Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5292. 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 19-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- Anti2_ci_ --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87328 0.62974 -0.22071 H 2.02791 1.66678 -0.43408 C 2.86755 -0.10284 0.33724 H 2.71292 -1.13989 0.55062 H 3.80721 0.35579 0.5644 C 0.52087 -0.03035 -0.54764 H 0.0801 0.45844 -1.39127 H 0.67445 -1.06462 -0.77476 C -0.41819 0.09466 0.6665 H 0.02258 -0.39412 1.51013 H -0.57177 1.12894 0.89362 C -1.7706 -0.56542 0.33957 H -1.92522 -1.60247 0.55295 C -2.76487 0.16716 -0.21838 H -2.61024 1.2042 -0.43176 H -3.70453 -0.29147 -0.44553 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 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) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 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 1.873277 0.629740 -0.220706 2 1 0 2.027906 1.666784 -0.434083 3 6 0 2.867551 -0.102843 0.337244 4 1 0 2.712922 -1.139887 0.550621 5 1 0 3.807209 0.355788 0.564398 6 6 0 0.520872 -0.030347 -0.547638 7 1 0 0.080101 0.458442 -1.391266 8 1 0 0.674449 -1.064625 -0.774756 9 6 0 -0.418190 0.094664 0.666501 10 1 0 0.022581 -0.394125 1.510129 11 1 0 -0.571767 1.128942 0.893619 12 6 0 -1.770596 -0.565423 0.339569 13 1 0 -1.925224 -1.602467 0.552946 14 6 0 -2.764869 0.167161 -0.218381 15 1 0 -2.610240 1.204205 -0.431758 16 1 0 -3.704527 -0.291471 -0.445535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.483995 3.327561 3.641061 4.210284 8 H 2.148263 3.067328 2.640315 2.432624 3.691218 9 C 2.514809 3.109057 3.308098 3.367701 4.234691 10 H 2.732978 3.471114 3.091012 2.952076 3.972428 11 H 2.732978 2.968226 3.695370 4.006797 4.458877 12 C 3.875582 4.473243 4.661157 4.525095 5.657834 13 H 4.473243 5.223932 5.026538 4.661157 6.057696 14 C 4.661157 5.026538 5.666196 5.683831 6.621218 15 H 4.525095 4.661157 5.683831 5.898804 6.549488 16 H 5.657834 6.057697 6.621219 6.549488 7.606911 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 3.471114 2.968226 2.272510 2.483995 14 C 3.308098 3.091012 3.695370 2.509019 3.327561 15 H 3.367701 2.952076 4.006797 2.691159 3.641061 16 H 4.234691 3.972429 4.458878 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821936 0.597582 -0.280138 2 1 0 1.976565 1.634626 -0.493515 3 6 0 2.816210 -0.135002 0.277813 4 1 0 2.661581 -1.172046 0.491189 5 1 0 3.755868 0.323630 0.504967 6 6 0 0.469531 -0.062505 -0.607070 7 1 0 0.028760 0.426283 -1.450697 8 1 0 0.623108 -1.096784 -0.834187 9 6 0 -0.469531 0.062505 0.607070 10 1 0 -0.028760 -0.426283 1.450697 11 1 0 -0.623108 1.096784 0.834187 12 6 0 -1.821936 -0.597582 0.280138 13 1 0 -1.976565 -1.634626 0.493515 14 6 0 -2.816210 0.135002 -0.277813 15 1 0 -2.661581 1.172046 -0.491189 16 1 0 -3.755868 -0.323630 -0.504967 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781212 1.4814250 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816341312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.682792775 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308908 0.399712 0.525242 -0.054357 -0.050236 0.272702 2 H 0.399712 0.444470 -0.039499 0.001980 -0.001311 -0.030732 3 C 0.525242 -0.039499 5.224010 0.400323 0.394136 -0.089784 4 H -0.054357 0.001980 0.400323 0.464663 -0.018968 -0.001955 5 H -0.050236 -0.001311 0.394136 -0.018968 0.463025 0.002482 6 C 0.272702 -0.030732 -0.089784 -0.001955 0.002482 5.464798 7 H -0.041896 -0.001198 0.002573 0.000056 -0.000052 0.385362 8 H -0.044343 0.001585 -0.000156 0.001547 0.000046 0.393246 9 C -0.089980 0.001006 0.000046 0.000287 -0.000052 0.228475 10 H -0.000584 0.000094 0.002371 0.000379 -0.000016 -0.045927 11 H 0.000097 0.000419 0.000362 0.000008 -0.000002 -0.045782 12 C 0.005603 -0.000038 -0.000057 -0.000009 0.000001 -0.089980 13 H -0.000038 0.000000 0.000002 0.000000 0.000000 0.001006 14 C -0.000057 0.000002 -0.000001 0.000000 0.000000 0.000046 15 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000287 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.041896 -0.044343 -0.089980 -0.000584 0.000097 0.005603 2 H -0.001198 0.001585 0.001006 0.000094 0.000419 -0.000038 3 C 0.002573 -0.000156 0.000046 0.002371 0.000362 -0.000057 4 H 0.000056 0.001547 0.000287 0.000379 0.000008 -0.000009 5 H -0.000052 0.000046 -0.000052 -0.000016 -0.000002 0.000001 6 C 0.385362 0.393246 0.228475 -0.045927 -0.045782 -0.089980 7 H 0.490856 -0.021018 -0.045927 0.003177 -0.000956 -0.000584 8 H -0.021018 0.484753 -0.045782 -0.000956 0.002953 0.000097 9 C -0.045927 -0.045782 5.464798 0.385362 0.393246 0.272702 10 H 0.003177 -0.000956 