Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.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; ------ Anti 2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.69693 0.33989 -1.22337 H -3.16377 0.33971 -2.15108 H -4.76693 0.33989 -1.22337 C -3.02166 0.34011 -0.0484 H -3.55482 0.34029 0.87931 C -1.48166 0.34011 -0.0484 H -1.12499 -0.16412 0.82535 H -1.12499 -0.16446 -0.92195 C -0.96832 1.79204 -0.04868 H -1.32499 2.29661 0.82488 H -1.32499 2.29627 -0.92243 C 0.57168 1.79204 -0.04868 H 1.10484 1.79186 -0.97638 C 1.25392 1.79227 1.12227 H 0.72628 1.79245 2.05312 H 2.3239 1.79227 1.11591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -3.696931 0.339887 -1.223373 2 1 0 -3.163767 0.339707 -2.151078 3 1 0 -4.766931 0.339887 -1.223373 4 6 0 -3.021657 0.340115 -0.048395 5 1 0 -3.554821 0.340295 0.879309 6 6 0 -1.481657 0.340115 -0.048395 7 1 0 -1.124991 -0.164119 0.825354 8 1 0 -1.124990 -0.164457 -0.921949 9 6 0 -0.968324 1.792041 -0.048677 10 1 0 -1.324991 2.296613 0.824877 11 1 0 -1.324991 2.296274 -0.922426 12 6 0 0.571676 1.792041 -0.048677 13 1 0 1.104840 1.791861 -0.976382 14 6 0 1.253919 1.792268 1.122268 15 1 0 0.726277 1.792448 2.053124 16 1 0 2.323901 1.792267 1.115910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.326587 3.642746 4.208923 2.148263 2.482221 8 H 2.638200 2.433424 3.689032 2.148263 3.066494 9 C 3.306654 3.368877 4.232975 2.514809 3.107843 10 H 3.694618 4.008351 4.457696 2.732977 2.966864 11 H 3.089356 2.952768 3.970513 2.732977 3.470483 12 C 4.659364 4.525804 5.655916 3.875581 4.471767 13 H 5.022573 4.659364 6.053671 4.471767 5.221405 14 C 5.667659 5.686886 6.622845 4.664735 5.029039 15 H 5.692990 5.909163 6.559017 4.535710 4.670587 16 H 6.620579 6.549629 7.606678 5.660330 6.059997 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024611 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732977 1.540000 2.148263 13 H 3.107843 3.470483 2.966864 2.271265 3.066494 14 C 3.310978 3.094321 3.696864 2.511867 2.644539 15 H 3.376482 2.960197 4.013443 2.699859 2.443455 16 H 4.236345 3.975766 4.458305 3.492135 3.695061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.482221 1.070000 0.000000 14 C 3.329500 1.355200 2.103938 0.000000 15 H 3.649032 2.107479 3.053066 1.070000 0.000000 16 H 4.209898 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808286 -0.369309 -0.001103 2 1 0 2.603173 -1.306604 -0.474713 3 1 0 3.775166 -0.184064 0.418094 4 6 0 1.847678 0.583999 0.069635 5 1 0 2.052792 1.521295 0.543244 6 6 0 0.456093 0.317385 -0.533696 7 1 0 0.028326 1.240391 -0.865319 8 1 0 0.549420 -0.351122 -1.363930 9 6 0 -0.454147 -0.315519 0.535180 10 1 0 -0.547473 0.352988 1.365414 11 1 0 -0.026379 -1.238526 0.866803 12 6 0 -1.845732 -0.582134 -0.068151 13 1 0 -2.050845 -1.519429 -0.541761 14 6 0 -2.811434 0.366295 -0.001294 15 1 0 -2.612250 1.305505 0.471051 16 1 0 -3.776401 0.175262 -0.422298 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9816715 1.4807561 1.4301955 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 213.8589607579 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= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722892. 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) = -231.682875488 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17711 -11.17683 -11.16482 -11.16458 -11.16035 Alpha occ. eigenvalues -- -11.16027 -1.09422 -1.04069 -0.96655 -0.86341 Alpha occ. eigenvalues -- -0.75797 -0.75729 -0.66585 -0.62804 -0.61012 Alpha occ. eigenvalues -- -0.56519 -0.54681 -0.52995 -0.51337 -0.48622 Alpha occ. eigenvalues -- -0.45881 -0.36318 -0.34196 Alpha virt. eigenvalues -- 0.17008 0.18826 0.27442 0.29484 0.31039 Alpha virt. eigenvalues -- 0.31825 0.34582 0.34876 0.37028 0.37884 Alpha virt. eigenvalues -- 0.38399 0.39445 0.44138 0.50053 0.51881 Alpha virt. eigenvalues -- 0.55802 0.57827 0.85240 0.91044 0.93317 Alpha virt. eigenvalues -- 0.94340 0.98476 0.99410 1.01537 1.03414 Alpha virt. eigenvalues -- 1.08405 1.08577 1.09923 1.10491 1.12689 Alpha virt. eigenvalues -- 1.18389 1.23638 1.26721 1.31462 1.32737 Alpha virt. eigenvalues -- 1.35401 1.37284 1.39461 1.39544 1.40686 Alpha virt. eigenvalues -- 1.44385 1.46503 1.62583 1.64496 1.73230 Alpha virt. eigenvalues -- 1.78485 1.82328 1.98864 2.16229 2.25922 Alpha virt. eigenvalues -- 2.52058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223514 0.400307 0.394050 0.525621 -0.039078 -0.090246 2 H 0.400307 0.464174 -0.019096 -0.053878 0.001949 -0.001979 3 H 0.394050 -0.019096 0.463692 -0.050447 -0.001324 0.002513 4 C 0.525621 -0.053878 -0.050447 5.308402 0.399759 0.272662 5 H -0.039078 0.001949 -0.001324 0.399759 0.443962 -0.030891 6 C -0.090246 -0.001979 0.002513 0.272662 -0.030891 5.465242 7 H 0.002582 0.000056 -0.000052 -0.041891 -0.001196 0.385356 8 H -0.000159 0.001534 0.000046 -0.044337 0.001587 0.393283 9 C 0.000043 0.000289 -0.000053 -0.089983 0.001017 0.228467 10 H 0.000364 0.000008 -0.000002 0.000088 0.000421 -0.045739 11 H 0.002384 0.000376 -0.000017 -0.000581 0.000094 -0.045942 12 C -0.000058 -0.000009 0.000001 0.005598 -0.000038 -0.089876 13 H 0.000002 0.000000 0.000000 -0.000038 0.000000 0.001013 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 0.000041 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000279 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C 0.002582 -0.000159 0.000043 0.000364 0.002384 -0.000058 2 H 0.000056 0.001534 0.000289 0.000008 0.000376 -0.000009 3 H -0.000052 0.000046 -0.000053 -0.000002 -0.000017 0.000001 4 C -0.041891 -0.044337 -0.089983 0.000088 -0.000581 0.005598 5 H -0.001196 0.001587 0.001017 0.000421 0.000094 -0.000038 6 C 0.385356 0.393283 0.228467 -0.045739 -0.045942 -0.089876 7 H 0.490988 -0.021025 -0.045932 -0.000952 0.003177 -0.000582 8 H -0.021025 0.484806 -0.045800 0.002954 -0.000957 0.000096 9 C -0.045932 -0.045800 5.464912 0.393139 0.385375 0.272258 10 H -0.000952 0.002954 0.393139 0.484837 -0.021019 -0.044350 11 H 0.003177 -0.000957 0.385375 -0.021019 0.490815 -0.041873 12 C -0.000582 0.000096 0.272258 -0.044350 -0.041873 5.307677 13 H 0.000095 0.000423 -0.030948 0.001596 -0.001200 0.399784 14 C 0.002347 0.000360 -0.088921 -0.000130 0.002542 0.525906 15 H 0.000370 0.000008 -0.001892 0.001534 0.000053 -0.053859 16 H -0.000016 -0.000002 0.002478 0.000044 -0.000051 -0.050460 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 -0.000057 -0.000008 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.001013 0.000041 0.000279 -0.000052 7 H 0.000095 0.002347 0.000370 -0.000016 8 H 0.000423 0.000360 0.000008 -0.000002 9 C -0.030948 -0.088921 -0.001892 0.002478 10 H 0.001596 -0.000130 0.001534 0.000044 11 H -0.001200 0.002542 0.000053 -0.000051 12 C 0.399784 0.525906 -0.053859 -0.050460 13 H 0.444984 -0.039745 0.001978 -0.001344 14 C -0.039745 5.223258 0.400053 0.394189 15 H 0.001978 0.400053 0.464492 -0.019087 16 H -0.001344 0.394189 -0.019087 0.463487 Mulliken charges: 1 1 C -0.419327 2 H 0.206269 3 H 0.210688 4 C -0.230911 5 H 0.223737 6 C -0.444129 7 H 0.226675 8 H 0.227181 9 C -0.444450 10 H 0.227210 11 H 0.226826 12 C -0.230215 13 H 0.223400 14 C -0.419845 15 H 0.206078 16 H 0.210813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002369 4 C -0.007175 6 C 0.009727 9 C 0.009586 12 C -0.006815 14 C -0.002954 Electronic spatial extent (au): = 864.6904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0034 Y= 0.0009 Z= 0.0006 Tot= 0.0036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4561 YY= -36.6388 ZZ= -41.2271 XY= -0.3966 XZ= 1.7348 YZ= 2.3776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3488 YY= 2.4686 ZZ= -2.1197 XY= -0.3966 XZ= 1.7348 YZ= 2.3776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0406 YYY= 0.0227 ZZZ= 0.0033 XYY= 0.0218 XXY= -0.0081 XXZ= -0.0171 XZZ= 0.0023 YZZ= -0.0004 YYZ= 0.0053 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.8140 YYYY= -114.0037 ZZZZ= -90.1081 XXXY= -8.0801 XXXZ= 37.5252 YYYX= 0.8802 YYYZ= 5.5226 ZZZX= 0.2271 ZZZY= 3.7745 XXYY= -180.0543 XXZZ= -196.0893 YYZZ= -33.8620 XXYZ= 13.8998 YYXZ= 1.2401 ZZXY= -0.3530 N-N= 2.138589607579D+02 E-N=-9.658222954217D+02 KE= 2.311258144477D+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 0.019252801 0.000276807 0.051136400 2 1 -0.002499099 -0.001187236 -0.004114116 3 1 -0.002175551 0.001119093 -0.005573804 4 6 -0.006127557 -0.006052284 -0.054415018 5 1 0.001204468 0.001141983 0.003796523 6 6 -0.028910553 0.009631005 0.005327986 7 1 0.006187881 -0.004666229 0.006145334 8 1 0.003282430 -0.005955962 -0.006348171 9 6 0.029202572 -0.009642656 -0.004819184 10 1 -0.003304506 0.005962457 0.006395185 11 1 -0.006099599 0.004667458 -0.006140438 12 6 0.007240711 0.006055455 0.053645954 13 1 -0.001515336 -0.001141344 -0.004134495 14 6 -0.020433852 -0.000276119 -0.050566129 15 1 0.002534945 0.001181928 0.004176430 16 1 0.002160247 -0.001114353 0.005487542 ------------------------------------------------------------------- Cartesian Forces: Max 0.054415018 RMS 0.017331070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043264315 RMS 0.008792697 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 0.01219 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=-1.36106893D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04554261 RMS(Int)= 0.00109134 Iteration 2 RMS(Cart)= 0.00177967 RMS(Int)= 0.00015362 