Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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; ------------- react_gauche3 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83283 1.4285 -0.17576 H -0.84005 1.79146 0.83077 H -1.50112 2.01483 -0.77116 C 0.59251 1.53395 -0.74926 H 0.59974 1.17098 -1.75579 H 0.90732 2.55651 -0.73659 C 1.55436 0.69007 0.10766 H 2.05163 1.13169 0.94587 C 1.77097 -0.61188 -0.19988 H 1.27371 -1.0535 -1.03809 H 2.43927 -1.19821 0.39551 C -1.28591 -0.04323 -0.194 H -0.5637 -0.8266 -0.0959 C -2.59935 -0.34617 -0.3343 H -2.91416 -1.36873 -0.34697 H -3.32157 0.43721 -0.4324 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 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) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -150.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 0.0002 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0001 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -179.9998 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832827 1.428500 -0.175765 2 1 0 -0.840053 1.791465 0.830766 3 1 0 -1.501124 2.014834 -0.771157 4 6 0 0.592510 1.533948 -0.749260 5 1 0 0.599736 1.170983 -1.755791 6 1 0 0.907318 2.556511 -0.736589 7 6 0 1.554359 0.690066 0.107660 8 1 0 2.051627 1.131687 0.945869 9 6 0 1.770974 -0.611880 -0.199879 10 1 0 1.273708 -1.053500 -1.038091 11 1 0 2.439271 -1.198214 0.395513 12 6 0 -1.285914 -0.043226 -0.194002 13 1 0 -0.563697 -0.826603 -0.095903 14 6 0 -2.599349 -0.346166 -0.334298 15 1 0 -2.914157 -1.368729 -0.346967 16 1 0 -3.321566 0.437211 -0.432399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 3.109057 2.968226 4.043534 2.272510 3.067328 9 C 3.308098 3.695370 4.234691 2.509019 2.640315 10 H 3.367702 4.006798 4.145554 2.691159 2.432624 11 H 4.234691 4.458877 5.216465 3.490808 3.691219 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 2.790944 3.067328 2.708485 2.845902 14 C 2.509019 3.003658 2.640315 3.727598 3.815302 15 H 3.490808 3.959266 3.691219 4.569911 4.558769 16 H 2.691159 3.096368 2.432624 4.077159 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 3.327561 1.355200 2.105120 0.000000 10 H 3.641061 2.105120 3.052261 1.070000 0.000000 11 H 4.210284 2.105120 2.425200 1.070000 1.853294 12 C 3.444314 2.948875 3.717379 3.109335 2.878333 13 H 3.744306 2.613022 3.429302 2.346829 2.077320 14 C 4.569911 4.303765 5.045241 4.380456 3.999527 15 H 5.492084 4.940947 5.708110 4.748148 4.256199 16 H 4.739981 4.912254 5.590449 5.204673 4.868842 11 12 13 14 15 11 H 0.000000 12 C 3.944430 0.000000 13 H 3.065518 1.070000 0.000000 14 C 5.162006 1.355200 2.105120 0.000000 15 H 5.407360 2.105120 2.425200 1.070000 0.000000 16 H 6.045436 2.105120 3.052261 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 0.604119 1.017752 -0.209565 2 1 0 0.543037 1.286156 -1.243552 3 1 0 1.247009 1.704808 0.299893 4 6 0 -0.801395 1.068275 0.417792 5 1 0 -0.740313 0.799872 1.451778 6 1 0 -1.196146 2.058838 0.329154 7 6 0 -1.726676 0.079429 -0.315447 8 1 0 -2.289863 0.403569 -1.165537 9 6 0 -1.827623 -1.201293 0.115979 10 1 0 -1.264439 -1.525432 0.966072 11 1 0 -2.470512 -1.888349 -0.393479 12 6 0 1.172265 -0.407918 -0.081992 13 1 0 0.510798 -1.248949 -0.076688 14 6 0 2.510009 -0.597307 0.023553 15 1 0 2.904760 -1.587870 0.112189 16 1 0 3.171476 0.243725 0.018250 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169757 2.2334483 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 219.9050705482 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) = -231.676752137 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 5.454203 0.383575 0.391913 0.238590 -0.044586 -0.042348 2 H 0.383575 0.498790 -0.021920 -0.045897 0.003191 -0.001221 3 H 0.391913 -0.021920 0.484523 -0.039045 -0.001289 -0.001685 4 C 0.238590 -0.045897 -0.039045 5.452833 0.392583 0.389766 5 H -0.044586 0.003191 -0.001289 0.392583 0.481330 -0.021227 6 H -0.042348 -0.001221 -0.001685 0.389766 -0.021227 0.491407 7 C -0.098249 -0.001067 0.004044 0.282186 -0.045882 -0.041960 8 H 0.001051 0.000496 -0.000031 -0.029946 0.001593 -0.001477 9 C 0.001246 0.000365 -0.000082 -0.090268 -0.000395 0.002704 10 H 0.000337 0.000022 -0.000012 -0.001637 0.001537 0.000026 11 H -0.000066 0.000001 0.000001 0.002470 0.000054 -0.000055 12 C 0.278474 -0.047190 -0.045841 -0.086644 -0.000737 0.003946 13 H -0.031979 0.001069 0.001719 -0.002845 0.000623 0.000022 14 C -0.084854 -0.001183 0.000227 0.002572 0.000224 -0.000046 15 H 0.002626 -0.000061 0.000056 -0.000077 -0.000003 0.000001 16 H -0.001427 0.000259 0.001543 0.000010 0.000006 -0.000001 7 8 9 10 11 12 1 C -0.098249 0.001051 0.001246 0.000337 -0.000066 0.278474 2 H -0.001067 0.000496 0.000365 0.000022 0.000001 -0.047190 3 H 0.004044 -0.000031 -0.000082 -0.000012 0.000001 -0.045841 4 C 0.282186 -0.029946 -0.090268 -0.001637 0.002470 -0.086644 5 H -0.045882 0.001593 -0.000395 0.001537 0.000054 -0.000737 6 H -0.041960 -0.001477 0.002704 0.000026 -0.000055 0.003946 7 C 5.314398 0.400334 0.520198 -0.054743 -0.049547 -0.010218 8 H 0.400334 0.440352 -0.039669 0.001916 -0.001310 0.000035 9 C 0.520198 -0.039669 5.248869 0.402259 0.394429 -0.008251 10 H -0.054743 0.001916 0.402259 0.461583 -0.018301 -0.000752 11 H -0.049547 -0.001310 0.394429 -0.018301 0.458660 0.000148 12 C -0.010218 0.000035 -0.008251 -0.000752 0.000148 5.327861 13 H 0.001800 0.000092 -0.000667 -0.001373 0.000296 0.391795 14 C 0.000353 -0.000001 0.000239 0.000071 -0.000001 0.533945 15 H 0.000003 0.000000 0.000009 0.000000 0.000000 -0.051971 16 H -0.000008 0.000000 -0.000004 -0.000001 0.000000 -0.054636 13 14 15 16 1 C -0.031979 -0.084854 0.002626 -0.001427 2 H 0.001069 -0.001183 -0.000061 0.000259 3 H 0.001719 0.000227 0.000056 0.001543 4 C -0.002845 0.002572 -0.000077 0.000010 5 H 0.000623 0.000224 -0.000003 0.000006 6 H 0.000022 -0.000046 0.000001 -0.000001 7 C 0.001800 0.000353 0.000003 -0.000008 8 H 0.000092 -0.000001 0.000000 0.000000 9 C -0.000667 0.000239 0.000009 -0.000004 10 H -0.001373 0.000071 0.000000 -0.000001 11 H 0.000296 -0.000001 0.000000 0.000000 12 C 0.391795 0.533945 -0.051971 -0.054636 13 H 0.421471 -0.037175 -0.000871 0.001835 14 C -0.037175 5.218814 0.395432 0.400058 15 H -0.000871 0.395432 0.467298 -0.019343 16 H 0.001835 0.400058 -0.019343 0.469008 Mulliken charges: 1 1 C -0.448507 2 H 0.230769 3 H 0.225879 4 C -0.464651 5 H 0.232980 6 H 0.222150 7 C -0.221642 8 H 0.226565 9 C -0.430982 10 H 0.209068 11 H 0.213220 12 C -0.229963 13 H 0.254186 14 C -0.428676 15 H 0.206900 16 H 0.202700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008142 4 C -0.009521 7 C 0.004923 9 C -0.008693 12 C 0.024224 14 C -0.019075 Electronic spatial extent (au): = 724.0783 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= -671.6556 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= 2.199050705482D+02 E-N=-9.779556006881D+02 KE= 2.311595870461D+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 0.008991878 -0.029150035 -0.004533017 2 1 -0.000239234 0.004685123 0.009922347 3 1 -0.007766229 0.005293400 -0.002995183 4 6 0.011170558 -0.007749761 0.024122088 5 1 0.000779337 -0.001924606 -0.008622035 6 1 0.003481683 0.010024843 -0.002761185 7 6 0.001001295 -0.041909231 -0.031689720 8 1 -0.001326670 0.003685375 0.002159234 9 6 0.001869333 0.050869505 0.017427976 10 1 0.005014346 -0.004385471 -0.002140062 11 1 -0.000166380 -0.005626639 -0.001304440 12 6 -0.062116136 0.007423246 -0.006579627 13 1 -0.002506180 0.004960437 0.003144521 14 6 0.053118233 0.006314242 0.004984800 15 1 -0.005645388 -0.000551132 -0.000318932 16 1 -0.005660444 -0.001959294 -0.000816764 ------------------------------------------------------------------- Cartesian Forces: Max 0.062116136 RMS 0.017586739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041772590 RMS 0.011908182 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=-3.59499784D-02 EMin= 2.36824098D-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)= 0.29347125 RMS(Int)= 0.01409446 Iteration 2 RMS(Cart)= 0.02373156 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R2 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R3 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R4 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R5 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R6 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R7 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R8 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R9 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R10 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R11 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R12 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R13 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R14 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R15 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 A1 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A2 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A3 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A4 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A5 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A6 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A7 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A8 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A9 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A10 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A11 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A12 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A13 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A14 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A15 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A16 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A17 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A18 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A19 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A20 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A21 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A22 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A23 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A24 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 D1 3.14159 0.00757 0.00000 0.04995 0.05098 -3.09061 D2 -1.04720 0.00135 0.00000 -0.00506 -0.00437 -1.05156 D3 1.04720 0.00008 0.00000 -0.03420 -0.03564 1.01155 D4 -1.04720 0.00064 0.00000 -0.01028 -0.00911 -1.05631 D5 1.04720 -0.00558 0.00000 -0.06530 -0.06446 0.98273 D6 3.14159 -0.00685 0.00000 -0.09443 -0.09574 