0.385362 0.490856 -0.021018 -0.041896 11 H -0.000956 0.002953 0.393246 -0.021018 0.484753 -0.044343 12 C -0.000584 0.000097 0.272702 -0.041896 -0.044343 5.308908 13 H 0.000094 0.000419 -0.030732 -0.001198 0.001585 0.399712 14 C 0.002371 0.000362 -0.089784 0.002573 -0.000156 0.525242 15 H 0.000379 0.000008 -0.001955 0.000056 0.001547 -0.054357 16 H -0.000016 -0.000002 0.002482 -0.000052 0.000046 -0.050236 13 14 15 16 1 C -0.000038 -0.000057 -0.000009 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.001006 0.000046 0.000287 -0.000052 7 H 0.000094 0.002371 0.000379 -0.000016 8 H 0.000419 0.000362 0.000008 -0.000002 9 C -0.030732 -0.089784 -0.001955 0.002482 10 H -0.001198 0.002573 0.000056 -0.000052 11 H 0.001585 -0.000156 0.001547 0.000046 12 C 0.399712 0.525242 -0.054357 -0.050236 13 H 0.444470 -0.039499 0.001980 -0.001311 14 C -0.039499 5.224010 0.400323 0.394136 15 H 0.001980 0.400323 0.464663 -0.018968 16 H -0.001311 0.394136 -0.018968 0.463025 Mulliken charges: 1 1 C -0.230766 2 H 0.223511 3 C -0.419567 4 H 0.206047 5 H 0.210947 6 C -0.444192 7 H 0.226779 8 H 0.227241 9 C -0.444192 10 H 0.226779 11 H 0.227241 12 C -0.230766 13 H 0.223511 14 C -0.419567 15 H 0.206047 16 H 0.210947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007255 3 C -0.002573 6 C 0.009828 9 C 0.009828 12 C -0.007255 14 C -0.002573 Electronic spatial extent (au): = 864.3496 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= -39.5819 YY= -36.0467 ZZ= -41.6970 XY= 0.6335 XZ= 1.7280 YZ= -1.6137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4734 YY= 3.0618 ZZ= -2.5884 XY= 0.6335 XZ= 1.7280 YZ= -1.6137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.2526 YYYY= -97.1628 ZZZZ= -108.1393 XXXY= -5.9655 XXXZ= 29.1672 YYYX= -21.1776 YYYZ= 5.6033 ZZZX= -7.4004 ZZZY= 7.1825 XXYY= -171.0532 XXZZ= -201.5759 YYZZ= -35.0782 XXYZ= -2.5364 YYXZ= -3.6792 ZZXY= -9.5494 N-N= 2.138816341312D+02 E-N=-9.658678901624D+02 KE= 2.311264549758D+02 Symmetry AG KE= 1.170932928527D+02 Symmetry AU KE= 1.140331621231D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.026604425 -0.045492783 0.015051638 2 1 -0.003137913 0.003176169 -0.000739051 3 6 -0.035160486 0.035624815 -0.021973942 4 1 0.004398314 -0.002912273 0.001082350 5 1 0.003314294 -0.003639395 0.003397356 6 6 0.020501766 0.019327193 0.013113160 7 1 -0.005927808 0.001603065 -0.007727243 8 1 0.001293202 -0.008367452 -0.003881093 9 6 -0.020501766 -0.019327193 -0.013113160 10 1 0.005927808 -0.001603065 0.007727243 11 1 -0.001293202 0.008367452 0.003881093 12 6 -0.026604425 0.045492783 -0.015051638 13 1 0.003137913 -0.003176169 0.000739051 14 6 0.035160486 -0.035624815 0.021973942 15 1 -0.004398314 0.002912273 -0.001082350 16 1 -0.003314294 0.003639395 -0.003397356 ------------------------------------------------------------------- Cartesian Forces: Max 0.045492783 RMS 0.017353456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056466 RMS 0.008787302 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722836D-02 EMin= 2.36823925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634175 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 ClnCor: largest displacement from symmetrization is 9.76D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R2 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R3 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R4 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R5 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R6 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R7 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R8 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R9 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R10 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R11 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R15 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 A1 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A2 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A3 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A4 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A5 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A6 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A7 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A8 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A11 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A12 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A13 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A14 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A15 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A16 