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00015362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00232 0.00000 0.00602 0.00602 2.02802 R2 2.02201 0.00218 0.00000 0.00564 0.00564 2.02764 R3 2.56096 -0.04320 0.00000 -0.07813 -0.07813 2.48282 R4 2.02201 0.00269 0.00000 0.00697 0.00697 2.02898 R5 2.91018 -0.00966 0.00000 -0.03231 -0.03231 2.87787 R6 2.02201 0.00928 0.00000 0.02405 0.02405 2.04605 R7 2.02201 0.00909 0.00000 0.02354 0.02354 2.04555 R8 2.91018 0.00863 0.00000 0.02888 0.02888 2.93905 R9 2.02201 0.00913 0.00000 0.02367 0.02367 2.04568 R10 2.02201 0.00925 0.00000 0.02396 0.02396 2.04597 R11 2.91018 -0.01001 0.00000 -0.03351 -0.03351 2.87667 R12 2.02201 0.00283 0.00000 0.00733 0.00733 2.02934 R13 2.56096 -0.04326 0.00000 -0.07825 -0.07825 2.48271 R14 2.02201 0.00238 0.00000 0.00618 0.00618 2.02818 R15 2.02201 0.00213 0.00000 0.00551 0.00551 2.02752 A1 2.09241 -0.00660 0.00000 -0.03801 -0.03801 2.05441 A2 2.09836 0.00193 0.00000 0.01110 0.01110 2.10946 A3 2.09241 0.00467 0.00000 0.02691 0.02691 2.11932 A4 2.09836 -0.00395 0.00000 -0.01251 -0.01268 2.08568 A5 2.09241 0.01383 0.00000 0.05921 0.05905 2.15146 A6 2.09241 -0.00988 0.00000 -0.04670 -0.04686 2.04555 A7 1.91063 0.00028 0.00000 0.01154 0.01171 1.92234 A8 1.91063 -0.00270 0.00000 -0.00838 -0.00865 1.90198 A9 1.91063 0.00641 0.00000 0.03355 0.03339 1.94403 A10 1.91063 -0.00039 0.00000 -0.02161 -0.02168 1.88896 A11 1.91063 -0.00371 0.00000 -0.02219 -0.02242 1.88822 A12 1.91063 0.00010 0.00000 0.00710 0.00692 1.91755 A13 1.91063 0.00008 0.00000 0.00709 0.00691 1.91755 A14 1.91063 -0.00367 0.00000 -0.02192 -0.02214 1.88849 A15 1.91063 0.00642 0.00000 0.03354 0.03339 1.94402 A16 1.91063 -0.00038 0.00000 -0.02141 -0.02148 1.88915 A17 1.91063 -0.00267 0.00000 -0.00818 -0.00846 1.90218 A18 1.91063 0.00022 0.00000 0.01088 0.01105 1.92168 A19 2.09241 -0.00968 0.00000 -0.04650 -0.04666 2.04576 A20 2.09836 0.01255 0.00000 0.05371 0.05355 2.15191 A21 2.09241 -0.00286 0.00000 -0.00721 -0.00738 2.08504 A22 2.09836 0.00204 0.00000 0.01176 0.01176 2.11012 A23 2.09241 0.00454 0.00000 0.02615 0.02615 2.11856 A24 2.09241 -0.00658 0.00000 -0.03791 -0.03791 2.05450 D1 3.14159 0.00059 0.00000 0.00851 0.00832 -3.13327 D2 0.00000 0.00148 0.00000 0.04277 0.04296 0.04296 D3 0.00000 0.00054 0.00000 0.00716 0.00697 0.00697 D4 3.14159 0.00142 0.00000 0.04142 0.04161 -3.09999 D5 -2.61799 0.00067 0.00000 0.02917 0.02945 -2.58854 D6 -0.52360 -0.00129 0.00000 0.00463 0.00475 -0.51884 D7 1.57080 0.00111 0.00000 0.02873 0.02870 1.59950 D8 0.52360 0.00155 0.00000 0.06332 0.06335 0.58695 D9 2.61799 -0.00040 0.00000 0.03878 0.03865 2.65664 D10 -1.57080 0.00199 0.00000 0.06288 0.06259 -1.50820 D11 1.04720 -0.00068 0.00000 -0.01453 -0.01476 1.03244 D12 -1.04720 0.00197 0.00000 0.02078 0.02048 -1.02671 D13 3.14159 0.00002 0.00000 0.00033 0.00033 -3.14127 D14 -1.04720 -0.00268 0.00000 -0.03562 -0.03555 -1.08275 D15 -3.14159 -0.00003 0.00000 -0.00031 -0.00031 3.14128 D16 1.04720 -0.00198 0.00000 -0.02076 -0.02047 1.02673 D17 3.14159 0.00000 0.00000 0.00009 0.00009 -3.14150 D18 1.04720 0.00266 0.00000 0.03540 0.03533 1.08253 D19 -1.04720 0.00071 0.00000 0.01495 0.01518 -1.03202 D20 1.57080 -0.00199 0.00000 -0.06296 -0.06266 1.50814 D21 -1.57080 -0.00111 0.00000 -0.02902 -0.02901 -1.59981 D22 -2.61799 0.00041 0.00000 -0.03874 -0.03860 -2.65659 D23 0.52360 0.00128 0.00000 -0.00480 -0.00495 0.51865 D24 -0.52360 -0.00156 0.00000 -0.06332 -0.06332 -0.58692 D25 2.61799 -0.00068 0.00000 -0.02938 -0.02967 2.58832 D26 0.00000 -0.00147 0.00000 -0.04249 -0.04271 -0.04271 D27 -3.14159 -0.00141 0.00000 -0.04116 -0.04137 3.10022 D28 3.14159 -0.00059 0.00000 -0.00855 -0.00834 3.13325 D29 0.00000 -0.00054 0.00000 -0.00722 -0.00700 -0.00700 Item Value Threshold Converged? Maximum Force 0.043264 0.000450 NO RMS Force 0.008793 0.000300 NO Maximum Displacement 0.128446 0.001800 NO RMS Displacement 0.044975 0.001200 NO Predicted change in Energy=-7.291250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720380 0.317966 -1.219199 2 1 0 -3.231738 0.276927 -2.173803 3 1 0 -4.792881 0.348344 -1.208608 4 6 0 -3.023684 0.328861 -0.105328 5 1 0 -3.535337 0.362475 0.838014 6 6 0 -1.501183 0.340054 -0.072296 7 1 0 -1.143378 -0.186737 0.803352 8 1 0 -1.126314 -0.169465 -0.950692 9 6 0 -0.945616 1.791986 -0.026050 10 1 0 -1.320441 2.301501 0.852449 11 1 0 -1.303003 2.318910 -0.901733 12 6 0 0.576261 1.803172 0.006505 13 1 0 1.087907 1.769606 -0.937057 14 6 0 1.273757 1.814280 1.119801 15 1 0 0.786414 1.855277 2.075165 16 1 0 2.346180 1.784087 1.107596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073184 0.000000 3 H 1.072983 1.836809 0.000000 4 C 1.313854 2.079560 2.085105 0.000000 5 H 2.065998 3.028288 2.402141 1.073691 0.000000 6 C 2.498141 2.723075 3.482319 1.522901 2.228665 7 H 3.314570 3.666017 4.201567 2.151068 2.454445 8 H 2.653086 2.475496 3.711922 2.136115 3.047264 9 C 3.360900 3.483475 4.275978 2.542712 3.081681 10 H 3.739765 4.112196 4.485601 2.776632 2.943772 11 H 3.154088 3.083484 4.019521 2.748690 3.440592 12 C 4.708429 4.645861 5.693918 3.891748 4.435341 13 H 5.030555 4.734656 6.056186 4.435392 5.148328 14 C 5.714129 5.788848 6.661422 4.709077 5.031354 15 H 5.790280 6.057265 6.646995 4.647724 4.736721 16 H 6.660828 6.644719 7.641489 5.694235 6.056888 6 7 8 9 10 6 C 0.000000 7 H 1.082725 0.000000 8 H 1.082458 1.754212 0.000000 9 C 1.555281 2.154614 2.175983 0.000000 10 H 2.176028 2.495013 3.065074 1.082525 0.000000 11 H 2.154788 3.034973 2.495121 1.082680 1.754356 12 C 2.542183 2.748065 2.776019 1.522266 2.135750 13 H 3.081366 3.440194 2.943290 2.228374 3.047193 14 C 3.360763 3.153847 3.739321 2.497817 2.653059 15 H 3.484335 3.084060 4.112653 2.723791 2.476486 16 H 4.275463 4.019170 4.484543 3.481543 3.711728 11 12 13 14 15 11 H 0.000000 12 C 2.150004 0.000000 13 H 2.453454 1.073880 0.000000 14 C 3.313751 1.313793 2.065720 0.000000 15 H 3.666407 2.079960 3.028485 1.073268 0.000000 16 H 4.199998 2.084558 2.400848 1.072917 1.836880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836571 -0.341282 0.011123 2 1 0 2.699555 -1.283038 -0.484906 3 1 0 3.789368 -0.151197 0.466467 4 6 0 1.867524 0.544875 0.054566 5 1 0 2.030992 1.483245 0.550098 6 6 0 0.483406 0.298638 -0.530935 7 1 0 0.059513 1.228166 -0.889522 8 1 0 0.571759 -0.379257 -1.370200 9 6 0 -0.483598 -0.298112 0.530994 10 1 0 -0.572023 0.379872 1.370267 11 1 0 -0.060113 -1.227796 0.889522 12 6 0 -1.867008 -0.544668 -0.054397 13 1 0 -2.030418 -1.483255 -0.549948 14 6 0 -2.836667 0.340741 -0.011246 15 1 0 -2.701038 1.282974 0.484442 16 1 0 -3.788962 0.149132 -0.466847 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6973846 1.4500466 1.4098642 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 214.1872415141 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005310 0.001913 -0.000548 Ang= 0.65 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=4722744. 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) = -231.690200356 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.001146158 -0.000641847 0.000617525 2 1 -0.001973173 0.000006508 -0.002472878 3 1 -0.000127171 -0.000433540 -0.002303560 4 6 0.007051010 0.001417448 0.000510238 5 1 0.000952277 0.001162602 0.002327836 6 6 -0.006909525 0.000583829 0.002363512 7 1 0.000684898 -0.001386139 -0.000365320 8 1 0.002517338 0.000480039 -0.000567974 9 6 0.006670200 -0.000558663 -0.002372311 10 1 -0.002511040 -0.000495989 0.000520493 11 1 -0.000791679 0.001386121 0.000359468 12 6 -0.006727741 -0.001418224 -0.000606115 13 1 -0.001051759 -0.001165012 -0.002233812 14 6 0.001198032 0.000636431 -0.000532006 15 1 0.001971581 -0.000003647 0.002383676 16 1 0.000192911 0.000430084 0.002371228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051010 RMS 0.002384565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005372604 RMS 0.001812017 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= -7.32D-03 DEPred=-7.29D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0129D-01 Trust test= 1.00D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02721 0.04106 Eigenvalues --- 0.04108 0.05332 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12811 0.14500 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16042 0.20815 0.21975 Eigenvalues --- 0.22001 0.22476 0.27622 0.28519 0.28752 Eigenvalues --- 0.36744 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37361 Eigenvalues --- 0.53930 0.63108 RFO step: Lambda=-2.09921186D-03 EMin= 2.34390653D-03 Quartic linear search produced a step of 0.05191. Iteration 1 RMS(Cart)= 0.08382377 RMS(Int)= 0.00262115 Iteration 2 RMS(Cart)= 0.00338086 RMS(Int)= 0.00002759 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00130 0.00031 0.00385 0.00416 2.03219 R2 2.02764 0.00009 0.00029 0.00047 0.00077 2.02841 R3 2.48282 0.00526 -0.00406 0.00699 0.00293 2.48575 R4 2.02898 0.00163 0.00036 0.00479 0.00516 2.03414 R5 2.87787 -0.00474 -0.00168 -0.01838 -0.02006 2.85781 R6 2.04605 0.00061 0.00125 0.00261 0.00386 2.04992 R7 2.04555 0.00111 0.00122 0.00399 0.00521 2.05076 R8 2.93905 -0.00149 0.00150 -0.00430 -0.00280 2.93625 R9 2.04568 0.00106 0.00123 0.00386 0.00509 2.05076 R10 2.04597 0.00065 0.00124 0.00272 0.00397 2.04993 R11 2.87667 -0.00440 -0.00174 -0.01719 -0.01893 2.85774 R12 2.02934 0.00150 0.00038 0.00445 0.00483 2.03417 R13 2.48271 0.00537 -0.00406 0.00720 0.00314 