3.04585 D7 1.04720 0.00082 0.00000 -0.01562 -0.01501 1.03218 D8 3.14159 -0.00540 0.00000 -0.07064 -0.07037 3.07123 D9 -1.04720 -0.00667 0.00000 -0.09977 -0.10164 -1.14884 D10 -1.57080 -0.00340 0.00000 -0.00079 -0.00086 -1.57166 D11 1.57080 -0.00441 0.00000 -0.02047 -0.02047 1.55032 D12 2.61799 0.00603 0.00000 0.07079 0.06949 2.68748 D13 -0.52360 0.00503 0.00000 0.05111 0.04987 -0.47372 D14 0.52360 0.00297 0.00000 0.06010 0.06137 0.58497 D15 -2.61799 0.00197 0.00000 0.04042 0.04176 -2.57623 D16 -1.57080 0.00718 0.00000 0.12534 0.12637 -1.44443 D17 1.57080 0.00984 0.00000 0.17756 0.17822 1.74902 D18 2.61799 -0.00296 0.00000 0.02904 0.02910 2.64709 D19 -0.52360 -0.00029 0.00000 0.08127 0.08095 -0.44265 D20 0.52360 0.00491 0.00000 0.08987 0.08935 0.61294 D21 -2.61799 0.00758 0.00000 0.14210 0.14120 -2.47679 D22 0.00000 0.00209 0.00000 0.02528 0.02501 0.02502 D23 -3.14159 -0.00059 0.00000 -0.01490 -0.01517 3.12643 D24 -3.14159 0.00476 0.00000 0.07751 0.07777 -3.06382 D25 0.00000 0.00208 0.00000 0.03732 0.03759 0.03759 D26 -3.14159 0.00076 0.00000 0.01377 0.01382 -3.12777 D27 0.00000 0.00070 0.00000 0.01280 0.01285 0.01286 D28 0.00000 -0.00024 0.00000 -0.00592 -0.00598 -0.00597 D29 -3.14159 -0.00031 0.00000 -0.00689 -0.00694 3.13465 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.106437 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877596 1.290103 -0.162870 2 1 0 -0.884883 1.674275 0.850030 3 1 0 -1.494864 1.935136 -0.773230 4 6 0 0.593423 1.387725 -0.712202 5 1 0 0.630441 1.059917 -1.741321 6 1 0 0.851861 2.438905 -0.682126 7 6 0 1.673312 0.651950 0.084673 8 1 0 2.072943 1.164124 0.938876 9 6 0 2.176550 -0.524829 -0.235833 10 1 0 1.859209 -1.040707 -1.119624 11 1 0 2.943420 -0.977190 0.362558 12 6 0 -1.563824 -0.073331 -0.169731 13 1 0 -0.967265 -0.939470 -0.009388 14 6 0 -2.864174 -0.208454 -0.344808 15 1 0 -3.324161 -1.177423 -0.332888 16 1 0 -3.493576 0.646153 -0.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.081493 1.753596 0.000000 4 C 1.573274 2.169808 2.159705 0.000000 5 H 2.195146 3.064105 2.494018 1.080701 0.000000 6 H 2.140186 2.438942 2.401916 1.082901 1.752863 7 C 2.641145 2.859244 3.524188 1.530534 2.142025 8 H 3.152046 3.002812 4.031751 2.228236 3.045510 9 C 3.553464 3.922694 4.451910 2.528059 2.677381 10 H 3.719967 4.333670 4.497269 2.768661 2.511772 11 H 4.474020 4.682286 5.428630 3.502916 3.731754 12 C 1.526404 2.134246 2.098311 2.661330 2.927276 13 H 2.236648 2.752644 3.020790 2.888863 3.090276 14 C 2.495049 2.981594 2.579444 3.825930 3.971316 15 H 3.478975 3.934660 3.637066 4.698013 4.756916 16 H 2.715384 3.113101 2.393674 4.159027 4.325925 6 7 8 9 10 6 H 0.000000 7 C 2.110917 0.000000 8 H 2.396613 1.073168 0.000000 9 C 3.276843 1.319387 2.059912 0.000000 10 H 3.648815 2.085660 3.023968 1.071411 0.000000 11 H 4.139528 2.084345 2.382247 1.072750 1.837502 12 C 3.522700 3.327131 3.998297 3.768106 3.681748 13 H 3.895538 3.084495 3.816697 3.179116 3.038392 14 C 4.575064 4.638268 5.282702 5.051819 4.858326 15 H 5.535246 5.338136 6.019049 5.540137 5.244518 16 H 4.704156 5.200137 5.773363 5.795912 5.646128 11 12 13 14 15 11 H 0.000000 12 C 4.627693 0.000000 13 H 3.928514 1.063856 0.000000 14 C 5.900803 1.319023 2.060378 0.000000 15 H 6.309224 2.084328 2.390864 1.072674 0.000000 16 H 6.694649 2.086210 3.023163 1.073003 1.839257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697090 0.867109 -0.184930 2 1 0 0.664773 1.178635 -1.222000 3 1 0 1.311873 1.570443 0.360039 4 6 0 -0.760260 0.962992 0.399988 5 1 0 -0.758858 0.708001 1.450174 6 1 0 -1.050311 2.001915 0.304151 7 6 0 -1.839813 0.143276 -0.310761 8 1 0 -2.278056 0.582508 -1.186380 9 6 0 -2.299001 -1.021213 0.106245 10 1 0 -1.942045 -1.464301 1.014087 11 1 0 -3.068608 -1.535689 -0.435800 12 6 0 1.423135 -0.473072 -0.103183 13 1 0 0.848124 -1.364433 -0.184583 14 6 0 2.731284 -0.559726 0.041937 15 1 0 3.219121 -1.514119 0.084115 16 1 0 3.339374 0.320844 0.120425 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132891 1.7685481 1.5204082 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 214.3920792772 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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) = -231.685713840 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 0.004329431 -0.006374613 -0.000360529 2 1 0.000696786 0.001420242 0.001746734 3 1 0.001162953 0.006223774 0.001319148 4 6 0.001112999 -0.005509039 0.007189017 5 1 -0.002560508 -0.000837279 -0.001959413 6 1 -0.000849278 0.002407444 -0.004224518 7 6 -0.008286199 -0.002712370 -0.003903407 8 1 -0.004019667 0.001359392 0.003974746 9 6 -0.001628998 0.007840994 0.000254990 10 1 -0.000519478 -0.004154634 -0.000238138 11 1 0.000335226 -0.002122478 -0.001620368 12 6 0.001041066 0.008264770 -0.003869982 13 1 0.007603200 -0.004968671 0.002366688 14 6 0.007433138 -0.000877126 0.000099776 15 1 -0.002682346 0.001024405 0.000315366 16 1 -0.003168325 -0.000984813 -0.001090110 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286199 RMS 0.003787992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020590608 RMS 0.005095259 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=-4.21388482D-03 EMin= 2.36496639D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589742 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880257 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R2 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R3 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R4 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R5 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R6 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R7 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R8 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R9 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R10 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R11 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R12 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R13 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R14 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R15 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 A1 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A2 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A3 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A4 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A5 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A6 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A7 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A8 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A9 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A10 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A11 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A12 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A13 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A14 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A15 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A16 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A17 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A18 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A19 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A20 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A21 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A22 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A23 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A24 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 D1 -3.09061 -0.00173 -0.01557 0.07398 0.05847 -3.03214 D2 -1.05156 -0.00130 0.00133 0.06117 0.06243 -0.98913 D3 1.01155 0.00066 0.01089 0.08646 0.09772 1.10928 D4 -1.05631 -0.00148 0.00278 0.05623 0.05885 -0.99746 D5 0.98273 -0.00105 0.01969 0.04342 0.06281 1.04555 D6 3.04585 0.00092 0.02925 0.06872 0.09810 -3.13923 D7 1.03218 0.00078 0.00459 0.08860 0.09312 1.12530 D8 3.07123 0.00121 0.02149 0.07579 0.09708 -3.11488 D9 -1.14884 0.00317 0.03105 0.10109 0.13237 -1.01647 D10 -1.57166 0.00314 0.00026 0.03854 0.03888 -1.53278 D11 1.55032 0.00304 0.00625 0.03835 0.04462 1.59494 D12 2.68748 -0.00100 -0.02123 0.03581 0.01470 2.70218 D13 -0.47372 -0.00110 -0.01523 0.03563 0.02043 -0.45329 D14 0.58497 0.00034 -0.01875 0.02028 0.00144 0.58641 D15 -2.57623 0.00024 -0.01276 0.02009 0.00718 -2.56905 D16 -1.44443 0.00021 -0.03860 -0.05087 -0.08991 -1.53434 D17 1.74902 -0.00132 -0.05444 -0.12778 -0.18196 1.56706 D18 2.64709 0.00412 -0.00889 -0.03396 -0.04311 2.60398 D19 -0.44265 0.00259 -0.02473 -0.11088 -0.13516 -0.57781 D20 0.61294 0.00034 -0.02729 -0.03984 -0.06748 0.54546 D21 -2.47679 -0.00119 -0.04313 -0.11675 -0.15954 -2.63633 D22 0.02502 -0.00121 -0.00764 0.00086 -0.00629 0.01873 D23 3.12643 0.00060 0.00463 0.03756 0.04268 -3.11408 D24 -3.06382 -0.00260 -0.02376 -0.07633 -0.10058 3.11879 D25 0.03759 -0.00079 -0.01148 -0.03963 -0.05160 -0.01401 D26 -3.12777 0.00076 -0.00422 0.01579 0.01152 -3.11625 D27 0.01286 0.00071 -0.00393 0.01448 0.01050 0.02336 D28 -0.00597 0.00058 0.00183 0.01519 0.01706 0.01109 D29 3.13465 0.00052 0.00212 0.01388 0.01605 -3.13249 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.632332 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854566 1.359268 -0.174163 2 1 0 -0.870416 1.752808 0.840126 3 1 0 -1.487761 1.988527 -0.792695 4 6 0 0.604872 1.482041 -0.710751 5 1 0 0.628227 1.200031 -1.758018 6 1 0 0.880091 2.531113 -0.631749 7 6 0 1.624097 0.655965 0.046578 8 1 0 2.068429 1.137187 0.900354 9 6 0 1.957108 -0.580377 -0.233727 10 1 0 1.524593 -1.108370 -1.062968 11 1 0 2.671377 -1.116942 0.361561 12 6 0 -1.438379 -0.038801 -0.156950 13 1 0 -0.758611 -0.843260 0.038396 14 6 0 -2.708674 -0.296193 -0.350624 15 1 0 -3.089711 -1.298824 -0.308292 16 1 0 -3.419862 0.482713 -0.557368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088075 0.000000 3 H 1.086041 1.761472 0.000000 4 C 1.559795 2.157548 2.154613 0.000000 5 H 2.175460 3.049893 2.455805 1.084824 0.000000 6 H 2.142811 2.415875 2.434548 1.087446 1.761732 7 C 2.585948 2.838200 3.487658 1.514849 2.131744 8 H 3.122147 3.003236 4.029600 2.203765 3.024082 9 C 3.416325 3.819922 4.333455 2.511904 2.694298 10 H 3.541131 4.188577 4.328752 2.771313 2.572019 11 H 4.341761 4.583535 5.317393 3.489271 3.746391 12 C 1.515167 2.127582 2.125245 2.606632 2.892920 13 H 2.214841 2.719346 3.039966 2.797738 3.053762 14 C 2.491868 2.999247 2.627927 3.777750 3.918463 15 H 3.475532 3.944185 3.688844 4.641674 4.708402 16 H 2.737871 3.172665 2.460868 4.149779 4.282888 6 7 8 9 10 6 