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A17 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A18 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A19 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A20 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A23 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 D2 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D3 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D4 -3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026 D5 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D6 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D7 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D8 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D9 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D10 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D11 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D12 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D16 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D17 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D20 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D21 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D22 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D23 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D24 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D25 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D26 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D27 3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D28 -3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D29 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.168056 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899271 0.578866 -0.210123 2 1 0 2.017389 1.628474 -0.403566 3 6 0 2.893296 -0.096813 0.320875 4 1 0 2.801854 -1.148187 0.516353 5 1 0 3.821394 0.378978 0.572359 6 6 0 0.547289 -0.041460 -0.534987 7 1 0 0.112815 0.443810 -1.399853 8 1 0 0.687866 -1.088883 -0.769276 9 6 0 -0.444608 0.105778 0.653850 10 1 0 -0.010133 -0.379493 1.518716 11 1 0 -0.585184 1.153200 0.888139 12 6 0 -1.796589 -0.514549 0.328986 13 1 0 -1.914707 -1.564156 0.522429 14 6 0 -2.790614 0.161130 -0.202012 15 1 0 -2.699172 1.212504 -0.397490 16 1 0 -3.718712 -0.314660 -0.453496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073801 0.000000 3 C 1.313996 2.066069 0.000000 4 H 2.079696 3.028445 1.073294 0.000000 5 H 2.084896 2.401687 1.072841 1.837071 0.000000 6 C 1.522562 2.228709 2.497861 2.722722 3.481773 7 H 2.150610 2.454266 3.314250 3.665682 4.200878 8 H 2.135777 3.047196 2.652651 2.474935 3.711280 9 C 2.542445 3.081908 3.360582 3.482936 4.275517 10 H 2.748302 3.440631 3.153511 3.082676 4.018889 11 H 2.776429 2.944108 3.739538 4.111767 4.485205 12 C 3.891732 4.435720 4.708459 4.645673 5.693800 13 H 4.435720 5.148955 5.030966 4.734872 6.056494 14 C 4.708459 5.030966 5.713736 5.788441 6.660762 15 H 4.645673 4.734872 5.788441 6.055514 6.644784 16 H 5.693800 6.056494 6.660762 6.644784 7.641120 6 7 8 9 10 6 C 0.000000 7 H 1.082705 0.000000 8 H 1.082473 1.754269 0.000000 9 C 1.555272 2.154688 2.176005 0.000000 10 H 2.154688 3.034962 2.495064 1.082705 0.000000 11 H 2.176005 2.495064 3.065064 1.082473 1.754269 12 C 2.542445 2.748302 2.776429 1.522562 2.150610 13 H 3.081908 3.440631 2.944108 2.228709 2.454266 14 C 3.360582 3.153511 3.739538 2.497861 3.314250 15 H 3.482936 3.082676 4.111767 2.722722 3.665682 16 H 4.275517 4.018889 4.485205 3.481773 4.200878 11 12 13 14 15 11 H 0.000000 12 C 2.135777 0.000000 13 H 3.047196 1.073801 0.000000 14 C 2.652651 1.313996 2.066069 0.000000 15 H 2.474935 2.079696 3.028445 1.073294 0.000000 16 H 3.711280 2.084896 2.401687 1.072841 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847930 0.546707 -0.269555 2 1 0 1.966048 1.596315 -0.462997 3 6 0 2.841955 -0.128971 0.261443 4 1 0 2.750513 -1.180345 0.456922 5 1 0 3.770053 0.346819 0.512927 6 6 0 0.495949 -0.073619 -0.594418 7 1 0 0.061474 0.411651 -1.459285 8 1 0 0.636525 -1.121042 -0.828708 9 6 0 -0.495949 0.073619 0.594418 10 1 0 -0.061474 -0.411651 1.459285 11 1 0 -0.636525 1.121042 0.828708 12 6 0 -1.847930 -0.546707 0.269555 13 1 0 -1.966048 -1.596315 0.462997 14 6 0 -2.841955 0.128971 -0.261443 15 1 0 -2.750513 1.180345 -0.456922 16 1 0 -3.770053 -0.346819 -0.512927 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933537 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884153231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002858 -0.000029 0.002258 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.690191657 