2.48585 R14 2.02818 0.00123 0.00032 0.00365 0.00397 2.03215 R15 2.02752 0.00015 0.00029 0.00064 0.00093 2.02845 A1 2.05441 -0.00351 -0.00197 -0.02386 -0.02585 2.02856 A2 2.10946 0.00233 0.00058 0.01535 0.01591 2.12537 A3 2.11932 0.00118 0.00140 0.00849 0.00987 2.12919 A4 2.08568 0.00049 -0.00066 0.00542 0.00474 2.09042 A5 2.15146 0.00303 0.00306 0.01640 0.01944 2.17090 A6 2.04555 -0.00351 -0.00243 -0.02145 -0.02391 2.02164 A7 1.92234 0.00035 0.00061 0.00307 0.00368 1.92602 A8 1.90198 0.00213 -0.00045 0.01919 0.01872 1.92070 A9 1.94403 -0.00169 0.00173 -0.00528 -0.00354 1.94049 A10 1.88896 -0.00072 -0.00113 -0.00884 -0.01005 1.87890 A11 1.88822 0.00081 -0.00116 0.00105 -0.00014 1.88808 A12 1.91755 -0.00090 0.00036 -0.00960 -0.00925 1.90830 A13 1.91755 -0.00089 0.00036 -0.00975 -0.00941 1.90814 A14 1.88849 0.00076 -0.00115 0.00067 -0.00051 1.88799 A15 1.94402 -0.00170 0.00173 -0.00524 -0.00349 1.94052 A16 1.88915 -0.00073 -0.00111 -0.00916 -0.01036 1.87879 A17 1.90218 0.00212 -0.00044 0.01909 0.01863 1.92081 A18 1.92168 0.00043 0.00057 0.00397 0.00454 1.92622 A19 2.04576 -0.00354 -0.00242 -0.02167 -0.02412 2.02164 A20 2.15191 0.00300 0.00278 0.01609 0.01885 2.17075 A21 2.08504 0.00054 -0.00038 0.00593 0.00553 2.09056 A22 2.11012 0.00223 0.00061 0.01470 0.01530 2.12541 A23 2.11856 0.00130 0.00136 0.00925 0.01059 2.12915 A24 2.05450 -0.00353 -0.00197 -0.02396 -0.02594 2.02856 D1 -3.13327 0.00004 0.00043 0.00544 0.00592 -3.12736 D2 0.04296 -0.00007 0.00223 -0.00700 -0.00481 0.03815 D3 0.00697 -0.00027 0.00036 -0.00548 -0.00508 0.00190 D4 -3.09999 -0.00038 0.00216 -0.01792 -0.01580 -3.11579 D5 -2.58854 0.00059 0.00153 0.14830 0.14979 -2.43875 D6 -0.51884 0.00122 0.00025 0.15095 0.15118 -0.36766 D7 1.59950 0.00043 0.00149 0.14838 0.14983 1.74933 D8 0.58695 0.00041 0.00329 0.13565 0.13895 0.72590 D9 2.65664 0.00104 0.00201 0.13830 0.14035 2.79699 D10 -1.50820 0.00026 0.00325 0.13573 0.13900 -1.36921 D11 1.03244 -0.00098 -0.00077 -0.01445 -0.01520 1.01723 D12 -1.02671 -0.00005 0.00106 0.00169 0.00272 -1.02399 D13 -3.14127 -0.00002 0.00002 -0.00042 -0.00040 3.14151 D14 -1.08275 -0.00091 -0.00185 -0.01566 -0.01748 -1.10023 D15 3.14128 0.00003 -0.00002 0.00047 0.00045 -3.14145 D16 1.02673 0.00006 -0.00106 -0.00164 -0.00268 1.02406 D17 -3.14150 -0.00001 0.00000 -0.00022 -0.00022 3.14147 D18 1.08253 0.00093 0.00183 0.01591 0.01771 1.10024 D19 -1.03202 0.00095 0.00079 0.01380 0.01458 -1.01744 D20 1.50814 -0.00027 -0.00325 -0.13612 -0.13939 1.36874 D21 -1.59981 -0.00044 -0.00151 -0.14836 -0.14983 -1.74964 D22 -2.65659 -0.00105 -0.00200 -0.13892 -0.14097 -2.79756 D23 0.51865 -0.00122 -0.00026 -0.15116 -0.15141 0.36724 D24 -0.58692 -0.00040 -0.00329 -0.13619 -0.13949 -0.72642 D25 2.58832 -0.00057 -0.00154 -0.14843 -0.14993 2.43838 D26 -0.04271 0.00007 -0.00222 0.00663 0.00446 -0.03825 D27 3.10022 0.00037 -0.00215 0.01759 0.01548 3.11570 D28 3.13325 -0.00004 -0.00043 -0.00537 -0.00584 3.12741 D29 -0.00700 0.00027 -0.00036 0.00559 0.00518 -0.00182 Item Value Threshold Converged? Maximum Force 0.005373 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.231102 0.001800 NO RMS Displacement 0.083862 0.001200 NO Predicted change in Energy=-1.386707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.750729 0.280377 -1.236063 2 1 0 -3.303202 0.155294 -2.205872 3 1 0 -4.823061 0.320246 -1.210022 4 6 0 -3.023399 0.365765 -0.143365 5 1 0 -3.505767 0.477510 0.812414 6 6 0 -1.511392 0.347987 -0.120317 7 1 0 -1.153743 -0.244055 0.715324 8 1 0 -1.130741 -0.103890 -1.030595 9 6 0 -0.935129 1.784018 0.021177 10 1 0 -1.315972 2.235796 0.931426 11 1 0 -1.292948 2.376030 -0.814425 12 6 0 0.576839 1.766284 0.044339 13 1 0 1.059279 1.654076 -0.911367 14 6 0 1.303955 1.852077 1.137210 15 1 0 0.856262 1.977571 2.106869 16 1 0 2.376309 1.812158 1.111382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 H 1.073389 1.824526 0.000000 4 C 1.315404 2.092014 2.092513 0.000000 5 H 2.072469 3.042188 2.418728 1.076420 0.000000 6 C 2.502816 2.756311 3.486456 1.512287 2.205515 7 H 3.290482 3.648704 4.182020 2.145890 2.462133 8 H 2.655977 2.483554 3.720929 2.142407 3.061937 9 C 3.430625 3.635967 4.332955 2.529701 2.990184 10 H 3.801277 4.256784 4.533741 2.750909 2.810860 11 H 3.257334 3.302865 4.104198 2.736046 3.338795 12 C 4.751335 4.765864 5.729168 3.867609 4.349546 13 H 5.012849 4.790964 6.039058 4.349464 5.019500 14 C 5.801076 5.939795 6.737679 4.751314 5.012819 15 H 5.939699 6.262713 6.782566 4.765841 4.790939 16 H 6.737763 6.782789 7.710101 5.729162 6.038997 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085216 1.751688 0.000000 9 C 1.553797 2.154695 2.169951 0.000000 10 H 2.169833 2.494530 3.059080 1.085218 0.000000 11 H 2.154638 3.037163 2.494603 1.084778 1.751625 12 C 2.529701 2.736164 2.751157 1.512249 2.142451 13 H 2.989980 3.338636 2.810845 2.205490 3.062042 14 C 3.430720 3.257612 3.801701 2.502730 2.655862 15 H 3.636164 3.303353 4.257270 2.756203 2.483334 16 H 4.333025 4.104405 4.534171 3.486397 3.720859 11 12 13 14 15 11 H 0.000000 12 C 2.146012 0.000000 13 H 2.462435 1.076436 0.000000 14 C 3.290487 1.315456 2.072616 0.000000 15 H 3.648539 2.092068 3.042304 1.075369 0.000000 16 H 4.182121 2.092553 2.418899 1.073408 1.824527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884047 -0.302259 0.063038 2 1 0 2.827037 -1.312410 -0.301378 3 1 0 3.824384 -0.002568 0.485075 4 6 0 1.861963 0.521853 -0.017416 5 1 0 1.958784 1.530523 0.345750 6 6 0 0.505247 0.148303 -0.571308 7 1 0 0.107367 0.958378 -1.173133 8 1 0 0.591765 -0.724593 -1.210262 9 6 0 -0.505260 -0.148436 0.571104 10 1 0 -0.591565 0.724501 1.210032 11 1 0 -0.107230 -0.958424 1.172966 12 6 0 -1.861990 -0.521876 0.017278 13 1 0 -1.958754 -1.530407 -0.346338 14 6 0 -2.884063 0.302376 -0.062708 15 1 0 -2.826986 1.312351 0.302136 16 1 0 -3.824472 0.002891 -0.484779 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4825317 1.4144700 1.3896496 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 213.8189849436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994981 0.100004 0.001962 -0.002966 Ang= 11.49 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=4722578. 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) = -231.691747048 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000670955 -0.001191730 -0.001158892 2 1 -0.000107444 0.000293577 0.000273645 3 1 0.000007668 0.000196397 0.000087112 4 6 0.001810195 -0.000602634 0.000974199 5 1 0.000004330 0.001147137 -0.000090851 6 6 -0.000475789 -0.000645201 -0.000680548 7 1 -0.000419645 -0.000292401 -0.000407121 8 1 -0.000115473 0.000603886 0.000136335 9 6 0.000420889 0.000634171 0.000673525 10 1 0.000133893 -0.000597210 -0.000131724 11 1 0.000443700 0.000292167 0.000402814 12 6 -0.001788566 0.000602523 -0.000911118 13 1 0.000001119 -0.001139318 0.000110891 14 6 0.000678442 0.001187726 0.001074427 15 1 0.000098097 -0.000293436 -0.000267882 16 1 -0.000020462 -0.000195656 -0.000084813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810195 RMS 0.000678323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134722 RMS 0.000382998 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.39D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5311D+00 Trust test= 1.12D+00 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.00237 0.01258 0.01305 Eigenvalues --- 0.02681 0.02682 0.02700 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09099 Eigenvalues --- 0.12602 0.12786 0.15612 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16031 0.20609 0.21949 Eigenvalues --- 0.22001 0.22545 0.27206 0.28519 0.28983 Eigenvalues --- 0.37102 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37294 0.37377 Eigenvalues --- 0.53930 0.62192 RFO step: Lambda=-8.32679465D-04 EMin= 1.67324771D-03 Quartic linear search produced a step of 0.62535. Iteration 1 RMS(Cart)= 0.10829071 RMS(Int)= 0.00814694 Iteration 2 RMS(Cart)= 0.00895066 RMS(Int)= 0.00005311 Iteration 3 RMS(Cart)= 0.00005436 RMS(Int)= 0.00003082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 -0.00033 0.00260 -0.00284 -0.00023 2.03195 R2 2.02841 0.00000 0.00048 -0.00017 0.00031 2.02872 R3 2.48575 0.00113 0.00183 0.00013 0.00197 2.48772 R4 2.03414 0.00004 0.00322 -0.00177 0.00146 2.03560 R5 2.85781 -0.00105 -0.01254 0.00189 -0.01065 2.84716 R6 2.04992 -0.00029 0.00242 -0.00217 0.00025 2.05016 R7 2.05076 -0.00041 0.00326 -0.00318 0.00008 2.05084 R8 2.93625 0.00052 -0.00175 0.00450 0.00275 2.93900 R9 2.05076 -0.00041 0.00318 -0.00312 0.00006 2.05082 R10 2.04993 -0.00030 0.00248 -0.00223 0.00025 2.05018 R11 2.85774 -0.00103 -0.01184 0.00148 -0.01036 2.84738 R12 2.03417 0.00002 0.00302 -0.00169 0.00133 2.03550 R13 2.48585 0.00106 0.00197 -0.00015 0.00181 2.48766 R14 2.03215 -0.00032 0.00248 -0.00272 -0.00024 2.03191 R15 2.02845 -0.00001 0.00058 -0.00029 0.00029 2.02874 A1 2.02856 0.00009 -0.01616 0.01052 -0.00570 2.02286 A2 2.12537 0.00005 0.00995 -0.00570 0.00419 2.12957 A3 2.12919 -0.00013 0.00617 -0.00457 0.00155 2.13074 A4 2.09042 -0.00019 0.00296 -0.00369 -0.00081 2.08961 A5 2.17090 0.00038 0.01216 -0.00407 0.00800 2.17890 A6 2.02164 -0.00019 -0.01495 0.00719 -0.00784 2.01380 A7 1.92602 -0.00024 0.00230 -0.00654 -0.00425 1.92177 A8 1.92070 0.00011 0.01171 -0.00575 0.00595 1.92665 A9 1.94049 -0.00009 -0.00221 0.00119 -0.00102 1.93947 A10 1.87890 0.00003 -0.00629 0.00520 -0.00113 