.805166 2.613056 2.197227 3.075101 14 C 3.570202 4.490359 3.892621 2.508337 2.642488 15 H 3.865196 4.658712 4.435196 2.767487 2.455560 16 H 4.447500 5.429301 4.596493 3.488607 3.713190 11 12 13 14 15 11 H 0.000000 12 C 2.128392 0.000000 13 H 2.516433 1.077257 0.000000 14 C 3.206261 1.316461 2.073100 0.000000 15 H 3.526612 2.092245 3.042294 1.074467 0.000000 16 H 4.105773 2.092007 2.416245 1.073449 1.825265 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 -2.538034 -0.683393 0.181306 2 1 0 -3.143090 0.061577 0.665173 3 1 0 -2.955099 -1.670947 0.125109 4 6 0 -1.352524 -0.402242 -0.316850 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 1 0 -1.362718 1.659381 0.236014 8 1 0 -0.536330 1.325810 -1.271886 9 6 0 0.659780 0.916492 0.481948 10 1 0 0.515741 0.483149 1.464641 11 1 0 1.010301 1.936428 0.615276 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 2.043858 -1.401904 1.088871 16 1 0 3.007622 -1.486172 -0.458918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 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 -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.399800 0.396779 0.544575 -0.038965 -0.080362 2 H 0.399800 0.472540 -0.021970 -0.054821 0.002189 -0.001840 3 H 0.396779 -0.021970 0.467841 -0.051776 -0.001941 0.002671 4 C 0.544575 -0.054821 -0.051776 5.290708 0.394986 0.265647 5 H -0.038965 0.002189 -0.001941 0.394986 0.441876 -0.039532 6 C -0.080362 -0.001840 0.002671 0.265647 -0.039532 5.462602 7 H 0.001974 0.002397 0.000058 -0.050626 0.002173 0.393966 8 H 0.000660 0.000083 -0.000066 -0.048369 -0.000046 0.383749 9 C 0.000544 0.000012 -0.000070 -0.090448 -0.001728 0.248865 10 H 0.000861 0.000046 -0.000011 -0.000313 0.000339 -0.041339 11 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044831 12 C 0.000198 -0.000001 0.000001 -0.000168 0.004259 -0.091464 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000110 0.001673 0.000615 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.001974 0.000660 0.000544 0.000861 -0.000026 0.000198 2 H 0.002397 0.000083 0.000012 0.000046 -0.000001 -0.000001 3 H 0.000058 -0.000066 -0.000070 -0.000011 0.000001 0.000001 4 C -0.050626 -0.048369 -0.090448 -0.000313 0.004085 -0.000168 5 H 0.002173 -0.000046 -0.001728 0.000339 0.000020 0.004259 6 C 0.393966 0.383749 0.248865 -0.041339 -0.044831 -0.091464 7 H 0.491681 -0.023284 -0.037509 -0.000745 -0.002192 0.003525 8 H -0.023284 0.514247 -0.048713 0.003157 -0.000458 -0.001453 9 C -0.037509 -0.048713 5.455926 0.388733 0.386852 0.270163 10 H -0.000745 0.003157 0.388733 0.489418 -0.021922 -0.048858 11 H -0.002192 -0.000458 0.386852 -0.021922 0.503833 -0.048704 12 C 0.003525 -0.001453 0.270163 -0.048858 -0.048704 5.288898 13 H -0.000037 0.001978 -0.040631 0.002209 -0.000654 0.397757 14 C -0.000048 0.000180 -0.078907 0.001850 0.001060 0.541977 15 H 0.000000 0.000006 -0.001787 0.002248 0.000055 -0.054379 16 H 0.000001 0.000000 0.002579 0.000054 -0.000063 -0.051582 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000066 0.000002 5 H 0.000078 0.001673 0.000050 0.000035 6 C 0.000038 0.000615 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001978 0.000180 0.000006 0.000000 9 C -0.040631 -0.078907 -0.001787 0.002579 10 H 0.002209 0.001850 0.002248 0.000054 11 H -0.000654 0.001060 0.000055 -0.000063 12 C 0.397757 0.541977 -0.054379 -0.051582 13 H 0.460404 -0.041055 0.002299 -0.002096 14 C -0.041055 5.195652 0.399411 0.395995 15 H 0.002299 0.399411 0.464950 -0.021368 16 H -0.002096 0.395995 -0.021368 0.466347 Mulliken charges: 1 1 C -0.421825 2 H 0.201568 3 H 0.208482 4 C -0.203812 5 H 0.234535 6 C -0.458715 7 H 0.218668 8 H 0.218329 9 C -0.453880 10 H 0.224273 11 H 0.222945 12 C -0.210168 13 H 0.219557 14 C -0.418567 15 H 0.208445 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 4 C 0.030723 6 C -0.021718 9 C -0.006662 12 C 0.009388 14 C 0.000044 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622609810D+02 E-N=-9.735414221012D+02 KE= 2.312811750550D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche3 optimisation||0,1|C,-5.733695196,-2.1998954745,1.5812415906|H,-6.35322 81536,-1.7495924811,0.8271818435|H,-6.0855081868,-3.126222126,1.994172 463|C,-4.6054107162,-1.6490002582,1.9763727796|H,-4.013528952,-2.12559 5713,2.7368429924|C,-4.058930062,-0.346110477,1.4479638879|H,-4.728718 0108,0.0532497311,0.6945026674|H,-3.0963725747,-0.5177568771,0.9726200 176|C,-3.8742210562,0.702312899,2.5790238489|H,-4.812731357,0.82656179 06,3.1062626021|H,-3.6175135778,1.6559868179,2.1256818003|C,-2.7820916 707,0.3042727924,3.5416597401|H,-1.7965748456,0.2274026723,3.113489802 8|C,-2.9584552412,0.0497381585,4.8211817502|H,-3.9262798848,0.11585957 05,5.2831594089|H,-2.1432773846,-0.2322365754,5.4601404046||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1.176e-0 05|Dipole=0.0708876,0.1024688,-0.0492847|Quadrupole=0.9454767,-1.13237 1,0.1868943,-0.1151164,0.2607048,-1.6382299|PG=C01 [X(C6H10)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:22:35 2015.