H 0.000000 7 C 2.128345 0.000000 8 H 2.387994 1.076076 0.000000 9 C 3.316588 1.310728 2.061203 0.000000 10 H 3.721179 2.086593 3.031983 1.074005 0.000000 11 H 4.183740 2.083077 2.394775 1.073523 1.828789 12 C 3.493593 3.146884 3.846887 3.439263 3.277812 13 H 3.810621 2.815145 3.557710 2.741950 2.548786 14 C 4.577327 4.453906 5.142007 4.675890 4.368938 15 H 5.525611 5.115381 5.831071 5.098246 4.679489 16 H 4.763514 5.082941 5.716172 5.490602 5.218698 11 12 13 14 15 11 H 0.000000 12 C 4.280343 0.000000 13 H 3.456032 1.071167 0.000000 14 C 5.488696 1.310500 2.062369 0.000000 15 H 5.802752 2.082658 2.400367 1.073430 0.000000 16 H 6.364473 2.087723 3.032391 1.074814 1.828910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655564 0.942976 -0.193512 2 1 0 0.620661 1.252827 -1.235952 3 1 0 1.273007 1.651320 0.351004 4 6 0 -0.791729 1.036224 0.380602 5 1 0 -0.769180 0.839708 1.447240 6 1 0 -1.123749 2.060348 0.227397 7 6 0 -1.788312 0.101419 -0.273409 8 1 0 -2.282391 0.488711 -1.147383 9 6 0 -2.047632 -1.123009 0.115870 10 1 0 -1.563627 -1.559446 0.969538 11 1 0 -2.750168 -1.741227 -0.410153 12 6 0 1.311044 -0.421018 -0.118716 13 1 0 0.668853 -1.271585 -0.226070 14 6 0 2.598268 -0.598165 0.051830 15 1 0 3.029880 -1.580679 0.076869 16 1 0 3.273499 0.229460 0.171518 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028232 2.0011572 1.6448814 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 217.7265123470 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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) = -231.687817231 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 0.002127474 -0.000212709 0.003243447 2 1 -0.000378993 0.000515765 -0.000936828 3 1 0.000397402 0.001625357 0.003166030 4 6 0.000103744 -0.002966866 -0.003334581 5 1 -0.001620059 0.001096187 0.000018762 6 1 0.000175348 -0.001955980 -0.003382207 7 6 -0.007162306 0.008517961 0.007757947 8 1 0.000251223 0.000249445 0.000338267 9 6 0.002372048 -0.006554011 -0.002334101 10 1 0.001604804 -0.000504862 -0.001342184 11 1 -0.000027426 -0.000716532 -0.000759207 12 6 0.009202365 0.003571096 -0.002771683 13 1 0.001789072 -0.000303731 0.002517161 14 6 -0.006832057 -0.002020096 -0.001864641 15 1 -0.001037007 0.000345809 -0.000174940 16 1 -0.000965634 -0.000686831 -0.000141241 ------------------------------------------------------------------- Cartesian Forces: Max 0.009202365 RMS 0.003175167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349696 RMS 0.002346515 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=-4.80932465D-03 EMin= 2.32084435D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059489 RMS(Int)= 0.01152109 Iteration 2 RMS(Cart)= 0.02190846 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 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 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R2 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R3 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R4 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R5 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R6 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R7 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R8 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R9 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R10 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R11 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R12 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R13 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R14 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R15 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 A1 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A2 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A3 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A4 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A5 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A6 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A7 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A8 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A9 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A10 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A11 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A12 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A13 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A14 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A15 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A16 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A17 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A18 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A19 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A20 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A21 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A22 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A23 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A24 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 D1 -3.03214 0.00036 -0.00893 -0.04295 -0.05191 -3.08405 D2 -0.98913 -0.00028 -0.00953 -0.04935 -0.05894 -1.04807 D3 1.10928 -0.00078 -0.01492 -0.04577 -0.06074 1.04854 D4 -0.99746 0.00003 -0.00898 -0.04668 -0.05569 -1.05314 D5 1.04555 -0.00061 -0.00959 -0.05308 -0.06271 0.98283 D6 -3.13923 -0.00110 -0.01498 -0.04950 -0.06451 3.07944 D7 1.12530 0.00015 -0.01422 -0.03510 -0.04923 1.07607 D8 -3.11488 -0.00049 -0.01482 -0.04151 -0.05625 3.11205 D9 -1.01647 -0.00098 -0.02021 -0.03793 -0.05805 -1.07452 D10 -1.53278 0.00117 -0.00594 0.15650 0.15066 -1.38211 D11 1.59494 0.00076 -0.00681 0.13508 0.12847 1.72341 D12 2.70218 0.00086 -0.00224 0.14431 0.14180 2.84397 D13 -0.45329 0.00045 -0.00312 0.12289 0.11960 -0.33369 D14 0.58641 0.00144 -0.00022 0.14749 0.14729 0.73371 D15 -2.56905 0.00103 -0.00110 0.12607 0.12509 -2.44396 D16 -1.53434 0.00106 0.01373 0.18419 0.19786 -1.33647 D17 1.56706 0.00234 0.02778 0.22470 0.25229 1.81935 D18 2.60398 0.00105 0.00658 0.19482 0.20169 2.80567 D19 -0.57781 0.00233 0.02063 0.23533 0.25612 -0.32169 D20 0.54546 0.00058 0.01030 0.18254 0.19281 0.73827 D21 -2.63633 0.00186 0.02435 0.22306 0.24724 -2.38909 D22 0.01873 0.00090 0.00096 0.00384 0.00471 0.02343 D23 -3.11408 -0.00083 -0.00652 -0.02716 -0.03378 3.13533 D24 3.11879 0.00222 0.01535 0.04552 0.06097 -3.10343 D25 -0.01401 0.00049 0.00788 0.01451 0.02249 0.00848 D26 -3.11625 0.00026 -0.00176 0.01686 0.01517 -3.10108 D27 0.02336 0.00026 -0.00160 0.01666 0.01513 0.03849 D28 0.01109 -0.00018 -0.00260 -0.00532 -0.00799 0.00310 D29 -3.13249 -0.00018 -0.00245 -0.00552 -0.00803 -3.14052 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.367428 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854294 1.393332 -0.131374 2 1 0 -0.818711 1.796251 0.876732 3 1 0 -1.488085 2.046754 -0.719775 4 6 0 0.570439 1.433118 -0.733331 5 1 0 0.542097 1.088278 -1.760270 6 1 0 0.887438 2.469560 -0.743295 7 6 0 1.550602 0.614873 0.076433 8 1 0 1.890979 1.062466 0.994737 9 6 0 2.007307 -0.573577 -0.280745 10 1 0 1.719028 -1.039057 -1.205989 11 1 0 2.707892 -1.113836 0.326710 12 6 0 -1.436907 -0.001633 -0.096571 13 1 0 -0.766922 -0.786406 0.207673 14 6 0 -2.699089 -0.280446 -0.374939 15 1 0 -3.083968 -1.279744 -0.303483 16 1 0 -3.396992 0.476954 -0.682802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086226 0.000000 3 H 1.083913 1.749185 0.000000 4 C 1.547190 2.157292 2.148082 0.000000 5 H 2.167088 3.050706 2.474459 1.083661 0.000000 6 H 2.136900 2.447198 2.412971 1.083881 1.749696 7 C 2.536278 2.765823 3.452224 1.511940 2.148179 8 H 2.985652 2.809766 3.914901 2.206225 3.067607 9 C 3.475601 3.865517 4.390518 2.509233 2.664131 10 H 3.700446 4.337836 4.477076 2.766643 2.493582 11 H 4.380057 4.605222 5.356369 3.489896 3.727662 12 C 1.512143 2.135854 2.141703 2.548218 2.805755 13 H 2.207679 2.668416 3.067088 2.756866 3.016748 14 C 2.502824 3.068415 2.645997 3.708714 3.781247 15 H 3.485169 3.998255 3.712914 4.571551 4.569256 16 H 2.758466 3.289411 2.471753 4.081337 4.129295 6 7 8 9 10 6 H 0.000000 7 C 2.133449 0.000000 8 H 2.451074 1.076791 0.000000 9 C 3.275476 1.322335 2.077745 0.000000 10 H 3.635385 2.099633 3.047813 1.075106 0.000000 11 H 4.159290 2.095327 2.418657 1.073174 1.825544 12 C 3.453640 3.055360 3.660340 3.496234 3.502426 13 H 3.773932 2.711407 3.332002 2.824924 2.870927 14 C 4.534467 4.366372 4.974751 4.716456 4.559155 15 H 5.479304 5.021270 5.649904 5.140065 4.892976 16 H 4.725513 5.007409 5.578494 5.520119 5.361499 11 12 13 14 15 11 H 0.000000 12 C 4.312253 0.000000 13 H 3.492237 1.075785 0.000000 14 C 5.515641 1.322243 2.080553 0.000000 15 H 5.828406 2.095039 2.423502 1.073236 0.000000 16 H 6.389002 2.101106 3.050622 1.074944 1.824242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674446 0.959396 -0.213452 2 1 0 0.605118 1.295012 -1.244201 3 1 0 1.304657 1.664815 0.315779 4 6 0 -0.736495 1.003665 0.419859 5 1 0 -0.675464 0.727036 1.465839 6 1 0 -1.079791 2.030581 0.370975 7 6 0 -1.713754 0.111052 -0.311009 8 1 0 -2.086762 0.489683 -1.247483 9 6 0 -2.131263 -1.062406 0.133120 10 1 0 -1.809700 -1.459693 1.078960 11 1 0 -2.831587 -1.657790 -0.420745 12 6 0 1.291864 -0.420360 -0.172868 13 1 0 0.635457 -1.239235 -0.409269 14 6 0 2.566930 -0.649845 0.091463 15 1 0 2.975682 -1.642057 0.074928 16 1 0 3.252027 0.142635 0.332544 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040267 2.0057480 1.6683088 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 218.0782633551 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 0.002367 0.011775 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) = -231.690790992 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 -0.000658029 -0.001998421 -0.000964195 2 1 0.000688697 -0.000547161 0.000969471 3 1 -0.002235348 -0.000215524 0.001124949 4 6 0.001805248 -0.000288867 0.001249279 5 1 -0.000377599 -0.001627537 0.000544721 6 1 0.002431206 0.000851801 -0.001087114 7 6 0.004365834 -0.004384545 -0.005363672 8 1 -0.001953444 -0.001001306 0.000876008 9 6 0.000222018 0.007166215 0.001434460 10 1 -0.000659039 0.000242607 0.000659942 11 1 -0.000346825 -0.000538875 0.000432110 12 6 -0.009820771 0.000548146 -0.000098743 13 1 -0.001115156 0.001567484 0.000074086 14 6 0.007379947 0.000504103 0.000433604 15 1 0.000061831 -0.000340816 -0.000562286 16 1 0.000211431 0.000062697 0.000277380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009820771 RMS 0.002552559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384524 RMS 0.001791537 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=-2.29078991D-03 