1.87777 A11 1.88808 0.00017 -0.00009 0.00033 0.00023 1.88831 A12 1.90830 0.00004 -0.00579 0.00591 0.00012 1.90842 A13 1.90814 0.00005 -0.00588 0.00621 0.00032 1.90846 A14 1.88799 0.00018 -0.00032 0.00060 0.00028 1.88826 A15 1.94052 -0.00009 -0.00219 0.00114 -0.00103 1.93949 A16 1.87879 0.00003 -0.00648 0.00548 -0.00105 1.87774 A17 1.92081 0.00010 0.01165 -0.00587 0.00578 1.92659 A18 1.92622 -0.00026 0.00284 -0.00721 -0.00438 1.92185 A19 2.02164 -0.00020 -0.01508 0.00731 -0.00785 2.01379 A20 2.17075 0.00041 0.01179 -0.00376 0.00795 2.17870 A21 2.09056 -0.00022 0.00346 -0.00412 -0.00075 2.08982 A22 2.12541 0.00004 0.00957 -0.00553 0.00398 2.12940 A23 2.12915 -0.00012 0.00662 -0.00481 0.00175 2.13090 A24 2.02856 0.00009 -0.01622 0.01059 -0.00569 2.02287 D1 -3.12736 -0.00033 0.00370 -0.02699 -0.02328 3.13255 D2 0.03815 -0.00011 -0.00301 0.00310 0.00009 0.03823 D3 0.00190 0.00005 -0.00317 -0.00161 -0.00478 -0.00288 D4 -3.11579 0.00027 -0.00988 0.02848 0.01859 -3.09719 D5 -2.43875 0.00039 0.09367 0.10767 0.20134 -2.23741 D6 -0.36766 0.00035 0.09454 0.10645 0.20100 -0.16666 D7 1.74933 0.00041 0.09370 0.11081 0.20451 1.95384 D8 0.72590 0.00061 0.08690 0.13683 0.22372 0.94962 D9 2.79699 0.00056 0.08777 0.13561 0.22339 3.02038 D10 -1.36921 0.00063 0.08692 0.13997 0.22689 -1.14231 D11 1.01723 -0.00010 -0.00951 0.00272 -0.00677 1.01046 D12 -1.02399 -0.00026 0.00170 -0.00755 -0.00585 -1.02984 D13 3.14151 0.00000 -0.00025 0.00028 0.00002 3.14154 D14 -1.10023 0.00015 -0.01093 0.00987 -0.00104 -1.10127 D15 -3.14145 -0.00001 0.00028 -0.00040 -0.00012 -3.14156 D16 1.02406 0.00025 -0.00167 0.00743 0.00576 1.02981 D17 3.14147 0.00001 -0.00013 0.00025 0.00012 3.14159 D18 1.10024 -0.00016 0.01108 -0.01002 0.00104 1.10129 D19 -1.01744 0.00011 0.00912 -0.00219 0.00692 -1.01052 D20 1.36874 -0.00063 -0.08717 -0.13919 -0.22636 1.14238 D21 -1.74964 -0.00041 -0.09370 -0.11062 -0.20431 -1.95395 D22 -2.79756 -0.00056 -0.08816 -0.13456 -0.22273 -3.02029 D23 0.36724 -0.00034 -0.09469 -0.10599 -0.20068 0.16656 D24 -0.72642 -0.00061 -0.08723 -0.13592 -0.22315 -0.94957 D25 2.43838 -0.00040 -0.09376 -0.10735 -0.20110 2.23729 D26 -0.03825 0.00011 0.00279 -0.00270 0.00009 -0.03816 D27 3.11570 -0.00027 0.00968 -0.02813 -0.01843 3.09727 D28 3.12741 0.00033 -0.00365 0.02678 0.02312 -3.13266 D29 -0.00182 -0.00005 0.00324 0.00136 0.00459 0.00277 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.316060 0.001800 NO RMS Displacement 0.114515 0.001200 NO Predicted change in Energy=-8.595105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785679 0.218787 -1.250488 2 1 0 -3.369690 -0.011958 -2.214800 3 1 0 -4.855574 0.296271 -1.207654 4 6 0 -3.028348 0.401642 -0.189337 5 1 0 -3.483845 0.639596 0.757363 6 6 0 -1.522220 0.361929 -0.189548 7 1 0 -1.166854 -0.315903 0.579390 8 1 0 -1.153718 -0.001919 -1.143281 9 6 0 -0.924377 1.770118 0.090431 10 1 0 -1.292859 2.134003 1.044146 11 1 0 -1.279794 2.447929 -0.678517 12 6 0 0.581866 1.730417 0.090300 13 1 0 1.037386 1.492523 -0.856344 14 6 0 1.338912 1.913454 1.151586 15 1 0 0.922511 2.144239 2.115689 16 1 0 2.408844 1.836117 1.109181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075262 0.000000 3 H 1.073552 1.821318 0.000000 4 C 1.316444 2.095252 2.094475 0.000000 5 H 2.073559 3.044882 2.420910 1.077191 0.000000 6 C 2.503863 2.766691 3.485986 1.506652 2.195840 7 H 3.239226 3.571046 4.144265 2.137983 2.512588 8 H 2.643373 2.461460 3.714404 2.141754 3.074652 9 C 3.520190 3.803872 4.394491 2.525409 2.876413 10 H 3.891985 4.420306 4.597912 2.744900 2.667567 11 H 3.402306 3.574755 4.206640 2.735696 3.192125 12 C 4.812295 4.895319 5.771240 3.857134 4.262026 13 H 5.003969 4.850895 6.023405 4.262055 4.875763 14 C 5.907900 6.100057 6.822972 4.812132 5.003710 15 H 6.099637 6.467250 6.917071 4.894802 4.850256 16 H 6.823189 6.917781 7.778857 5.771216 6.023224 6 7 8 9 10 6 C 0.000000 7 H 1.084899 0.000000 8 H 1.085258 1.751101 0.000000 9 C 1.555250 2.156237 2.171349 0.000000 10 H 2.171372 2.496780 3.060451 1.085248 0.000000 11 H 2.156214 3.038726 2.496729 1.084910 1.751082 12 C 2.525520 2.735810 2.744988 1.506766 2.141797 13 H 2.876533 3.192243 2.667700 2.195896 3.074638 14 C 3.520220 3.402397 3.892078 2.503812 2.643180 15 H 3.803612 3.574628 4.420137 2.766340 2.460930 16 H 4.394678 4.206838 4.598240 3.486054 3.714239 11 12 13 14 15 11 H 0.000000 12 C 2.138148 0.000000 13 H 2.512717 1.077139 0.000000 14 C 3.239222 1.316415 2.073616 0.000000 15 H 3.570709 2.095111 3.044818 1.075243 0.000000 16 H 4.144421 2.094550 2.421207 1.073561 1.821314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.941722 -0.228780 0.140939 2 1 0 2.957696 -1.303313 0.104699 3 1 0 3.855949 0.243777 0.446539 4 6 0 1.864659 0.463884 -0.164315 5 1 0 1.887287 1.539326 -0.107288 6 6 0 0.536064 -0.134753 -0.547028 7 1 0 0.186124 0.298380 -1.478126 8 1 0 0.633319 -1.204869 -0.699272 9 6 0 -0.536038 0.134623 0.546973 10 1 0 -0.633318 1.204721 0.699251 11 1 0 -0.186043 -0.298503 1.478066 12 6 0 -1.864765 -0.463984 0.164222 13 1 0 -1.887451 -1.539375 0.107230 14 6 0 -2.941677 0.228945 -0.140835 15 1 0 -2.957229 1.303458 -0.104404 16 1 0 -3.856124 -0.243213 -0.446428 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5960020 1.3740527 1.3584353 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 213.3154360437 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979881 0.199545 0.002129 -0.003272 Ang= 23.03 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=4722318. 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) = -231.692435332 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000257403 0.000072979 -0.000748500 2 1 0.000507965 0.000037687 0.000622811 3 1 0.000060180 -0.000563737 0.000821176 4 6 -0.001153202 0.001840641 -0.001025920 5 1 -0.000175602 -0.000556092 -0.000175461 6 6 0.001769009 -0.000322553 0.000361334 7 1 0.000119130 -0.000287907 0.000311896 8 1 -0.000709225 0.000287863 0.000072378 9 6 -0.001722392 0.000317617 -0.000373234 10 1 0.000704589 -0.000290059 -0.000065905 11 1 -0.000104187 0.000285252 -0.000308955 12 6 0.001048343 -0.001816672 0.001021145 13 1 0.000199642 0.000542073 0.000152467 14 6 0.000283680 -0.000073801 0.000768163 15 1 -0.000501416 -0.000035532 -0.000602614 16 1 -0.000069111 0.000562241 -0.000830781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840641 RMS 0.000716573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039554 RMS 0.000426733 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.88D-04 DEPred=-8.60D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 1.4270D+00 2.2248D+00 Trust test= 8.01D-01 RLast= 7.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00237 0.01265 0.01530 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04174 0.05384 0.05452 0.08916 0.09075 Eigenvalues --- 0.12599 0.12821 0.15811 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16040 0.20592 0.21945 Eigenvalues --- 0.22003 0.22566 0.27513 0.28519 0.29008 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37280 0.37401 Eigenvalues --- 0.53930 0.62469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.53973111D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97106 0.02894 Iteration 1 RMS(Cart)= 0.03435400 RMS(Int)= 0.00045485 Iteration 2 RMS(Cart)= 0.00074884 RMS(Int)= 0.00008443 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 -0.00037 0.00001 -0.00115 -0.00114 2.03081 R2 2.02872 -0.00007 -0.00001 -0.00011 -0.00012 2.02860 R3 2.48772 -0.00068 -0.00006 -0.00158 -0.00164 2.48608 R4 2.03560 -0.00020 -0.00004 -0.00043 -0.00047 2.03513 R5 2.84716 0.00104 0.00031 0.00216 0.00247 2.84963 R6 2.05016 0.00044 -0.00001 0.00121 0.00121 2.05137 R7 2.05084 -0.00040 0.00000 -0.00107 -0.00108 2.04976 R8 2.93900 -0.00057 -0.00008 -0.00105 -0.00113 2.93787 R9 2.05082 -0.00039 0.00000 -0.00106 -0.00106 2.04976 R10 2.05018 0.00043 -0.00001 0.00119 0.00118 2.05136 R11 2.84738 0.00098 0.00030 0.00196 0.00226 2.84963 R12 2.03550 -0.00017 -0.00004 -0.00035 -0.00039 2.03511 R13 2.48766 -0.00064 -0.00005 -0.00155 -0.00161 2.48606 R14 2.03191 -0.00035 0.00001 -0.00109 -0.00109 2.03083 R15 2.02874 -0.00008 -0.00001 -0.00014 -0.00015 2.02859 A1 2.02286 0.00095 0.00016 0.00551 0.00562 2.02848 A2 2.12957 -0.00050 -0.00012 -0.00282 -0.00300 2.12657 A3 2.13074 -0.00045 -0.00004 -0.00259 -0.00270 2.12804 A4 2.08961 -0.00023 0.00002 -0.00119 -0.00144 2.08816 A5 2.17890 -0.00006 -0.00023 0.00129 0.00078 2.17968 A6 2.01380 0.00032 0.00023 0.00160 0.00154 2.01534 A7 1.92177 0.00003 0.00012 0.00090 0.00102 1.92279 A8 1.92665 -0.00055 -0.00017 -0.00617 -0.00634 1.92031 A9 1.93947 0.00031 0.00003 0.00120 0.00123 1.94070 A10 1.87777 0.00018 0.00003 0.00225 0.00228 1.88005 A11 1.88831 -0.00008 -0.00001 0.00160 0.00159 1.88990 A12 1.90842 0.00011 0.00000 0.00040 0.00040 1.90881 A13 1.90846 0.00010 -0.00001 0.00043 0.00042 1.90888 A14 1.88826 -0.00007 -0.00001 0.00168 0.00167 1.88993 A15 1.93949 0.00031 0.00003 0.00118 0.00121 1.94070 A16 1.87774 0.00018 0.00003 0.00233 0.00236 1.88010 A17 1.92659 -0.00054 -0.00017 -0.00615 -0.00632 1.92027 A18 1.92185 0.00002 0.00013 0.00073 0.00085 1.92270 A19 2.01379 0.00032 0.00023 0.00161 0.00156 2.01535 A20 2.17870 -0.00003 -0.00023 0.00138 0.00088 2.17958 A21 2.08982 -0.00026 0.00002 -0.00131 -0.00156 2.08826 A22 2.12940 -0.00047 -0.00012 -0.00267 -0.00284 2.12656 A23 2.13090 -0.00047 -0.00005 -0.00273 -0.00284 2.12806 A24 2.02287 0.00095 0.00016 0.00550 0.00561 2.02848 D1 3.13255 0.00039 0.00067 0.02290 0.02355 -3.12709 D2 0.03823 -0.00029 0.00000 -0.02263 -0.02261 0.01562 D3 -0.00288 -0.00028 0.00014 0.00259 0.00271 -0.00017 D4 -3.09719 -0.00096 -0.00054 -0.04293 -0.04345 -3.14064 D5 -2.23741 0.00044 -0.00583 0.08071 0.07490 -2.16252 D6 -0.16666 0.00034 -0.00582 0.08022 0.07442 -0.09224 D7 1.95384 0.00031 -0.00592 0.07734 0.07144 2.02528 D8 0.94962 -0.00020 -0.00647 0.03702 0.03053 0.98015 D9 3.02038 -0.00030 -0.00646 0.03654 0.03005 3.05043 D10 -1.14231 -0.00032 -0.00657 0.03366 0.02708 -1.11524 D11 1.01046 0.00041 0.00020 0.00675 0.00695 1.01741 D12 -1.02984 0.00018 0.00017 0.00280 0.00297 -1.02687 D13 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14156 D14 -1.10127 0.00023 0.00003 0.00386 0.00389 -1.09737 D15 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14153 D16 1.02981 -0.00018 -0.00017 -0.00280 -0.00297 1.02684 D17 3.14159 0.00000 0.00000 0.00006 0.00005 -3.14155 D18 1.10129 -0.00023 -0.00003 -0.00390 -0.00393 1.09736 D19 -1.01052 -0.00041 -0.00020 -0.00661 -0.00681 -1.01733 D20 1.14238 0.00032 0.00655 -0.03370 -0.02714 1.11525 D21 -1.95395 -0.00031 0.00591 -0.07711 -0.07122 -2.02517 D22 -3.02029 0.00030 0.00645 -0.03655 -0.03009 -3.05038 D23 0.16656 -0.00034 0.00581 -0.07996 -0.07417 0.09240 D24 -0.94957 0.00019 0.00646 -0.03704 -0.03056 -0.98013 D25 2.23729 -0.00044 0.00582 -0.08045 -0.07464 2.16264 D26 -0.03816 0.00028 0.00000 0.02255 0.02253 -0.01563 D27 3.09727 0.00095 0.00053 0.04280 0.04331 3.14058 D28 -3.13266 -0.00039 -0.00067 -0.02270 -0.02334 3.12719 D29 0.00277 0.00028 -0.00013 -0.00245 -0.00256 0.00021 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.076265 0.001800 NO RMS Displacement 0.034181 0.001200 NO Predicted change in Energy=-1.356379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.800221 0.207668 -1.257000 2 1 0 -3.385565 -0.052316 -2.213745 3 1 0 -4.870927 0.263279 -1.203352 4 6 0 -3.038571 0.429195 -0.207449 5 1 0 -3.492504 0.674384 0.737872 6 6 0 -1.531765 0.370278 -0.207406 7 1 0 -1.184780 -0.334076 0.542180 8 1 0 -1.173368 0.028583 -1.172468 9 6 0 -0.914886 1.761919 0.108409 10 1 0 -1.273209 2.103649 1.073486 11 1 0 -1.261799 2.466285 -0.641194 12 6 0 0.591924 1.703008 0.108409 13 1 0 1.045833 1.457843 -0.836921 14 6 0 1.353484 1.924434 1.158033 15 1 0 0.938732 2.184303 2.114776 16 1 0 2.424186 1.868808 1.104490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074659 0.000000 3 H 1.073490 1.823950 0.000000 4 C 1.315577 2.092243 2.092099 0.000000 5 H 2.071721 3.041640 2.416073 1.076942 0.000000 6 C 2.504792 2.764156 3.486167 1.507958 2.197846 7 H 3.220415 3.538075 4.122062 2.140344 2.526040 8 H 2.634307 2.446348 3.705128 2.137928 3.073247 9 C 3.550380 3.845530 4.429096 2.527045 2.867590 10 H 3.925774 4.462748 4.638375 2.749744 2.660959 11 H 3.453137 3.650568 4.265566 2.737661 3.176283 12 C 4.836458 4.928893 5.799679 3.860422 4.258737 13 H 5.022315 4.879909 6.047255 4.258721 4.867266 14 C 5.944775 6.142883 6.861404 4.836366 5.022227 15 H 6.142771 6.514453 6.960779 4.928699 4.879710 16 H 6.861433 6.960934 7.818089 5.799602 6.047171 6 7 8 9 10 6 C 0.000000 7 H 1.085538 0.000000 8 H 1.084688 1.752619 0.000000 9 C 1.554652 2.157359 2.170694 0.000000 10 H 2.170740 2.496519 3.059440 1.084688 0.000000 11 H 2.157383 3.041106 2.496490 1.085534 1.752645 12 C 2.527047 2.737617 2.749655 1.507961 2.137898 13 H 2.867594 3.176244 2.660869 2.197847 3.073219 14 C 3.550280 3.452959 3.925617 2.504721 2.634157 15 H 3.845331 3.650287 4.462518 2.764022 2.446114 16 H 4.429019 4.265387 4.638250 3.486116 3.704975 11 12 13 14 15 11 H 0.000000 12 C 2.140277 0.000000 13 H 2.525951 1.076935 0.000000 14 C 3.220330 1.315566 2.071762 0.000000 15 H 3.537969 2.092231 3.041666 1.074667 0.000000 16 H 4.121999 2.092092 2.416159 1.073481 1.823949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961041 -0.211859 0.150358 2 1 0 2.987475 -1.285843 0.177757 3 1 0 3.878736 0.291458 0.388874 4 6 0 1.869588 0.447564 -0.173114 5 1 0 1.886546 1.523977 -0.202298 6 6 0 0.547264 -0.189779 -0.518354 7 1 0 0.217198 0.140381 -1.498376 8 1 0 0.652456 -1.268842 -0.551637 9 6 0 -0.547299 0.189776 0.518379 10 1 0 -0.652573 1.268829 0.551675 11 1 0 -0.217296 -0.140426 1.498404 12 6 0 -1.869614 -0.447605 0.173161 13 1 0 -1.886556 -1.524010 0.202374 14 6 0 -2.960979 0.211891 -0.150414 15 1 0 -2.987291 1.285885 -0.177897 16 1 0 -3.878700 -0.291335 -0.388979 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0409218 1.3613160 1.3434711 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 213.0735908483 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999134 0.041609 0.000638 -0.000672 Ang= 4.77 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=4722208. 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) = -231.692495683 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000502492 -0.000723422 -0.000698354 2 1 0.000107588 0.000392068 -0.000092810 3 1 0.000105429 0.000446053 0.000047786 4 6 -0.000189679 -0.001712496 0.001130671 5 1 0.000018956 0.000588809 -0.000101351 6 6 0.000429413 0.001729677 -0.000068351 7 1 -0.000397295 -0.000059294 0.000087102 8 1 -0.000028648 -0.000023250 -0.000049342 9 6 -0.000417197 -0.001720626 0.000058652 10 1 0.000021472 0.000020815 0.000045627 11 1 0.000383901 0.000059493 -0.000085558 12 6 0.000168715 0.001699737 -0.001122046 13 1 -0.000011346 -0.000584871 0.000100200 14 6 0.000513865 0.000722989 0.000709463 15 1 -0.000104402 -0.000391033 0.000086706 16 1 -0.000098279 -0.000444648 -0.000048395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729677 RMS 0.000630921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893588 RMS 0.000316286 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.04D-05 DEPred=-1.36D-04 R= 4.45D-01 Trust test= 4.45D-01 RLast= 2.09D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01778 Eigenvalues --- 0.02628 0.02681 0.02682 0.03662 0.04107 Eigenvalues --- 0.04380 0.05378 0.05436 0.08930 0.09077 Eigenvalues --- 0.12603 0.12950 0.15115 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.20647 0.21952 Eigenvalues --- 0.22000 0.22723 0.27056 0.28519 0.28977 Eigenvalues --- 0.37092 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37276 0.37350 Eigenvalues --- 0.53930 0.63023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.97804788D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64274 0.34187 0.01539 Iteration 1 RMS(Cart)= 0.01212227 RMS(Int)= 0.00007394 Iteration 2 RMS(Cart)= 0.00010491 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00003 0.00041 -0.00035 0.00006 2.03087 R2 2.02860 -0.00008 0.00004 -0.00024 -0.00020 2.02840 R3 2.48608 0.00074 0.00056 0.00072 0.00127 2.48735 R4 2.03513 0.00004 0.00015 -0.00017 -0.00002 2.03510 R5 2.84963 0.00042 -0.00072 0.00264 0.00192 2.85155 R6 2.05137 -0.00003 -0.00043 0.00040 -0.00004 2.05133 R7 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R8 2.93787 -0.00044 0.00036 -0.00209 -0.00173 2.93614 R9 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R10 2.05136 -0.00003 -0.00043 0.00039 -0.00003 2.05133 R11 2.84963 0.00043 -0.00065 0.00259 0.00194 2.85157 R12 2.03511 0.00004 0.00012 -0.00013 -0.00001 2.03510 R13 2.48606 0.00076 0.00055 0.00078 0.00132 2.48738 R14 2.03083 0.00002 0.00039 -0.00035 0.00005 2.03087 R15 2.02859 -0.00007 0.00005 -0.00024 -0.00019 2.02840 A1 2.02848 0.00016 -0.00192 0.00317 0.00125 2.02973 A2 2.12657 0.00000 0.00101 -0.00128 -0.00028 2.12630 A3 2.12804 -0.00015 0.00094 -0.00183 -0.00089 2.12715 A4 2.08816 0.00009 0.00053 -0.00025 0.00033 2.08850 A5 2.17968 -0.00016 -0.00040 -0.00078 -0.00112 2.17855 A6 2.01534 0.00007 -0.00043 0.00103 0.00066 2.01600 A7 1.92279 -0.00058 -0.00030 -0.00213 -0.00243 1.92037 A8 1.92031 -0.00022 0.00217 -0.00301 -0.00084 1.91948 A9 1.94070 0.00089 -0.00042 0.00298 0.00256 1.94326 A10 1.88005 0.00017 -0.00080 0.00112 0.00032 1.88038 A11 1.88990 -0.00002 -0.00057 0.00132 0.00075 1.89064 A12 1.90881 -0.00027 -0.00014 -0.00027 -0.00041 1.90840 A13 1.90888 -0.00027 -0.00015 -0.00033 -0.00048 1.90840 A14 1.88993 -0.00002 -0.00060 0.00131 0.00071 1.89064 A15 1.94070 0.00089 -0.00042 0.00297 0.00255 1.94325 A16 1.88010 0.00016 -0.00083 0.00111 0.00028 1.88038 A17 1.92027 -0.00022 0.00217 -0.00296 -0.00079 1.91947 A18 1.92270 -0.00057 -0.00024 -0.00208 -0.00232 1.92038 A19 2.01535 0.00006 -0.00044 0.00103 0.00065 2.01600 A20 2.17958 -0.00014 -0.00044 -0.00064 -0.00102 2.17855 A21 2.08826 0.00008 0.00057 -0.00039 0.00024 2.08850 A22 2.12656 0.00000 0.00095 -0.00121 -0.00026 2.12629 A23 2.12806 -0.00015 0.00099 -0.00188 -0.00090 2.12717 A24 2.02848 0.00016 -0.00192 0.00316 0.00124 2.02972 D1 -3.12709 -0.00059 -0.00805 -0.00779 -0.01584 3.14025 D2 0.01562 -0.00011 0.00808 -0.00668 0.00139 0.01701 D3 -0.00017 0.00012 -0.00090 -0.00209 -0.00297 -0.00314 D4 -3.14064 0.00061 0.01524 -0.00097 0.01426 -3.12639 D5 -2.16252 -0.00011 -0.02986 0.00462 -0.02524 -2.18776 D6 -0.09224 -0.00039 -0.02968 0.00283 -0.02685 -0.11909 D7 2.02528 -0.00029 -0.02867 0.00244 -0.02624 1.99904 D8 0.98015 0.00036 -0.01435 0.00569 -0.00866 0.97150 D9 3.05043 0.00007 -0.01417 0.00391 -0.01026 3.04017 D10 -1.11524 0.00018 -0.01316 0.00351 -0.00965 -1.12488 D11 1.01741 -0.00013 -0.00238 0.00199 -0.00039 1.01702 D12 -1.02687 -0.00016 -0.00097 0.00011 -0.00086 -1.02773 D13 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 3.14158 D14 -1.09737 0.00004 -0.00137 0.00191 0.00054 -1.09684 D15 3.14153 0.00000 0.00003 0.00003 0.00007 -3.14159 D16 1.02684 0.00017 0.00097 -0.00009 0.00089 1.02773 D17 -3.14155 0.00000 -0.00002 -0.00002 -0.00005 -3.14159 D18 1.09736 -0.00004 0.00139 -0.00190 -0.00052 1.09684 D19 -1.01733 0.00012 0.00233 -0.00202 0.00030 -1.01703 D20 1.11525 -0.00018 0.01318 -0.00354 0.00963 1.12487 D21 -2.02517 0.00029 0.02859 -0.00244 0.02615 -1.99902 D22 -3.05038 -0.00007 0.01418 -0.00399 0.01018 -3.04019 D23 0.09240 0.00039 0.02959 -0.00289 0.02670 0.11910 D24 -0.98013 -0.00035 0.01435 -0.00573 0.00861 -0.97152 D25 2.16264 0.00011 0.02976 -0.00464 0.02513 2.18777 D26 -0.01563 0.00011 -0.00805 0.00663 -0.00141 -0.01704 D27 3.14058 -0.00060 -0.01519 0.00100 -0.01419 3.12639 D28 3.12719 0.00059 0.00798 0.00777 0.01575 -3.14025 D29 0.00021 -0.00012 0.00084 0.00214 0.00297 0.00318 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.034738 0.001800 NO RMS Displacement 0.012141 0.001200 NO Predicted change in Energy=-3.947409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796565 0.209506 -1.255224 2 1 0 -3.378464 -0.033933 -2.214853 3 1 0 -4.866997 0.270892 -1.204655 4 6 0 -3.037707 0.418723 -0.200292 5 1 0 -3.493767 0.661823 0.744530 6 6 0 -1.529579 0.368165 -0.200015 7 1 0 -1.181060 -0.327849 0.556589 8 1 0 -1.170350 0.018023 -1.161699 9 6 0 -0.917107 1.764004 0.101011 10 1 0 -1.276339 2.114137 1.062695 11 1 0 -1.265632 2.460017 -0.655590 12 6 0 0.591034 1.713437 0.101301 13 1 0 1.047094 1.470321 -0.843517 14 6 0 1.349892 1.922636 1.156254 15 1 0 0.931783 2.166088 2.115877 16 1 0 2.420325 1.861254 1.105704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074690 0.000000 3 H 1.073383 1.824595 0.000000 4 C 1.316251 2.092718 2.092104 0.000000 5 H 2.072509 3.042256 2.416177 1.076930 0.000000 6 C 2.505567 2.763989 3.486707 1.508976 2.199190 7 H 3.226807 3.549065 4.128753 2.139481 2.522575 8 H 2.634847 2.446958 3.705535 2.138197 3.073508 9 C 3.542190 3.828065 4.419929 2.529330 2.875430 10 H 3.918151 4.446961 4.629390 2.751724 2.669725 11 H 3.439474 3.621485 4.250126 2.741246 3.187229 12 C 4.832493 4.916786 5.794528 3.864584 4.266759 13 H 5.021970 4.871233 6.045289 4.266755 4.878009 14 C 5.935996 6.127795 6.852142 4.832494 5.021971 15 H 6.127789 6.494116 6.945757 4.916785 4.871231 16 H 6.852151 6.945776 7.808462 5.794536 6.045293 6 7 8 9 10 6 C 0.000000 7 H 1.085518 0.000000 8 H 1.084657 1.752785 0.000000 9 C 1.553739 2.157098 2.169566 0.000000 10 H 2.169559 2.495700 3.058243 1.084655 0.000000 11 H 2.157096 3.041172 2.495708 1.085518 1.752783 12 C 2.529337 2.741250 2.751739 1.508988 2.138204 13 H 2.875427 3.187221 2.669731 2.199197 3.073513 14 C 3.542202 3.439476 3.918171 2.505591 2.634865 15 H 3.828078 3.621492 4.446981 2.764009 2.446976 16 H 4.419950 4.250138 4.629424 3.486735 3.705553 11 12 13 14 15 11 H 0.000000 12 C 2.139503 0.000000 13 H 2.522601 1.076929 0.000000 14 C 3.226843 1.316265 2.072524 0.000000 15 H 3.549091 2.092730 3.042269 1.074691 0.000000 16 H 4.128796 2.092124 2.416207 1.073383 1.824591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956250 -0.219762 0.145879 2 1 0 2.974103 -1.294290 0.151318 3 1 0 3.873187 0.272379 0.408887 4 6 0 1.870466 0.454865 -0.167918 5 1 0 1.891337 1.531569 -0.160868 6 6 0 0.543861 -0.167025 -0.529000 7 1 0 0.208760 0.204938 -1.492171 8 1 0 0.648765 -1.243640 -0.608843 9 6 0 -0.543853 0.167016 0.529018 10 1 0 -0.648752 1.243630 0.608854 11 1 0 -0.208748 -0.204942 1.492190 12 6 0 -1.870470 -0.454869 0.167921 13 1 0 -1.891338 -1.531574 0.160854 14 6 0 -2.956256 0.219771 -0.145899 15 1 0 -2.974103 1.294301 -0.151322 16 1 0 -3.873202 -0.272352 -0.408910 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8883505 1.3636983 1.3465987 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 213.0723634364 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.017113 -0.000141 0.000346 Ang= -1.96 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=4722208. 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) = -231.692534166 A.U. after 10 cycles NFock= 10 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 0.000125176 0.000142944 -0.000002686 2 1 0.000006905 -0.000092731 0.000050443 3 1 0.000010066 0.000016091 0.000030687 4 6 -0.000033999 -0.000123364 -0.000003552 5 1 0.000012552 -0.000024101 0.000018818 6 6 0.000165845 0.000469547 -0.000113111 7 1 -0.000077322 -0.000016994 -0.000004826 8 1 -0.000014395 -0.000112932 -0.000049025 9 6 -0.000159814 -0.000471555 0.000114234 10 1 0.000014248 0.000114001 0.000050277 11 1 0.000079296 0.000017325 0.000004594 12 6 0.000038224 0.000124229 0.000016745 13 1 -0.000011735 0.000025349 -0.000018541 14 6 -0.000136648 -0.000141984 -0.000010403 15 1 -0.000007472 0.000091973 -0.000051216 16 1 -0.000010927 -0.000017797 -0.000032439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471555 RMS 0.000120905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294802 RMS 0.000066533 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 4 5 6 DE= -3.85D-05 DEPred=-3.95D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 2.4000D+00 2.2441D-01 Trust test= 9.75D-01 RLast= 7.48D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01741 Eigenvalues --- 0.02681 0.02681 0.02799 0.03940 0.04093 Eigenvalues --- 0.04283 0.05373 0.05427 0.08581 0.08956 Eigenvalues --- 0.12619 0.12990 0.14851 0.15961 0.15998 Eigenvalues --- 0.16000 0.16000 0.16040 0.20525 0.21956 Eigenvalues --- 0.22001 0.22699 0.27357 0.28521 0.29337 Eigenvalues --- 0.37090 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37293 0.37355 Eigenvalues --- 0.53931 0.63554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.64002868D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89930 0.05894 0.04782 -0.00606 Iteration 1 RMS(Cart)= 0.00126938 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R2 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R3 2.48735 -0.00016 -0.00005 -0.00010 -0.00015 2.48721 R4 2.03510 0.00001 0.00003 -0.00001 0.00002 2.03512 R5 2.85155 -0.00012 -0.00036 0.00007 -0.00029 2.85126 R6 2.05133 -0.00002 -0.00005 0.00001 -0.00003 2.05130 R7 2.04970 0.00008 0.00005 0.00011 0.00016 2.04987 R8 2.93614 -0.00029 0.00024 -0.00132 -0.00108 2.93506 R9 2.04970 0.00008 0.00005 0.00012 0.00017 2.04987 R10 2.05133 -0.00002 -0.00004 0.00001 -0.00004 2.05130 R11 2.85157 -0.00013 -0.00035 0.00004 -0.00032 2.85126 R12 2.03510 0.00001 0.00003 -0.00001 0.00002 2.03512 R13 2.48738 -0.00018 -0.00006 -0.00012 -0.00018 2.48720 R14 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R15 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 A1 2.02973 0.00004 -0.00040 0.00070 0.00030 2.03004 A2 2.12630 -0.00001 0.00018 -0.00023 -0.00005 2.12624 A3 2.12715 -0.00003 0.00021 -0.00047 -0.00026 2.12690 A4 2.08850 0.00006 0.00002 0.00024 0.00027 2.08877 A5 2.17855 -0.00007 0.00013 -0.00049 -0.00035 2.17820 A6 2.01600 0.00002 -0.00018 0.00023 0.00006 2.01606 A7 1.92037 -0.00005 0.00018 -0.00122 -0.00105 1.91932 A8 1.91948 -0.00002 0.00039 -0.00039 0.00000 1.91947 A9 1.94326 -0.00002 -0.00031 0.00035 0.00003 1.94329 A10 1.88038 -0.00002 -0.00013 0.00000 -0.00013 1.88025 A11 1.89064 0.00003 -0.00014 0.00022 0.00008 1.89073 A12 1.90840 0.00009 0.00003 0.00104 0.00107 1.90947 A13 1.90840 0.00009 0.00003 0.00104 0.00107 1.90947 A14 1.89064 0.00003 -0.00014 0.00023 0.00009 1.89073 A15 1.94325 -0.00002 -0.00031 0.00035 0.00004 1.94329 A16 1.88038 -0.00002 -0.00013 0.00000 -0.00013 1.88025 A17 1.91947 -0.00002 0.00038 -0.00038 0.00000 1.91948 A18 1.92038 -0.00006 0.00017 -0.00123 -0.00106 1.91932 A19 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A20 2.17855 -0.00008 0.00011 -0.00047 -0.00035 2.17821 A21 2.08850 0.00006 0.00004 0.00022 0.00026 2.08876 A22 2.12629 -0.00001 0.00017 -0.00022 -0.00005 2.12624 A23 2.12717 -0.00003 0.00022 -0.00049 -0.00027 2.12690 A24 2.02972 0.00004 -0.00039 0.00071 0.00031 2.03004 D1 3.14025 0.00008 0.00047 0.00160 0.00208 -3.14086 D2 0.01701 0.00009 0.00080 0.00230 0.00311 0.02012 D3 -0.00314 0.00000 0.00016 -0.00049 -0.00033 -0.00347 D4 -3.12639 0.00001 0.00049 0.00021 0.00070 -3.12569 D5 -2.18776 0.00002 0.00063 0.00039 0.00102 -2.18674 D6 -0.11909 -0.00005 0.00081 -0.00059 0.00022 -0.11887 D7 1.99904 0.00003 0.00090 0.00069 0.00159 2.00063 D8 0.97150 0.00003 0.00095 0.00106 0.00201 0.97351 D9 3.04017 -0.00004 0.00113 0.00008 0.00121 3.04138 D10 -1.12488 0.00005 0.00122 0.00136 0.00258 -1.12231 D11 1.01702 -0.00002 -0.00029 -0.00045 -0.00074 1.01628 D12 -1.02773 -0.00006 -0.00007 -0.00115 -0.00122 -1.02896 D13 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -1.09684 0.00004 -0.00022 0.00070 0.00048 -1.09636 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02773 0.00006 0.00007 0.00116 0.00123 1.02896 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09684 -0.00004 0.00022 -0.00071 -0.00048 1.09636 D19 -1.01703 0.00002 0.00030 0.00046 0.00075 -1.01627 D20 1.12487 -0.00005 -0.00121 -0.00136 -0.00256 1.12231 D21 -1.99902 -0.00003 -0.00090 -0.00072 -0.00161 -2.00063 D22 -3.04019 0.00004 -0.00112 -0.00007 -0.00119 -3.04138 D23 0.11910 0.00005 -0.00081 0.00057 -0.00023 0.11886 D24 -0.97152 -0.00003 -0.00094 -0.00105 -0.00199 -0.97351 D25 2.18777 -0.00002 -0.00063 -0.00041 -0.00104 2.18673 