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006526752 -0.002239156 -0.000279852 2 1 -0.002055833 0.001820761 0.000047048 3 6 0.000774076 0.000907109 -0.000664471 4 1 0.002608763 -0.001222608 0.001293040 5 1 0.001147872 -0.002061398 0.000495692 6 6 0.004952825 0.005132855 0.001120439 7 1 -0.000052866 -0.000957941 -0.001290535 8 1 -0.002200918 -0.001448870 0.000098541 9 6 -0.004952825 -0.005132855 -0.001120439 10 1 0.000052866 0.000957941 0.001290535 11 1 0.002200918 0.001448870 -0.000098541 12 6 0.006526752 0.002239156 0.000279852 13 1 0.002055833 -0.001820761 -0.000047048 14 6 -0.000774076 -0.000907109 0.000664471 15 1 -0.002608763 0.001222608 -0.001293040 16 1 -0.001147872 0.002061398 -0.000495692 ------------------------------------------------------------------- Cartesian Forces: Max 0.006526752 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104001 RMS 0.001802285 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= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+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 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10042156D-03 EMin= 2.34382144D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375073 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R2 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R3 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R4 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R5 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R6 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R7 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R8 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R9 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R10 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R11 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R14 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R15 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 A1 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A2 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A3 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A4 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A5 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A6 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A7 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A8 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A11 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A12 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A13 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A14 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A15 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A16 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A17 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A18 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A19 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A20 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A23 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 D2 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D3 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D4 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D5 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D6 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D7 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D8 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D9 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D10 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D11 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D12 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D16 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D17 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D20 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D21 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D22 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D23 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D24 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D25 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D26 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D27 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D28 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D29 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.216866 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899929 0.554279 -0.163026 2 1 0 1.961705 1.620699 -0.295843 3 6 0 2.938418 -0.107835 0.299026 4 1 0 2.916614 -1.174729 0.432130 5 1 0 3.858234 0.383196 0.553950 6 6 0 0.569807 -0.076623 -0.508826 7 1 0 0.170814 