EMin= 2.19919387D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671527 RMS(Int)= 0.00315077 Iteration 2 RMS(Cart)= 0.00497798 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 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R2 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R3 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R4 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R5 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R6 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R7 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R8 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R9 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R10 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R11 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R12 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R13 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R14 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R15 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 A1 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A2 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A3 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A4 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A5 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A6 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A7 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A8 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A9 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A10 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A11 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A12 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A13 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A14 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A15 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A16 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A17 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A18 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A19 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A20 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A21 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A22 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A23 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A24 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 D1 -3.08405 -0.00036 -0.00974 -0.08875 -0.09849 3.10064 D2 -1.04807 -0.00008 -0.01106 -0.07848 -0.08956 -1.13763 D3 1.04854 -0.00066 -0.01140 -0.07649 -0.08792 0.96062 D4 -1.05314 -0.00020 -0.01045 -0.08108 -0.09149 -1.14464 D5 0.98283 0.00008 -0.01177 -0.07082 -0.08256 0.90028 D6 3.07944 -0.00049 -0.01210 -0.06882 -0.08092 2.99852 D7 1.07607 -0.00100 -0.00924 -0.08716 -0.09639 0.97969 D8 3.11205 -0.00072 -0.01055 -0.07689 -0.08745 3.02460 D9 -1.07452 -0.00129 -0.01089 -0.07490 -0.08582 -1.16034 D10 -1.38211 -0.00031 0.02827 0.10085 0.12916 -1.25295 D11 1.72341 0.00037 0.02410 0.14818 0.17229 1.89570 D12 2.84397 0.00130 0.02660 0.10703 0.13362 2.97759 D13 -0.33369 0.00197 0.02244 0.15436 0.17675 -0.15694 D14 0.73371 0.00004 0.02763 0.09903 0.12669 0.86039 D15 -2.44396 0.00071 0.02347 0.14636 0.16982 -2.27414 D16 -1.33647 0.00092 0.03712 0.14875 0.18586 -1.15061 D17 1.81935 0.00032 0.04733 0.08869 0.13602 1.95537 D18 2.80567 0.00062 0.03784 0.15999 0.19787 3.00354 D19 -0.32169 0.00002 0.04805 0.09993 0.14802 -0.17367 D20 0.73827 0.00212 0.03617 0.16537 0.20151 0.93978 D21 -2.38909 0.00152 0.04639 0.10530 0.15166 -2.23742 D22 0.02343 -0.00030 0.00088 -0.00310 -0.00221 0.02122 D23 3.13533 0.00092 -0.00634 0.04948 0.04314 -3.10471 D24 -3.10343 -0.00092 0.01144 -0.06527 -0.05383 3.12593 D25 0.00848 0.00030 0.00422 -0.01270 -0.00848 0.00000 D26 -3.10108 -0.00087 0.00285 -0.04087 -0.03805 -3.13912 D27 0.03849 -0.00054 0.00284 -0.03011 -0.02729 0.01120 D28 0.00310 -0.00018 -0.00150 0.00819 0.00672 0.00981 D29 -3.14052 0.00015 -0.00151 0.01895 0.01747 -3.12305 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.261217 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853430 1.392438 -0.071634 2 1 0 -0.748420 1.777965 0.938118 3 1 0 -1.503289 2.071732 -0.610517 4 6 0 0.540484 1.381856 -0.751549 5 1 0 0.452357 0.960120 -1.744865 6 1 0 0.876677 2.407584 -0.857012 7 6 0 1.552751 0.610881 0.061625 8 1 0 1.808247 1.032933 1.018255 9 6 0 2.090095 -0.535032 -0.313387 10 1 0 1.846015 -0.991084 -1.255300 11 1 0 2.781955 -1.066479 0.311784 12 6 0 -1.478417 0.017553 -0.027136 13 1 0 -0.849143 -0.770208 0.345903 14 6 0 -2.710374 -0.250059 -0.417593 15 1 0 -3.114351 -1.243119 -0.365961 16 1 0 -3.360341 0.509807 -0.811021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085936 0.000000 3 H 1.083583 1.747683 0.000000 4 C 1.550933 2.161747 2.161673 0.000000 5 H 2.166029 3.051087 2.519321 1.082730 0.000000 6 H 2.154207 2.501969 2.416153 1.084558 1.750281 7 C 2.533436 2.725016 3.453294 1.510078 2.143884 8 H 2.898555 2.664214 3.833832 2.204806 3.078729 9 C 3.526744 3.869546 4.449260 2.503545 2.639468 10 H 3.790679 4.382899 4.584149 2.754817 2.447274 11 H 4.405599 4.576757 5.390948 3.485571 3.709978 12 C 1.510926 2.136273 2.135557 2.542058 2.750802 13 H 2.202588 2.618024 3.069083 2.786906 3.009858 14 C 2.503143 3.130511 2.623926 3.652773 3.637175 15 H 3.484903 4.052802 3.693719 4.516303 4.413280 16 H 2.758684 3.389668 2.434842 3.997555 3.951141 6 7 8 9 10 6 H 0.000000 7 C 2.128171 0.000000 8 H 2.504817 1.076358 0.000000 9 C 3.229071 1.320034 2.076349 0.000000 10 H 3.556570 2.094417 3.044195 1.074596 0.000000 11 H 4.131014 2.094530 2.419657 1.073287 1.826861 12 C 3.456502 3.089967 3.595274 3.622370 3.684777 13 H 3.811013 2.785196 3.281021 3.021439 3.142692 14 C 4.485876 4.375511 4.911788 4.810048 4.691646 15 H 5.431120 5.040038 5.597180 5.252657 5.045758 16 H 4.642843 4.991012 5.507650 5.571946 5.436561 11 12 13 14 15 11 H 0.000000 12 C 4.409168 0.000000 13 H 3.643325 1.075040 0.000000 14 C 5.600375 1.319769 2.077898 0.000000 15 H 5.937757 2.092935 2.421066 1.073327 0.000000 16 H 6.439967 2.097243 3.046806 1.074541 1.825196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686694 0.947762 -0.246658 2 1 0 0.558732 1.287443 -1.270132 3 1 0 1.337738 1.657467 0.249943 4 6 0 -0.694489 0.950892 0.458833 5 1 0 -0.583255 0.574125 1.467783 6 1 0 -1.041356 1.976308 0.525705 7 6 0 -1.711671 0.133401 -0.301024 8 1 0 -1.989575 0.510160 -1.270235 9 6 0 -2.227979 -1.001107 0.133496 10 1 0 -1.961334 -1.412606 1.089700 11 1 0 -2.924396 -1.567382 -0.454961 12 6 0 1.327696 -0.420448 -0.242774 13 1 0 0.701563 -1.231006 -0.569370 14 6 0 2.569706 -0.656462 0.136040 15 1 0 2.984910 -1.646102 0.120255 16 1 0 3.217239 0.127361 0.483833 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090065 1.9456095 1.6547399 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 217.7451629861 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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) = -231.692274831 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 -0.000705682 -0.001087377 -0.000445653 2 1 0.000816611 -0.000048340 0.001015170 3 1 -0.000978569 0.000276356 0.000121779 4 6 0.001498784 0.000714217 0.001573291 5 1 -0.000001289 -0.000951078 -0.000273691 6 1 0.000301640 0.001356059 -0.000430508 7 6 -0.000024471 -0.005946874 -0.003048033 8 1 0.000037909 0.000743776 -0.000075300 9 6 -0.001754584 0.003271254 0.002477424 10 1 0.000579671 0.000227795 -0.000063834 11 1 0.000815592 0.000205741 -0.000477286 12 6 -0.004520352 0.000586404 -0.002054665 13 1 -0.000481905 0.000548318 0.000795306 14 6 0.004892539 0.000042643 0.000476465 15 1 -0.000219707 -0.000054086 0.000005081 16 1 -0.000256188 0.000115193 0.000404454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946874 RMS 0.001645950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405941 RMS 0.000960521 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=-7.24439731D-04 EMin= 1.99140974D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221916 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487253 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 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R2 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R3 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R4 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R5 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R6 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R7 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R8 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R9 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R10 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R11 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R12 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R13 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R14 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R15 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 A1 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A2 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A3 1.91311 0.00006 0.00077 0.00021 0.00094 1.91406 A4 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A5 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A6 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A7 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A8 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A9 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A10 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A11 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A12 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A13 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A14 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A15 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A16 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A17 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A18 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A19 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A20 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A21 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A22 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A23 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A24 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 D1 3.10064 -0.00020 -0.03211 -0.01482 -0.04691 3.05374 D2 -1.13763 -0.00023 -0.02919 -0.01293 -0.04213 -1.17975 D3 0.96062 -0.00002 -0.02866 -0.00438 -0.03304 0.92758 D4 -1.14464 -0.00006 -0.02983 -0.01015 -0.03995 -1.18459 D5 0.90028 -0.00010 -0.02691 -0.00827 -0.03517 0.86511 D6 2.99852 0.00011 -0.02638 0.00029 -0.02608 2.97244 D7 0.97969 -0.00027 -0.03142 -0.00890 -0.04033 0.93936 D8 3.02460 -0.00030 -0.02851 -0.00701 -0.03555 2.98905 D9 -1.16034 -0.00009 -0.02798 0.00155 -0.02646 -1.18680 D10 -1.25295 0.00048 0.04210 0.12546 0.16757 -1.08539 D11 1.89570 0.00035 0.05616 0.11352 0.16967 2.06537 D12 2.97759 0.00059 0.04356 0.12164 0.16522 -3.14037 D13 -0.15694 0.00046 0.05762 0.10970 0.16732 0.01038 D14 0.86039 0.00024 0.04130 0.11676 0.15806 1.01846 D15 -2.27414 0.00011 0.05536 0.10482 0.16017 -2.11397 D16 -1.15061 -0.00006 0.06059 -0.02130 0.03936 -1.11126 D17 1.95537 0.00070 0.04434 0.04122 0.08552 2.04089 D18 3.00354 -0.00022 0.06450 -0.01290 0.05164 3.05518 D19 -0.17367 0.00055 0.04825 0.04961 0.09780 -0.07587 D20 0.93978 -0.00006 0.06569 -0.01582 0.04993 0.98971 D21 -2.23742 0.00070 0.04944 0.04670 0.09609 -2.14133 D22 0.02122 0.00011 -0.00072 -0.01481 -0.01561 0.00561 D23 -3.10471 -0.00118 0.01406 -0.07078 -0.05679 3.12169 D24 3.12593 0.00089 -0.01755 0.04974 0.03226 -3.12500 D25 0.00000 -0.00041 -0.00276 -0.00623 -0.00892 -0.00892 D26 -3.13912 0.00013 -0.01240 0.01015 -0.00227 -3.14139 D27 0.01120 -0.00035 -0.00890 -0.01199 -0.02090 -0.00971 D28 0.00981 -0.00001 0.00219 -0.00226 -0.00005 0.00976 D29 -3.12305 -0.00048 0.00569 -0.02439 -0.01869 3.14144 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.339225 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860112 1.402289 -0.024304 2 1 0 -0.707044 1.778539 0.984874 3 1 0 -1.516234 2.098784 -0.535622 4 6 0 0.513484 1.351886 -0.748924 5 1 0 0.383884 0.895213 -1.723163 6 1 0 0.865738 2.369408 -0.901057 7 6 0 1.535671 0.583174 0.049950 8 1 0 1.791848 1.013287 1.003374 9 6 0 2.116273 -0.529588 -0.340251 10 1 0 1.895052 -0.977176 -1.291537 11 1 0 2.852504 -1.027864 0.261693 12 6 0 -1.512055 0.044276 0.033961 13 1 0 -0.938259 -0.720245 0.525413 14 6 0 -2.689679 -0.242780 -0.471971 15 1 0 -3.109636 -1.228456 -0.402938 16 1 0 -3.290621 0.496139 -0.969790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087858 0.000000 3 H 1.084919 1.751929 0.000000 4 C 1.553828 2.162817 2.173272 0.000000 5 H 2.165820 3.050222 2.543479 1.083739 0.000000 6 H 2.163925 2.525768 2.424988 1.087464 1.755361 7 C 2.533030 2.707905 3.457469 1.507973 2.137268 8 H 2.870598 2.613506 3.806602 2.195315 3.070881 9 C 3.562421 3.880017 4.487942 2.505173 2.635086 10 H 3.854694 4.421189 4.655084 2.761827 2.444539 11 H 4.446454 4.590128 5.431161 3.486484 3.705667 12 C 1.507522 2.135403 2.132005 2.534868 2.721427 13 H 2.193957 2.551174 3.067047 2.832882 3.068202 14 C 2.500795 3.184175 2.619914 3.588860 3.508176 15 H 3.482031 4.091514 3.691485 4.461487 4.296236 16 H 2.760874 3.484269 2.430108 3.905419 3.772111 6 7 8 9 10 6 H 0.000000 7 C 2.131632 0.000000 8 H 2.514677 1.076866 0.000000 9 C 3.206637 1.314380 2.071484 0.000000 10 H 3.523008 2.088883 3.039607 1.074345 0.000000 11 H 4.103740 2.091489 2.416895 1.073616 1.825324 12 C 3.454619 3.095044 3.576942 3.692441 3.795878 13 H 3.851646 2.836424 3.269108 3.180549 3.375644 14 C 4.432677 4.336840 4.882461 4.816304 4.714953 15 H 5.384825 5.006595 5.570248 5.272805 5.089170 16 H 4.559515 4.933614 5.476523 5.539219 5.400499 11 12 13 14 15 11 H 0.000000 12 C 4.500080 0.000000 13 H 3.812357 1.074830 0.000000 14 C 5.645388 1.313456 2.071285 0.000000 15 H 6.002424 2.088778 2.415573 1.073632 0.000000 16 H 6.448033 2.091649 3.041189 1.074689 1.824364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699822 0.956535 -0.263920 2 1 0 0.530215 1.317022 -1.276203 3 1 0 1.363398 1.661322 0.225969 4 6 0 -0.661918 0.916371 0.483364 5 1 0 -0.516260 0.474914 1.462337 6 1 0 -1.012659 1.935874 0.625393 7 6 0 -1.696059 0.134670 -0.287011 8 1 0 -1.967918 0.549802 -1.242730 9 6 0 -2.269257 -0.972336 0.129616 10 1 0 -2.032367 -1.404999 1.084029 11 1 0 -3.014577 -1.480385 -0.452652 12 6 0 1.352046 -0.401753 -0.311656 13 1 0 0.771169 -1.174192 -0.781954 14 6 0 2.537913 -0.680114 0.179670 15 1 0 2.957653 -1.666441 0.119140 16 1 0 3.146061 0.066843 0.656292 --------------------------------------------------------------------- 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 217.8193590537 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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 -0.000575368 0.001359487 -0.000207226 2 1 -0.000056213 -0.000153358 -0.000425891 3 1 0.000683126 0.000083100 -0.000113944 4 6 -0.001552390 -0.000751767 -0.000447207 5 1 -0.000192260 0.000431552 -0.000211117 6 1 -0.000124240 -0.000681851 0.000568792 7 6 0.000694680 0.003243645 0.000708693 8 1 -0.000281750 -0.000273076 0.000577153 9 6 0.002269447 -0.001515762 -0.001563474 10 1 -0.000270968 -0.000568060 0.000128819 11 1 -0.000788746 -0.000377994 0.000378735 12 6 0.003617882 0.000245798 0.002249522 13 1 0.000032923 -0.000460295 -0.000088241 14 6 -0.003538390 -0.000602163 -0.000952155 15 1 0.000141779 0.000019113 -0.000354763 16 1 -0.000059514 0.000001630 -0.000247696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617882 RMS 0.001143836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824600 RMS 0.000693579 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=-5.76908720D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928834 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 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R2 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R3 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R4 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R5 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R6 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R7 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R8 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R9 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R10 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R11 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R12 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R13 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R14 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R15 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 A1 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A2 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A3 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A4 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A5 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A6 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A7 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A8 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A9 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A10 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A11 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A12 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A13 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A14 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A15 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A16 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A17 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A18 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A19 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A20 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A21 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A22 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A23 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A24 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 D1 3.05374 0.00033 0.01077 0.00454 0.01531 3.06904 D2 -1.17975 0.00013 0.00967 0.00338 0.01305 -1.16671 D3 0.92758 -0.00027 0.00758 -0.00181 0.00576 0.93334 D4 -1.18459 0.00016 0.00917 0.00498 0.01415 -1.17044 D5 0.86511 -0.00004 0.00807 0.00382 0.01189 0.87700 D6 2.97244 -0.00044 0.00599 -0.00137 0.00461 2.97705 D7 0.93936 0.00039 0.00926 0.00657 0.01584 0.95520 D8 2.98905 0.00019 0.00816 0.00541 0.01358 3.00263 D9 -1.18680 -0.00021 0.00607 0.00022 0.00630 -1.18050 D10 -1.08539 -0.00002 -0.03846 0.04032 0.00186 -1.08353 D11 2.06537 0.00018 -0.03895 0.04739 0.00844 2.07381 D12 -3.14037 -0.00032 -0.03793 0.03642 -0.00151 3.14130 D13 0.01038 -0.00013 -0.03841 0.04348 0.00507 0.01545 D14 1.01846 0.00002 -0.03628 0.03738 0.00109 1.01955 D15 -2.11397 0.00022 -0.03677 0.04444 0.00768 -2.10629 D16 -1.11126 0.00052 -0.00903 0.03375 0.02472 -1.08654 D17 2.04089 0.00001 -0.01963 0.02548 0.00586 2.04675 D18 3.05518 0.00014 -0.01185 0.02824 0.01637 3.07155 D19 -0.07587 -0.00037 -0.02245 0.01997 -0.00248 -0.07835 D20 0.98971 0.00022 -0.01146 0.02827 0.01680 1.00651 D21 -2.14133 -0.00029 -0.02206 0.01999 -0.00205 -2.14338 D22 0.00561 -0.00021 0.00358 -0.00346 0.00014 0.00575 D23 3.12169 0.00108 0.01304 0.01420 0.02725 -3.13425 D24 -3.12500 -0.00075 -0.00741 -0.01207 -0.01949 3.13870 D25 -0.00892 0.00054 0.00205 0.00559 0.00762 -0.00130 D26 -3.14139 -0.00041 0.00052 -0.01140 -0.01088 3.13091 D27 -0.00971 0.00006 0.00480 -0.00552 -0.00072 -0.01042 D28 0.00976 -0.00022 0.00001 -0.00405 -0.00404 0.00572 D29 3.14144 0.00026 0.00429 0.00184 0.00613 -3.13561 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.028160 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861163 1.406300 -0.024605 2 1 0 -0.707067 1.789234 0.981400 3 1 0 -1.514818 2.100300 -0.541764 4 6 0 0.511250 1.352252 -0.750005 5 1 0 0.380557 0.903353 -1.727783 6 1 0 0.863350 2.370166 -0.894446 7 6 0 1.537777 0.582960 0.045986 8 1 0 1.780262 1.000954 1.008759 9 6 0 2.123033 -0.528591 -0.348174 10 1 0 1.904435 -0.976041 -1.300296 11 1 0 2.842946 -1.037985 0.263785 12 6 0 -1.511475 0.046763 0.043674 13 1 0 -0.938867 -0.715726 0.540315 14 6 0 -2.688401 -0.244929 -0.468567 15 1 0 -3.104947 -1.232084 -0.402028 16 1 0 -3.286059 0.489959 -0.976540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087396 0.000000 3 H 1.084599 1.751928 0.000000 4 C 1.553269 2.161715 2.169768 0.000000 5 H 2.166943 3.050801 2.536094 1.083809 0.000000 6 H 2.158613 2.514457 2.419276 1.086733 1.754731 7 C 2.537280 2.714668 3.459207 1.509692 2.141977 8 H 2.865182 2.609394 3.803976 2.197055 3.075282 9 C 3.571265 3.892242 4.492495 2.509359 2.643863 10 H 3.866714 4.435406 4.661603 2.768526 2.457046 11 H 4.447261 4.594642 5.430273 3.489672 3.714633 12 C 1.508612 2.136026 2.135360 2.534885 2.729760 13 H 2.197310 2.554038 3.071257 2.836247 3.083272 14 C 2.502491 3.188402 2.623500 3.587194 3.510368 15 H 3.483975 4.097811 3.694972 4.458335 