D26 -0.01704 -0.00009 -0.00080 -0.00227 -0.00307 -0.02011 D27 3.12639 -0.00002 -0.00049 -0.00023 -0.00072 3.12568 D28 -3.14025 -0.00008 -0.00047 -0.00161 -0.00208 3.14085 D29 0.00318 0.00000 -0.00016 0.00044 0.00027 0.00346 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004618 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-1.294421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796330 0.209653 -1.255327 2 1 0 -3.378395 -0.036377 -2.214335 3 1 0 -4.866707 0.271474 -1.204491 4 6 0 -3.037426 0.418958 -0.200543 5 1 0 -3.493108 0.662847 0.744269 6 6 0 -1.529446 0.368633 -0.200981 7 1 0 -1.181572 -0.328374 0.554977 8 1 0 -1.170585 0.018807 -1.163015 9 6 0 -0.917236 1.763525 0.101999 10 1 0 -1.276097 2.113350 1.064033 11 1 0 -1.265112 2.460533 -0.653957 12 6 0 0.590745 1.713197 0.101559 13 1 0 1.046427 1.469311 -0.843253 14 6 0 1.349653 1.922504 1.156337 15 1 0 0.931722 2.168532 2.115347 16 1 0 2.420029 1.860671 1.105498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824727 0.000000 4 C 1.316174 2.092593 2.091873 0.000000 5 H 2.072610 3.042270 2.416115 1.076939 0.000000 6 C 2.505132 2.763375 3.486228 1.508820 2.199097 7 H 3.225467 3.546884 4.127441 2.138577 2.522212 8 H 2.634290 2.445965 3.704981 2.138123 3.073538 9 C 3.542039 3.829145 4.419441 2.528755 2.873868 10 H 3.918555 4.448447 4.629383 2.751799 2.668585 11 H 3.440229 3.624266 4.250477 2.741297 3.186013 12 C 4.831999 4.917159 5.793800 3.863929 4.265462 13 H 5.020841 4.870936 6.044044 4.265463 4.876268 14 C 5.935582 6.128057 6.851463 4.832002 5.020843 15 H 6.128061 6.494989 6.945641 4.917163 4.870940 16 H 6.851459 6.945633 7.807569 5.793799 6.044043 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084744 1.752756 0.000000 9 C 1.553165 2.156642 2.169905 0.000000 10 H 2.169904 2.496015 3.059083 1.084744 0.000000 11 H 2.156642 3.040807 2.496018 1.085499 1.752755 12 C 2.528753 2.741297 2.751797 1.508821 2.138125 13 H 2.873870 3.186016 2.668586 2.199099 3.073539 14 C 3.542039 3.440231 3.918553 2.505133 2.634294 15 H 3.829146 3.624266 4.448445 2.763376 2.445970 16 H 4.419437 4.250473 4.629377 3.486228 3.704985 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 H 2.522215 1.076939 0.000000 14 C 3.225468 1.316172 2.072605 0.000000 15 H 3.546885 2.092591 3.042265 1.074661 0.000000 16 H 4.127443 2.091871 2.416108 1.073365 1.824727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956059 -0.219068 0.146645 2 1 0 2.974820 -1.293546 0.152965 3 1 0 3.872663 0.274344 0.408360 4 6 0 1.870160 0.454283 -0.169166 5 1 0 1.890309 1.531025 -0.164909 6 6 0 0.543919 -0.169449 -0.527748 7 1 0 0.209853 0.198851 -1.492664 8 1 0 0.649302 -1.246389 -0.603666 9 6 0 -0.543919 0.169453 0.527749 10 1 0 -0.649302 1.246393 0.603665 11 1 0 -0.209852 -0.198844 1.492666 12 6 0 -1.870159 -0.454281 0.169165 13 1 0 -1.890309 -1.531023 0.164911 14 6 0 -2.956060 0.219063 -0.146644 15 1 0 -2.974824 1.293541 -0.152967 16 1 0 -3.872659 -0.274353 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8984456 1.3639985 1.3468003 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 213.0955750505 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001700 0.000018 -0.000034 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535167 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.000000270 -0.000069109 0.000054088 2 1 -0.000001517 0.000037626 -0.000001519 3 1 -0.000010171 0.000005230 -0.000012584 4 6 -0.000033730 0.000058959 -0.000081796 5 1 0.000008210 -0.000003373 -0.000002692 6 6 0.000038299 0.000103621 0.000084818 7 1 0.000037490 -0.000037292 0.000003841 8 1 0.000003886 -0.000004204 0.000003907 9 6 -0.000038033 -0.000104321 -0.000084844 10 1 -0.000003762 0.000004427 -0.000003582 11 1 -0.000037249 0.000037419 -0.000004034 12 6 0.000032598 -0.000058060 0.000078776 13 1 -0.000008818 0.000002811 0.000002377 14 6 0.000000906 0.000068059 -0.000051053 15 1 0.000001651 -0.000037292 0.000001827 16 1 0.000009970 -0.000004501 0.000012469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104321 RMS 0.000042101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108351 RMS 0.000021421 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 4 5 6 7 DE= -1.00D-06 DEPred=-1.29D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-03 DXNew= 2.4000D+00 2.5417D-02 Trust test= 7.74D-01 RLast= 8.47D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01864 Eigenvalues --- 0.02681 0.02681 0.02965 0.04091 0.04128 Eigenvalues --- 0.04642 0.05371 0.05536 0.08346 0.08959 Eigenvalues --- 0.12620 0.12978 0.14836 0.15916 0.15998 Eigenvalues --- 0.16000 0.16000 0.16083 0.20744 0.21956 Eigenvalues --- 0.22001 0.22561 0.26769 0.28520 0.28643 Eigenvalues --- 0.37019 0.37196 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37304 0.37711 Eigenvalues --- 0.53933 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.72325492D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85513 0.16269 -0.00703 -0.00911 -0.00167 Iteration 1 RMS(Cart)= 0.00023283 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R3 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R4 2.03512 -0.00001 -0.00001 -0.00001 -0.00001 2.03511 R5 2.85126 0.00004 0.00009 -0.00002 0.00007 2.85132 R6 2.05130 0.00004 0.00002 0.00007 0.00009 2.05139 R7 2.04987 0.00000 -0.00004 0.00005 0.00002 2.04989 R8 2.93506 -0.00011 0.00012 -0.00054 -0.00042 2.93463 R9 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R10 2.05130 0.00004 0.00002 0.00007 0.00009 2.05139 R11 2.85126 0.00004 0.00009 -0.00002 0.00006 2.85132 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48720 -0.00002 0.00003 -0.00010 -0.00006 2.48714 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 2.03004 -0.00001 0.00003 -0.00004 -0.00001 2.03003 A2 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A3 2.12690 0.00002 -0.00001 0.00006 0.00006 2.12695 A4 2.08877 -0.00001 -0.00005 0.00004 -0.00001 2.08876 A5 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A6 2.01606 -0.00002 0.00001 -0.00011 -0.00010 2.01596 A7 1.91932 0.00002 0.00011 0.00003 0.00014 1.91946 A8 1.91947 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A9 1.94329 -0.00001 0.00005 -0.00003 0.00002 1.94331 A10 1.88025 -0.00001 0.00005 -0.00023 -0.00019 1.88006 A11 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A12 1.90947 0.00000 -0.00016 0.00016 0.00000 1.90947 A13 1.90947 0.00000 -0.00016 0.00016 0.00000 1.90947 A14 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A15 1.94329 -0.00001 0.00005 -0.00003 0.00002 1.94331 A16 1.88025 -0.00001 0.00005 -0.00023 -0.00019 1.88006 A17 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A18 1.91932 0.00002 0.00011 0.00002 0.00013 1.91946 A19 2.01607 -0.00002 0.00001 -0.00011 -0.00010 2.01596 A20 2.17821 0.00003 0.00005 0.00006 0.00012 2.17832 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A23 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A24 2.03004 -0.00001 0.00003 -0.00004 -0.00001 2.03003 D1 -3.14086 -0.00003 -0.00037 -0.00013 -0.00050 -3.14136 D2 0.02012 -0.00004 -0.00067 -0.00044 -0.00111 0.01901 D3 -0.00347 0.00001 0.00002 0.00055 0.00057 -0.00291 D4 -3.12569 0.00000 -0.00028 0.00025 -0.00004 -3.12572 D5 -2.18674 0.00001 0.00055 0.00037 0.00092 -2.18582 D6 -0.11887 0.00001 0.00063 0.00008 0.00071 -0.11816 D7 2.00063 0.00000 0.00041 0.00024 0.00065 2.00128 D8 0.97351 0.00000 0.00026 0.00008 0.00033 0.97385 D9 3.04138 0.00000 0.00034 -0.00022 0.00012 3.04150 D10 -1.12231 -0.00001 0.00013 -0.00006 0.00007 -1.12224 D11 1.01628 0.00001 0.00016 -0.00004 0.00012 1.01640 D12 -1.02896 0.00002 0.00018 0.00008 0.00027 -1.02869 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.09636 -0.00001 -0.00002 -0.00013 -0.00015 -1.09651 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02896 -0.00002 -0.00019 -0.00009 -0.00027 1.02869 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09636 0.00001 0.00002 0.00013 0.00015 1.09651 D19 -1.01627 -0.00001 -0.00017 0.00004 -0.00012 -1.01640 D20 1.12231 0.00001 -0.00013 0.00006 -0.00007 1.12224 D21 -2.00063 0.00000 -0.00041 -0.00024 -0.00065 -2.00128 D22 -3.04138 0.00000 -0.00034 0.00022 -0.00012 -3.04150 D23 0.11886 -0.00001 -0.00063 -0.00007 -0.00070 0.11816 D24 -0.97351 0.00000 -0.00026 -0.00008 -0.00034 -0.97385 D25 2.18673 -0.00001 -0.00054 -0.00037 -0.00091 2.18582 D26 -0.02011 0.00004 0.00066 0.00044 0.00110 -0.01901 D27 3.12568 0.00000 0.00029 -0.00024 0.00005 3.12573 D28 3.14085 0.00003 0.00037 0.00013 0.00050 3.14135 D29 0.00346 -0.00001 -0.00001 -0.00054 -0.00055 0.00291 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.271898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0847 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3125 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8248 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6776 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5119 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9689 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9778 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3423 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3308 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4046 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4045 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3308 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3421 