0.358682 -1.418805 8 1 0 0.696115 -1.140641 -0.680952 9 6 0 -0.467125 0.140941 0.627689 10 1 0 -0.068132 -0.294365 1.537668 11 1 0 -0.593433 1.204959 0.799815 12 6 0 -1.797247 -0.489962 0.281889 13 1 0 -1.859023 -1.556382 0.414706 14 6 0 -2.835736 0.172153 -0.180163 15 1 0 -2.813932 1.239047 -0.313267 16 1 0 -3.755552 -0.318878 -0.435087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076433 0.000000 3 C 1.315426 2.072599 0.000000 4 H 2.092207 3.042403 1.075386 0.000000 5 H 2.092435 2.418757 1.073387 1.824450 0.000000 6 C 1.512230 2.205367 2.502782 2.756581 3.486356 7 H 2.145945 2.461914 3.290625 3.649210 4.182037 8 H 2.142468 3.061867 2.656119 2.484095 3.721029 9 C 2.529629 2.990286 3.430398 3.635783 4.332765 10 H 2.736022 3.339082 3.257049 3.302418 4.104039 11 H 2.750872 2.811056 3.801077 4.256588 4.533551 12 C 3.867492 4.349526 4.751087 4.765707 5.728951 13 H 4.349526 5.019630 5.012694 4.790895 6.038905 14 C 4.751087 5.012694 5.800764 5.939573 6.737410 15 H 4.765707 4.790895 5.939573 6.262675 6.782503 16 H 5.728951 6.038905 6.737410 6.782503 7.709789 6 7 8 9 10 6 C 0.000000 7 H 1.084780 0.000000 8 H 1.085226 1.751668 0.000000 9 C 1.553779 2.154649 2.169820 0.000000 10 H 2.154649 3.037153 2.494500 1.084780 0.000000 11 H 2.169820 2.494500 3.058994 1.085226 1.751668 12 C 2.529629 2.736022 2.750872 1.512230 2.145945 13 H 2.990286 3.339082 2.811056 2.205367 2.461914 14 C 3.430398 3.257049 3.801077 2.502782 3.290625 15 H 3.635783 3.302418 4.256588 2.756581 3.649210 16 H 4.332765 4.104039 4.533551 3.486356 4.182037 11 12 13 14 15 11 H 0.000000 12 C 2.142468 0.000000 13 H 3.061867 1.076433 0.000000 14 C 2.656119 1.315426 2.072599 0.000000 15 H 2.484095 2.092207 3.042403 1.075386 0.000000 16 H 3.721029 2.092435 2.418757 1.073387 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848588 0.522120 -0.222458 2 1 0 1.910364 1.588540 -0.355275 3 6 0 2.887077 -0.139994 0.239594 4 1 0 2.865273 -1.206888 0.372698 5 1 0 3.806893 0.351037 0.494518 6 6 0 0.518466 -0.108782 -0.568258 7 1 0 0.119473 0.326523 -1.478236 8 1 0 0.644774 -1.172800 -0.740383 9 6 0 -0.518466 0.108782 0.568258 10 1 0 -0.119473 -0.326523 1.478236 11 1 0 -0.644774 1.172800 0.740383 12 6 0 -1.848588 -0.522120 0.222458 13 1 0 -1.910364 -1.588540 0.355275 14 6 0 -2.887077 0.139994 -0.239594 15 1 0 -2.865273 1.206888 -0.372698 16 1 0 -3.806893 -0.351037 -0.494518 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802816 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222181413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000131 0.000934 0.002066 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691742973 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001697523 -0.000102317 -0.001307414 2 1 -0.000332275 0.000178797 0.001091592 3 6 0.001392887 -0.000946843 -0.000527559 4 1 -0.000125678 0.000357739 0.000173507 5 1 -0.000095465 0.000119550 0.000155854 6 6 0.000820505 -0.000584357 -0.000239803 7 1 0.000621692 -0.000239945 -0.000027145 8 1 -0.000128606 0.000319929 0.000522746 9 6 -0.000820505 0.000584357 0.000239803 10 1 -0.000621692 0.000239945 0.000027145 11 1 0.000128606 -0.000319929 -0.000522746 12 6 0.001697523 0.000102317 0.001307414 13 1 0.000332275 -0.000178797 -0.001091592 14 6 -0.001392887 0.000946843 0.000527559 15 1 0.000125678 -0.000357739 -0.000173507 16 1 0.000095465 -0.000119550 -0.000155854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697523 RMS 0.000682552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091785 RMS 0.000381389 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=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62013 RFO step: Lambda=-8.48770005D-04 EMin= 1.67936648D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832631 RMS(Int)= 0.00796057 Iteration 2 RMS(Cart)= 0.00865465 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R2 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R3 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R4 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R5 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R6 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R7 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R8 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R9 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R10 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R11 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R14 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R15 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 A1 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A2 