4.297261 16 H 2.761518 3.488960 2.433007 3.900567 3.765546 6 7 8 9 10 6 H 0.000000 7 C 2.129172 0.000000 8 H 2.517470 1.077242 0.000000 9 C 3.207493 1.316598 2.073226 0.000000 10 H 3.527843 2.092223 3.042312 1.074492 0.000000 11 H 4.108016 2.092455 2.416932 1.073429 1.825100 12 C 3.452255 3.096038 3.560533 3.700571 3.810620 13 H 3.850878 2.839844 3.249629 3.193691 3.397054 14 C 4.431144 4.337136 4.868641 4.821292 4.724452 15 H 5.382013 5.004996 5.553561 5.275374 5.095719 16 H 4.556261 4.931896 5.465357 5.539906 5.403258 11 12 13 14 15 11 H 0.000000 12 C 4.492896 0.000000 13 H 3.805579 1.075138 0.000000 14 C 5.635697 1.316294 2.073732 0.000000 15 H 5.988189 2.091232 2.417961 1.073504 0.000000 16 H 6.437214 2.094375 3.043655 1.074845 1.824362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703111 0.959189 -0.262696 2 1 0 0.535037 1.326031 -1.272453 3 1 0 1.363869 1.661237 0.234175 4 6 0 -0.659087 0.917000 0.482476 5 1 0 -0.514805 0.483755 1.465391 6 1 0 -1.009177 1.937160 0.615513 7 6 0 -1.696554 0.135286 -0.286781 8 1 0 -1.952407 0.537892 -1.252647 9 6 0 -2.276242 -0.969714 0.133182 10 1 0 -2.044420 -1.401937 1.089203 11 1 0 -3.004575 -1.488682 -0.460496 12 6 0 1.352452 -0.401390 -0.318274 13 1 0 0.773020 -1.171607 -0.794664 14 6 0 2.536392 -0.685087 0.182158 15 1 0 2.952003 -1.673258 0.125618 16 1 0 3.141029 0.057708 0.669971 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973979 1.9310184 1.6600094 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 217.6503319342 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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 -0.000117735 -0.000134323 0.000247054 2 1 -0.000045701 0.000025711 -0.000152559 3 1 0.000179734 -0.000146251 -0.000010963 4 6 0.000152173 -0.000012714 -0.000156390 5 1 -0.000014206 0.000065222 0.000122317 6 1 0.000100580 -0.000053718 -0.000031910 7 6 -0.000177037 -0.000024117 0.000048363 8 1 0.000096772 0.000016919 -0.000000549 9 6 -0.000440289 -0.000026144 0.000025997 10 1 0.000081008 0.000057752 -0.000038866 11 1 0.000142249 0.000159440 -0.000031474 12 6 0.000044901 0.000063901 0.000092923 13 1 -0.000049986 -0.000024350 -0.000071991 14 6 0.000034117 -0.000007141 -0.000156673 15 1 -0.000007616 0.000021758 0.000057198 16 1 0.000021034 0.000018054 0.000057524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440289 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294004 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=-1.46282985D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346739 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 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R2 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R3 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R4 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R5 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R6 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R7 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R8 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R9 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R10 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R11 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R12 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R13 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R14 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R15 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 A1 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A2 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A3 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A4 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A5 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A6 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A7 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A8 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A9 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A10 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A11 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A12 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A13 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A14 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A15 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A16 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A17 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A18 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A19 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A20 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A21 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A22 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A23 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A24 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 D1 3.06904 0.00003 -0.00073 0.00074 0.00001 3.06905 D2 -1.16671 0.00006 -0.00055 0.00078 0.00023 -1.16647 D3 0.93334 0.00003 0.00023 -0.00019 0.00004 0.93338 D4 -1.17044 -0.00001 -0.00078 0.00028 -0.00050 -1.17094 D5 0.87700 0.00002 -0.00061 0.00033 -0.00028 0.87672 D6 2.97705 -0.00001 0.00018 -0.00064 -0.00047 2.97658 D7 0.95520 -0.00006 -0.00102 -0.00089 -0.00192 0.95328 D8 3.00263 -0.00003 -0.00084 -0.00085 -0.00169 3.00094 D9 -1.18050 -0.00006 -0.00006 -0.00182 -0.00188 -1.18239 D10 -1.08353 -0.00004 -0.00581 -0.00128 -0.00709 -1.09062 D11 2.07381 -0.00002 -0.00686 0.00161 -0.00525 2.06856 D12 3.14130 -0.00007 -0.00524 -0.00220 -0.00744 3.13386 D13 0.01545 -0.00005 -0.00628 0.00069 -0.00560 0.00986 D14 1.01955 0.00005 -0.00539 0.00003 -0.00535 1.01420 D15 -2.10629 0.00006 -0.00643 0.00292 -0.00351 -2.10981 D16 -1.08654 -0.00010 -0.00498 0.00186 -0.00312 -1.08966 D17 2.04675 -0.00002 -0.00370 0.00305 -0.00065 2.04610 D18 3.07155 -0.00004 -0.00414 0.00133 -0.00281 3.06874 D19 -0.07835 0.00004 -0.00286 0.00252 -0.00034 -0.07869 D20 1.00651 -0.00001 -0.00415 0.00171 -0.00244 1.00408 D21 -2.14338 0.00007 -0.00287 0.00290 0.00003 -2.14335 D22 0.00575 0.00005 0.00050 -0.00017 0.00033 0.00608 D23 -3.13425 -0.00022 -0.00218 -0.00320 -0.00537 -3.13961 D24 3.13870 0.00013 0.00183 0.00107 0.00290 -3.14159 D25 -0.00130 -0.00013 -0.00084 -0.00196 -0.00280 -0.00409 D26 3.13091 0.00004 0.00169 -0.00134 0.00035 3.13126 D27 -0.01042 -0.00005 0.00080 -0.00248 -0.00169 -0.01211 D28 0.00572 0.00006 0.00060 0.00166 0.00226 0.00798 D29 -3.13561 -0.00003 -0.00029 0.00052 0.00022 -3.13539 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012413 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-2.656391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861091 1.404452 -0.024931 2 1 0 -0.708472 1.788120 0.980791 3 1 0 -1.513463 2.098056 -0.543697 4 6 0 0.511654 1.351132 -0.749574 5 1 0 0.381532 0.901462 -1.726874 6 1 0 0.863773 2.368869 -0.894772 7 6 0 1.538205 0.583496 0.047227 8 1 0 1.782644 1.003341 1.008734 9 6 0 2.123456 -0.528030 -0.346585 10 1 0 1.905056 -0.976022 -1.298491 11 1 0 2.847156 -1.033903 0.263812 12 6 0 -1.512156 0.045240 0.042099 13 1 0 -0.938733 -0.719802 0.533746 14 6 0 -2.690847 -0.243483 -0.467976 15 1 0 -3.108712 -1.230131 -0.402638 16 1 0 -3.289188 0.494089 -0.971161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087185 0.000000 3 H 1.084340 1.751609 0.000000 4 C 1.553185 2.161904 2.168267 0.000000 5 H 2.166500 3.050528 2.534315 1.083628 0.000000 6 H 2.159139 2.515345 2.418231 1.086673 1.754489 7 C 2.536887 2.714814 3.457710 1.509292 2.141595 8 H 2.866825 2.611956 3.804309 2.197276 3.075231 9 C 3.570080 3.891824 4.490252 2.508297 2.642526 10 H 3.865254 4.434652 4.658964 2.767404 2.455521 11 H 4.447476 4.595689 5.429202 3.488540 3.713188 12 C 1.508587 2.136512 2.134763 2.535332 2.729182 13 H 2.197863 2.557839 3.071078 2.835366 3.079285 14 C 2.501995 3.186871 2.621978 3.588608 3.512155 15 H 3.483602 4.096934 3.693446 4.459858 4.298731 16 H 2.760392 3.484929 2.430768 3.902566 3.769779 6 7 8 9 10 6 H 0.000000 7 C 2.128327 0.000000 8 H 2.516412 1.077272 0.000000 9 C 3.206140 1.316472 2.073195 0.000000 10 H 3.526409 2.092280 3.042393 1.074487 0.000000 11 H 4.105482 2.091947 2.416290 1.073421 1.825293 12 C 3.452827 3.097490 3.564834 3.700998 3.810183 13 H 3.850919 2.840864 3.255876 3.191984 3.392622 14 C 4.431913 4.339839 4.873126 4.824232 4.727441 15 H 5.382901 5.008538 5.559292 5.279362 5.099509 16 H 4.557161 4.934453 5.468345 5.543603 5.408192 11 12 13 14 15 11 H 0.000000 12 C 4.496366 0.000000 13 H 3.808475 1.075090 0.000000 14 C 5.641786 1.316377 2.073699 0.000000 15 H 5.996251 2.091256 2.417862 1.073478 0.000000 16 H 6.443185 2.094279 3.043504 1.074812 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702563 0.957642 -0.262602 2 1 0 0.535581 1.324914 -1.272156 3 1 0 1.362062 1.659598 0.235508 4 6 0 -0.659740 0.916076 0.482235 5 1 0 -0.515640 0.482348 1.464765 6 1 0 -1.010017 1.936031 0.615865 7 6 0 -1.697309 0.135573 -0.287329 8 1 0 -1.955482 0.539734 -1.251962 9 6 0 -2.276630 -0.969419 0.132762 10 1 0 -2.044622 -1.401880 1.088624 11 1 0 -3.008798 -1.485158 -0.458995 12 6 0 1.352952 -0.402466 -0.316780 13 1 0 0.772798 -1.175408 -0.787738 14 6 0 2.538840 -0.682838 0.181127 15 1 0 2.955982 -1.670409 0.125900 16 1 0 3.144080 0.062825 0.663714 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 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 217.6529842927 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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 -0.000068954 -0.000006020 0.000029082 2 1 0.000002215 0.000009057 -0.000014719 3 1 -0.000055730 -0.000007479 0.000023320 4 6 0.000045501 -0.000058685 0.000083766 5 1 -0.000003835 0.000001821 0.000005654 6 1 -0.000005664 0.000024552 -0.000017309 7 6 -0.000039845 -0.000021063 -0.000050439 8 1 0.000010622 -0.000006112 -0.000019519 9 6 0.000053318 0.000043277 -0.000016742 10 1 -0.000004599 -0.000000755 0.000022115 11 1 -0.000009643 -0.000043005 0.000018394 12 6 0.000029737 0.000019135 -0.000182513 13 1 -0.000021747 0.000022150 0.000042879 14 6 0.000067424 0.000031571 0.000079146 15 1 -0.000005653 -0.000001886 -0.000002569 16 1 0.000006856 -0.000006559 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182513 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095982 RMS 0.000027947 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=-1.28561035D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103499 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 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R2 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R3 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R4 