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9779 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9691 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5121 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8021 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6773 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8248 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8622 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3126 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9578 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1527 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1991 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0886 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2908 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.8108 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6276 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7782 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2583 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3033 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2284 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9549 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8165 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0002 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9551 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9999 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8168 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2282 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3036 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6278 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2582 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.8104 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.778 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2906 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1523 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.088 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9577 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796330 0.209653 -1.255327 2 1 0 -3.378395 -0.036377 -2.214335 3 1 0 -4.866707 0.271474 -1.204491 4 6 0 -3.037426 0.418958 -0.200543 5 1 0 -3.493108 0.662847 0.744269 6 6 0 -1.529446 0.368633 -0.200981 7 1 0 -1.181572 -0.328374 0.554977 8 1 0 -1.170585 0.018807 -1.163015 9 6 0 -0.917236 1.763525 0.101999 10 1 0 -1.276097 2.113350 1.064033 11 1 0 -1.265112 2.460533 -0.653957 12 6 0 0.590745 1.713197 0.101559 13 1 0 1.046427 1.469311 -0.843253 14 6 0 1.349653 1.922504 1.156337 15 1 0 0.931722 2.168532 2.115347 16 1 0 2.420029 1.860671 1.105498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824727 0.000000 4 C 1.316174 2.092593 2.091873 0.000000 5 H 2.072610 3.042270 2.416115 1.076939 0.000000 6 C 2.505132 2.763375 3.486228 1.508820 2.199097 7 H 3.225467 3.546884 4.127441 2.138577 2.522212 8 H 2.634290 2.445965 3.704981 2.138123 3.073538 9 C 3.542039 3.829145 4.419441 2.528755 2.873868 10 H 3.918555 4.448447 4.629383 2.751799 2.668585 11 H 3.440229 3.624266 4.250477 2.741297 3.186013 12 C 4.831999 4.917159 5.793800 3.863929 4.265462 13 H 5.020841 4.870936 6.044044 4.265463 4.876268 14 C 5.935582 6.128057 6.851463 4.832002 5.020843 15 H 6.128061 6.494989 6.945641 4.917163 4.870940 16 H 6.851459 6.945633 7.807569 5.793799 6.044043 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084744 1.752756 0.000000 9 C 1.553165 2.156642 2.169905 0.000000 10 H 2.169904 2.496015 3.059083 1.084744 0.000000 11 H 2.156642 3.040807 2.496018 1.085499 1.752755 12 C 2.528753 2.741297 2.751797 1.508821 2.138125 13 H 2.873870 3.186016 2.668586 2.199099 3.073539 14 C 3.542039 3.440231 3.918553 2.505133 2.634294 15 H 3.829146 3.624266 4.448445 2.763376 2.445970 16 H 4.419437 4.250473 4.629377 3.486228 3.704985 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 H 2.522215 1.076939 0.000000 14 C 3.225468 1.316172 2.072605 0.000000 15 H 3.546885 2.092591 3.042265 1.074661 0.000000 16 H 4.127443 2.091871 2.416108 1.073365 1.824727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956059 -0.219068 0.146645 2 1 0 2.974820 -1.293546 0.152965 3 1 0 3.872663 0.274344 0.408360 4 6 0 1.870160 0.454283 -0.169166 5 1 0 1.890309 1.531025 -0.164909 6 6 0 0.543919 -0.169449 -0.527748 7 1 0 0.209853 0.198851 -1.492664 8 1 0 0.649302 -1.246389 -0.603666 9 6 0 -0.543919 0.169453 0.527749 10 1 0 -0.649302 1.246393 0.603665 11 1 0 -0.209852 -0.198844 1.492666 12 6 0 -1.870159 -0.454281 0.169165 13 1 0 -1.890309 -1.531023 0.164911 14 6 0 -2.956060 0.219063 -0.146644 15 1 0 -2.974824 1.293541 -0.152967 16 1 0 -3.872659 -0.274353 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8984456 1.3639985 1.3468003 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63806 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92870 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11892 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39496 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98569 2.16370 2.22783 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195599 0.399803 0.396011 0.544540 -0.040977 -0.080131 2 H 0.399803 0.469523 -0.021665 -0.054800 0.002309 -0.001949 3 H 0.396011 -0.021665 0.466158 -0.051146 -0.002115 0.002629 4 C 0.544540 -0.054800 -0.051146 5.268920 0.398249 0.273797 5 H -0.040977 0.002309 -0.002115 0.398249 0.459279 -0.040139 6 C -0.080131 -0.001949 0.002629 0.273797 -0.040139 5.462853 7 H 0.000955 0.000058 -0.000059 -0.045537 -0.000554 0.382627 8 H 0.001782 0.002262 0.000055 -0.049618 0.002210 0.391661 9 C 0.000757 0.000056 -0.000070 -0.082155 -0.000138 0.234722 10 H 0.000182 0.000003 0.000000 -0.000101 0.001402 -0.043475 11 H 0.000921 0.000062 -0.000010 0.000962 0.000209 -0.049128 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082155 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000757 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000955 0.001782 0.000757 0.000182 0.000921 -0.000055 2 H 0.000058 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045537 -0.049618 -0.082155 -0.000101 0.000962 0.004458 5 H -0.000554 0.002210 -0.000138 0.001402 0.000209 -0.000032 6 C 0.382627 0.391661 0.234722 -0.043475 -0.049128 -0.082155 7 H 0.501005 -0.022558 -0.049128 -0.001042 0.003368 0.000962 8 H -0.022558 0.499208 -0.043474 0.002810 -0.001042 -0.000101 9 C -0.049128 -0.043474 5.462851 0.391661 0.382627 0.273797 10 H -0.001042 0.002810 0.391661 0.499208 -0.022558 -0.049618 11 H 0.003368 -0.001042 0.382627 -0.022558 0.501004 -0.045537 12 C 0.000962 -0.000101 0.273797 -0.049618 -0.045537 5.268920 13 H 0.000209 0.001402 -0.040138 0.002210 -0.000554 0.398250 14 C 0.000921 0.000182 -0.080130 0.001782 0.000955 0.544540 15 H 0.000062 0.000003 -0.001949 0.002262 0.000058 -0.054800 16 H -0.000010 0.000000 0.002629 0.000055 -0.000059 -0.051147 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000757 0.000056 -0.000070 7 H 0.000209 0.000921 0.000062 -0.000010 8 H 0.001402 0.000182 0.000003 0.000000 9 C -0.040138 -0.080130 -0.001949 0.002629 10 H 0.002210 0.001782 0.002262 0.000055 11 H -0.000554 0.000955 0.000058 -0.000059 12 C 0.398250 0.544540 -0.054800 -0.051147 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195599 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466158 Mulliken charges: 1 1 C -0.419390 2 H 0.204340 3 H 0.210212 4 C -0.207481 5 H 0.220296 6 C -0.451917 7 H 0.228722 8 H 0.215218 9 C -0.451917 10 H 0.215218 11 H 0.228722 12 C -0.207481 13 H 0.220296 14 C -0.419390 15 H 0.204339 16 H 0.210212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004838 4 C 0.012814 6 C -0.007976 9 C -0.007976 12 C 0.012815 14 C -0.004838 Electronic spatial extent (au): = 910.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9009 YY= -36.1926 ZZ= -42.0935 XY= -0.0384 XZ= 1.6264 YZ= -0.2348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1614 YY= 2.8697 ZZ= -3.0312 XY= -0.0384 XZ= 1.6264 YZ= -0.2348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2269 ZZZZ= -87.8636 XXXY= 3.8773 XXXZ= 36.2298 YYYX= -1.7139 YYYZ= -0.1125 ZZZX= 1.0239 ZZZY= -1.3293 XXYY= -183.1782 XXZZ= -217.8666 YYZZ= -33.4109 XXYZ= 1.2663 YYXZ= 0.6125 ZZXY= -0.2016 N-N= 2.130955750505D+02 E-N=-9.643661299299D+02 KE= 2.312827424963D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|21-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Anti 2|| 0,1|C,-3.7963304274,0.2096530407,-1.2553273041|H,-3.3783954041,-0.0363 767565,-2.2143348525|H,-4.8667071574,0.2714738157,-1.2044908172|C,-3.0 374264628,0.4189580777,-0.2005430435|H,-3.4931078095,0.6628472609,0.74 42687907|C,-1.5294459875,0.3686333387,-0.2009810906|H,-1.181571702,-0. 3283744381,0.5549769893|H,-1.1705847347,0.0188066366,-1.1630150739|C,- 0.9172359663,1.7635251746,0.1019987926|H,-1.2760967577,2.1133495146,1. 0640333537|H,-1.2651123293,2.4605334134,-0.6539574867|C,0.5907450119,1 .7131970661,0.1015590788|H,1.0464269772,1.4693114446,-0.8432533116|C,1 .3496532284,1.922503734,1.1563371241|H,0.9317221892,2.1685316469,2.115 3465699|H,2.420029432,1.8606708701,1.1054983509||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6925352|RMSD=6.333e-009|RMSF=4.210e-005|Dipole=- 0.0000004,-0.0000029,0.0000011|Quadrupole=0.745658,-2.5609234,1.815265 4,-0.5694441,-0.4195131,0.7817158|PG=C01 [X(C6H10)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:05:45 2016.