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R5 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R6 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R7 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R8 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R9 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R10 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R11 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R12 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R13 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R14 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R15 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 A1 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A2 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A3 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A4 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A5 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A6 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A7 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A8 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A9 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A10 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A11 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A12 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A13 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A14 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A15 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A16 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A17 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A18 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A19 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A20 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A21 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A22 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A23 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A24 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 D1 3.06905 0.00000 -0.00031 0.00128 0.00097 3.07002 D2 -1.16647 -0.00002 -0.00031 0.00110 0.00079 -1.16568 D3 0.93338 0.00001 -0.00006 0.00118 0.00112 0.93451 D4 -1.17094 0.00002 -0.00018 0.00130 0.00112 -1.16982 D5 0.87672 0.00000 -0.00018 0.00111 0.00094 0.87766 D6 2.97658 0.00003 0.00007 0.00120 0.00127 2.97785 D7 0.95328 0.00000 0.00010 0.00086 0.00096 0.95424 D8 3.00094 -0.00001 0.00010 0.00068 0.00078 3.00172 D9 -1.18239 0.00001 0.00035 0.00076 0.00111 -1.18128 D10 -1.09062 0.00003 0.00087 0.00100 0.00188 -1.08875 D11 2.06856 -0.00001 0.00021 -0.00022 -0.00001 2.06855 D12 3.13386 0.00003 0.00108 0.00093 0.00201 3.13587 D13 0.00986 0.00000 0.00041 -0.00029 0.00012 0.00998 D14 1.01420 0.00000 0.00053 0.00131 0.00184 1.01603 D15 -2.10981 -0.00003 -0.00014 0.00009 -0.00005 -2.10986 D16 -1.08966 -0.00001 -0.00027 -0.00018 -0.00045 -1.09010 D17 2.04610 -0.00001 -0.00042 0.00007 -0.00036 2.04575 D18 3.06874 0.00000 -0.00011 -0.00014 -0.00026 3.06848 D19 -0.07869 0.00000 -0.00027 0.00010 -0.00016 -0.07885 D20 1.00408 0.00000 -0.00021 0.00009 -0.00012 1.00396 D21 -2.14335 0.00000 -0.00036 0.00034 -0.00003 -2.14338 D22 0.00608 -0.00001 -0.00001 -0.00021 -0.00022 0.00586 D23 -3.13961 0.00003 0.00061 0.00011 0.00072 -3.13890 D24 -3.14159 -0.00001 -0.00018 0.00005 -0.00013 3.14147 D25 -0.00409 0.00003 0.00045 0.00036 0.00081 -0.00328 D26 3.13126 0.00002 0.00029 0.00070 0.00099 3.13225 D27 -0.01211 0.00002 0.00052 0.00054 0.00105 -0.01105 D28 0.00798 -0.00002 -0.00040 -0.00058 -0.00098 0.00701 D29 -3.13539 -0.00001 -0.00018 -0.00074 -0.00091 -3.13630 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003679 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861271 1.404839 -0.024998 2 1 0 -0.709060 1.788895 0.980618 3 1 0 -1.514027 2.097908 -0.544009 4 6 0 0.511749 1.351610 -0.749284 5 1 0 0.381630 0.902438 -1.726798 6 1 0 0.864121 2.369343 -0.894078 7 6 0 1.538040 0.583263 0.047095 8 1 0 1.782738 1.002629 1.008728 9 6 0 2.122955 -0.528289 -0.347105 10 1 0 1.904279 -0.975958 -1.299078 11 1 0 2.846043 -1.035025 0.263350 12 6 0 -1.511656 0.045475 0.042134 13 1 0 -0.938765 -0.718710 0.535693 14 6 0 -2.689998 -0.243948 -0.468146 15 1 0 -3.107816 -1.230562 -0.401929 16 1 0 -3.288146 0.492981 -0.972482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.084347 1.751556 0.000000 4 C 1.553256 2.161979 2.168610 0.000000 5 H 2.166410 3.050494 2.534099 1.083614 0.000000 6 H 2.159292 2.515214 2.419053 1.086698 1.754432 7 C 2.537100 2.715598 3.458131 1.509255 2.141461 8 H 2.867254 2.613056 3.805166 2.197227 3.075101 9 C 3.570202 3.892621 4.490359 2.508337 2.642488 10 H 3.865196 4.435196 4.658712 2.767487 2.455560 11 H 4.447500 4.596493 5.429301 3.488607 3.713190 12 C 1.508436 2.136452 2.134491 2.535054 2.729110 13 H 2.197689 2.557109 3.070833 2.835733 3.080654 14 C 2.501823 3.186767 2.621631 3.588318 3.511881 15 H 3.483444 4.096656 3.693110 4.459767 4.298977 16 H 2.760242 3.485065 2.430407 3.902085 3.768808 6 7 8 9 10 6 H 0.000000 7 C 2.128392 0.000000 8 H 2.516433 1.077257 0.000000 9 C 3.206261 1.316461 2.073100 0.000000 10 H 3.526612 2.092245 3.042294 1.074467 0.000000 11 H 4.105773 2.092007 2.416245 1.073449 1.825265 12 C 3.452705 3.096755 3.564194 3.700150 3.809303 13 H 3.851066 2.840498 3.254743 3.192135 3.393444 14 C 4.431982 4.338901 4.872420 4.822864 4.725851 15 H 5.383105 5.007552 5.558293 5.277989 5.098117 16 H 4.557215 4.933535 5.467980 5.542031 5.406082 11 12 13 14 15 11 H 0.000000 12 C 4.495104 0.000000 13 H 3.807755 1.075073 0.000000 14 C 5.639915 1.316298 2.073622 0.000000 15 H 5.994103 2.091217 2.417832 1.073483 0.000000 16 H 6.441301 2.094188 3.043415 1.074802 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702842 0.958028 -0.262460 2 1 0 0.536330 1.325810 -1.271886 3 1 0 1.362718 1.659381 0.236014 4 6 0 -0.659780 0.916492 0.481948 5 1 0 -0.515741 0.483149 1.464641 6 1 0 -1.010301 1.936428 0.615276 7 6 0 -1.697061 0.135396 -0.287330 8 1 0 -1.955436 0.539191 -1.252044 9 6 0 -2.276085 -0.969652 0.132990 10 1 0 -2.043858 -1.401904 1.088871 11 1 0 -3.007622 -1.486172 -0.458918 12 6 0 1.352524 -0.402242 -0.316850 13 1 0 0.772882 -1.174290 -0.789860 14 6 0 2.538034 -0.683393 0.181306 15 1 0 2.955099 -1.670947 0.125109 16 1 0 3.143090 0.061577 0.665173 --------------------------------------------------------------------- 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 217.6622610872 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\react_gauche3.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 0.000009052 0.000001651 -0.000023914 2 1 0.000002361 -0.000006939 0.000003160 3 1 -0.000000255 0.000015068 -0.000005348 4 6 0.000013632 -0.000001013 0.000009659 5 1 -0.000005474 -0.000003646 -0.000009265 6 1 -0.000008936 0.000010866 -0.000002415 7 6 -0.000019751 0.000010809 0.000002765 8 1 0.000001796 -0.000002828 0.000000560 9 6 0.000004742 -0.000015226 0.000004746 10 1 0.000001396 -0.000000313 0.000001084 11 1 0.000004964 -0.000001005 -0.000003956 12 6 -0.000004884 0.000014763 0.000056464 13 1 0.000007330 -0.000010685 -0.000017461 14 6 -0.000007710 -0.000008656 0.000001470 15 1 0.000001827 -0.000001389 -0.000010248 16 1 -0.000000091 -0.000001456 -0.000007303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056464 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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=-1.01410079D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032593 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 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R2 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R3 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R4 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R5 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R6 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R7 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R10 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R11 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R12 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R13 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 A1 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A2 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A3 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A4 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A5 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A6 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A7 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A8 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A9 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A10 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A11 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A12 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A13 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A14 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A15 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A16 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A17 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A18 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A19 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A20 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A21 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A24 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 D1 3.07002 0.00000 -0.00036 0.00026 -0.00009 3.06993 D2 -1.16568 -0.00001 -0.00031 0.00016 -0.00015 -1.16583 D3 0.93451 0.00000 -0.00036 0.00029 -0.00007 0.93444 D4 -1.16982 0.00000 -0.00036 0.00028 -0.00008 -1.16990 D5 0.87766 -0.00001 -0.00031 0.00018 -0.00013 0.87753 D6 2.97785 0.00000 -0.00036 0.00031 -0.00005 2.97780 D7 0.95424 0.00001 -0.00024 0.00027 0.00003 0.95426 D8 3.00172 0.00000 -0.00019 0.00017 -0.00003 3.00169 D9 -1.18128 0.00001 -0.00024 0.00029 0.00005 -1.18123 D10 -1.08875 0.00000 -0.00004 0.00004 0.00000 -1.08874 D11 2.06855 0.00001 0.00037 0.00040 0.00077 2.06932 D12 3.13587 -0.00001 -0.00004 0.00001 -0.00003 3.13584 D13 0.00998 0.00001 0.00036 0.00037 0.00073 0.01071 D14 1.01603 -0.00001 -0.00012 0.00002 -0.00011 1.01593 D15 -2.10986 0.00001 0.00028 0.00038 0.00066 -2.10920 D16 -1.09010 0.00000 0.00024 -0.00033 -0.00009 -1.09020 D17 2.04575 0.00000 0.00017 -0.00016 0.00001 2.04576 D18 3.06848 0.00000 0.00020 -0.00024 -0.00003 3.06845 D19 -0.07885 0.00000 0.00013 -0.00006 0.00007 -0.07879 D20 1.00396 -0.00001 0.00014 -0.00024 -0.00009 1.00386 D21 -2.14338 0.00000 0.00007 -0.00006 0.00001 -2.14337 D22 0.00586 0.00000 0.00003 -0.00008 -0.00004 0.00581 D23 -3.13890 0.00000 -0.00003 -0.00008 -0.00011 -3.13901 D24 3.14147 0.00000 -0.00004 0.00010 0.00007 3.14154 D25 -0.00328 0.00000 -0.00010 0.00010 0.00000 -0.00328 D26 3.13225 -0.00002 -0.00026 -0.00038 -0.00064 3.13161 D27 -0.01105 0.00000 -0.00021 -0.00004 -0.00025 -0.01130 D28 0.00701 0.00000 0.00016 0.00000 0.00016 0.00717 D29 -3.13630 0.00001 0.00021 0.00034 0.00055 -3.13575 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5313 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6429 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7278 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3199 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7393 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.7776 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1902 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4616 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8692 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8754 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.2812 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0621 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2967 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.0279 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6746 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7806 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8428 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3763 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5465 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.5323 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9151 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7757 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 175.8993 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -66.7887 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 53.5434 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -67.0258 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 50.2862 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 170.6183 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 54.6738 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 171.9858 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -67.6822 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -62.3806 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 118.5191 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 179.672 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 0.5717 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 58.2145 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -120.8859 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -62.4583 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 117.2126 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 175.8111 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -4.518 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 57.5227 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -122.8065 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 0.3356 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.8457 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9931 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.1881 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 179.4649 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -0.6333 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4014 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.6968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861271 1.404839 -0.024998 2 1 0 -0.709060 1.788895 0.980618 3 1 0 -1.514027 2.097908 -0.544009 4 6 0 0.511749 1.351610 -0.749284 5 1 0 0.381630 0.902438 -1.726798 6 1 0 0.864121 2.369343 -0.894078 7 6 0 1.538040 0.583263 0.047095 8 1 0 1.782738 1.002629 1.008728 9 6 0 2.122955 -0.528289 -0.347105 10 1 0 1.904279 -0.975958 -1.299078 11 1 0 2.846043 -1.035025 0.263350 12 6 0 -1.511656 0.045475 0.042134 13 1 0 -0.938765 -0.718710 0.535693 14 6 0 -2.689998 -0.243948 -0.468146 15 1 0 -3.107816 -1.230562 -0.401929 16 1 0 -3.288146 0.492981 -0.972482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.084347 1.751556 0.000000 4 C 1.553256 2.161979 2.168610 0.000000 5 H 2.166410 3.050494 2.534099 1.083614 0.000000 6 H 2.159292 2.515214 2.419053 1.086698 1.754432 7 C 2.537100 2.715598 3.458131 1.509255 2.141461 8 H 2.867254 2.613056 3.805166 2.197227 3.075101 9 C 3.570202 3.892621 4.490359 2.508337 2.642488 10 H 3.865196 4.435196 4.658712 2.767487 2.455560 11 H 4.447500 4.596493 5.429301 3.488607 3.713190 12 C 1.508436 2.136452 2.134491 2.535054 2.729110 13 H 2.197689 2.557109 3.070833 2.835733 3.080654 14 C 2.501823 3.186767 2.621631 3.588318 3.511881 15 H 3.483444 4.096656 3.693110 4.459767 4.298977 16 H 2.760242 3.485065 2.430407 3.902085 3.768808 6 7 8 9 10 6 H 0.000000 7 C 2.128392 0.000000 8 H 2.516433 1.077257 0.000000 9 C 3.206261 1.316461 2.073100 0.000000 10 H 3.526612 2.092245 3.042294 1.074467 0.000000 11 H 4.105773 2.092007 2.416245 1.073449 1.825265 12 C 3.452705 3.096755 3.564194 3.700150 3.809303 13 H 3.851066 2.840498 3.254743 3.192135 3.393444 14 C 4.431982 4.338901 4.872420 4.822864 4.725851 15 H 5.383105 5.007552 5.558293 5.277989 5.098117 16 H 4.557215 4.933535 5.467980 5.542031 5.406082 11 12 13 14 15 11 H 0.000000 12 C 4.495104 0.000000 13 H 3.807755 1.075073 0.000000 14 C 5.639915 1.316298 2.073622 0.000000 15 H 5.994103 2.091217 2.417832 1.073483 0.000000 16 H 6.441301 2.094188 3.043415 1.074802 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702842 0.958028 -0.262460 2 1 0 0.536330 1.325810 -1.271886 3 1 0 1.362718 1.659381 0.236014 4 6 0 -0.659780 0.916492 0.481948 5 1 0 -0.515741 0.483149 1.464641 6 1 0 -1.010301 1.936428 0.615276 7 6 0 -1.697061 0.135396 -0.287330 8 1 0 -1.955436 0.539191 -1.252044 9 6 0 -2.276085 -0.969652 0.132990 10 1 0 -2.043858 -1.401904 1.088871 11 1 0 -3.007622 -1.486172 -0.458918 12 6 0 1.352524 -0.402242 -0.316850 13 1 0 0.772882 -1.174290 -0.789860 14 6 0 2.538034 -0.683393 0.181306 15 1 0 2.955099 -1.670947 0.125109 16 1 0 3.143090 0.061577 0.665173 --------------------------------------------------------------------- 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 5.462602 0.383749 0.393966 0.248865 -0.041339 -0.044831 2 H 0.383749 0.514247 -0.023284 -0.048713 0.003157 -0.000458 3 H 0.393966 -0.023284 0.491681 -0.037509 -0.000745 -0.002192 4 C 0.248865 -0.048713 -0.037509 5.455926 0.388733 0.386852 5 H -0.041339 0.003157 -0.000745 0.388733 0.489418 -0.021922 6 H -0.044831 -0.000458 -0.002192 0.386852 -0.021922 0.503833 7 C -0.091464 -0.001453 0.003525 0.270163 -0.048858 -0.048704 8 H 0.000038 0.001978 -0.000037 -0.040631 0.002209 -0.000654 9 C 0.000615 0.000180 -0.000048 -0.078907 0.001850 0.001060 10 H 0.000001 0.000006 0.000000 -0.001787 0.002248 0.000055 11 H -0.000071 0.000000 0.000001 0.002579 0.000054 -0.000063 12 C 0.265647 -0.048369 -0.050626 -0.090448 -0.000313 0.004085 13 H -0.039532 -0.000046 0.002173 -0.001728 0.000339 0.000020 14 C -0.080362 0.000660 0.001974 0.000544 0.000861 -0.000026 15 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 16 H -0.001840 0.000083 0.002397 0.000012 0.000046 -0.000001 7 8 9 10 11 12 1 C -0.091464 0.000038 0.000615 0.000001 -0.000071 0.265647 2 H -0.001453 0.001978 0.000180 0.000006 0.000000 -0.048369 3 H 0.003525 -0.000037 -0.000048 0.000000 0.000001 -0.050626 4 C 0.270163 -0.040631 -0.078907 -0.001787 0.002579 -0.090448 5 H -0.048858 0.002209 0.001850 0.002248 0.000054 -0.000313 6 H -0.048704 -0.000654 0.001060 0.000055 -0.000063 0.004085 7 C 5.288898 0.397757 0.541977 -0.054379 -0.051582 -0.000168 8 H 0.397757 0.460404 -0.041055 0.002299 -0.002096 0.000154 9 C 0.541977 -0.041055 5.195652 0.399411 0.395995 0.000110 10 H -0.054379 0.002299 0.399411 0.464950 -0.021368 0.000066 11 H -0.051582 -0.002096 0.395995 -0.021368 0.466347 0.000002 12 C -0.000168 0.000154 0.000110 0.000066 0.000002 5.290708 13 H 0.004259 0.000078 0.001673 0.000050 0.000035 0.394986 14 C 0.000198 0.000000 0.000054 0.000004 0.000000 0.544575 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051776 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054821 13 14 15 16 1 C -0.039532 -0.080362 0.002671 -0.001840 2 H -0.000046 0.000660 -0.000066 0.000083 3 H 0.002173 0.001974 0.000058 0.002397 4 C -0.001728 0.000544 -0.000070 0.000012 5 H 0.000339 0.000861 -0.000011 0.000046 6 H 0.000020 -0.000026 0.000001 -0.000001 7 C 0.004259 0.000198 0.000001 -0.000001 8 H 0.000078 0.000000 0.000000 0.000000 9 C 0.001673 0.000054 0.000000 0.000000 10 H 0.000050 0.000004 0.000000 0.000000 11 H 0.000035 0.000000 0.000000 0.000000 12 C 0.394986 0.544575 -0.051776 -0.054821 13 H 0.441876 -0.038965 -0.001941 0.002189 14 C -0.038965 5.195729 0.396779 0.399800 15 H -0.001941 0.396779 0.467841 -0.021970 16 H 0.002189 0.399800 -0.021970 0.472540 Mulliken charges: 1 1 C -0.458715 2 H 0.218329 3 H 0.218668 4 C -0.453880 5 H 0.224273 6 H 0.222945 7 C -0.210168 8 H 0.219557 9 C -0.418567 10 H 0.208445 11 H 0.210166 12 C -0.203812 13 H 0.234535 14 C -0.421825 15 H 0.208482 16 H 0.201568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021718 4 C -0.006662 7 C 0.009388 9 C 0.000044 12 C 0.030723 14 C -0.011775 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= 2.176622610872D+02 E-N=-9.735414223127D+02 KE= 2.312811750574D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|RW1813|08-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ga uche3||0,1|C,-0.8612706669,1.4048386446,-0.0249984735|H,-0.7090597882, 1.7888949268,0.9806176658|H,-1.514027472,2.0979075493,-0.5440093897|C, 0.5117489651,1.3516098005,-0.7492839173|H,0.3816304257,0.902437701,-1. 7267979408|H,0.8641209955,2.3693427366,-0.8940779446|C,1.5380403923,0. 5832633987,0.0470954469|H,1.7827379143,1.0026288829,1.008728244|C,2.12 29552094,-0.5282890723,-0.3471054207|H,1.9042785483,-0.9759584905,-1.2 990783977|H,2.8460427084,-1.0350251932,0.263350002|C,-1.5116562696,0.0 454745841,0.0421339469|H,-0.9387653885,-0.7187098142,0.5356928992|C,-2 .689998119,-0.2439477278,-0.4681456557|H,-3.1078164009,-1.2305624549,- 0.4019292324|H,-3.2881464739,0.4929807084,-0.9724818523||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1.176e-005| Dipole=0.0620236,0.1171565,0.0195271|Quadrupole=-0.8963604,1.0909414,- 0.194581,-0.6387107,1.5616063,0.0909497|PG=C01 [X(C6H10)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:33:00 2015.