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A3 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A4 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A5 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A6 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A7 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A8 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A11 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A12 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A13 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A14 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A15 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A16 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A17 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A18 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A19 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A20 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A23 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 D2 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D3 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D4 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D5 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D6 2.79649 0.00056 0.08593 0.13651 0.22245 3.01894 D7 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D8 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D9 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D10 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D11 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D12 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D16 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D17 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D20 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D21 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D22 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D23 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D24 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D25 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D26 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D27 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D28 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D29 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.305345 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907939 0.524945 -0.113497 2 1 0 1.907044 1.601901 -0.134262 3 6 0 2.994540 -0.119957 0.255700 4 1 0 3.033723 -1.193665 0.297456 5 1 0 3.894005 0.393384 0.538627 6 6 0 0.598006 -0.128966 -0.469636 7 1 0 0.252318 0.229070 -1.433641 8 1 0 0.720322 -1.204739 -0.544036 9 6 0 -0.495325 0.193283 0.588499 10 1 0 -0.149636 -0.164753 1.552504 11 1 0 -0.617641 1.269057 0.662899 12 6 0 -1.805257 -0.460628 0.232360 13 1 0 -1.804362 -1.537584 0.253125 14 6 0 -2.891858 0.184274 -0.136837 15 1 0 -2.931042 1.257983 -0.178593 16 1 0 -3.791323 -0.329066 -0.419764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077156 0.000000 3 C 1.316399 2.073526 0.000000 4 H 2.095208 3.044828 1.075234 0.000000 5 H 2.094525 2.421014 1.073593 1.821256 0.000000 6 C 1.506771 2.195895 2.503910 2.766718 3.486122 7 H 2.138083 2.512204 3.239672 3.571706 4.144722 8 H 2.141870 3.074647 2.643558 2.461718 3.714622 9 C 2.525564 2.877145 3.519663 3.802961 4.394171 10 H 2.735847 3.193145 3.401404 3.573176 4.206007 11 H 2.745004 2.668386 3.891403 4.419390 4.597520 12 C 3.857305 4.262584 4.811928 4.894621 5.771025 13 H 4.262584 4.876574 5.003912 4.850497 6.023416 14 C 4.811928 5.003912 5.907311 6.099167 6.822604 15 H 4.894621 4.850497 6.099167 6.466500 6.916878 16 H 5.771025 6.023416 6.822604 6.916878 7.778478 6 7 8 9 10 6 C 0.000000 7 H 1.084895 0.000000 8 H 1.085258 1.751067 0.000000 9 C 1.555270 2.156223 2.171382 0.000000 10 H 2.156223 3.038704 2.496774 1.084895 0.000000 11 H 2.171382 2.496774 3.060475 1.085258 1.751067 12 C 2.525564 2.735847 2.745004 1.506771 2.138083 13 H 2.877145 3.193145 2.668386 2.195895 2.512204 14 C 3.519663 3.401404 3.891403 2.503910 3.239672 15 H 3.802961 3.573176 4.419390 2.766718 3.571706 16 H 4.394171 4.206007 4.597520 3.486122 4.144722 11 12 13 14 15 11 H 0.000000 12 C 2.141870 0.000000 13 H 3.074647 1.077156 0.000000 14 C 2.643558 1.316399 2.073526 0.000000 15 H 2.461718 2.095208 3.044828 1.075234 0.000000 16 H 3.714622 2.094525 2.421014 1.073593 1.821256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856598 0.492787 -0.172929 2 1 0 1.855703 1.569742 -0.193693 3 6 0 2.943199 -0.152115 0.196269 4 1 0 2.982382 -1.225824 0.238025 5 1 0 3.842664 0.361225 0.479195 6 6 0 0.546666 -0.161125 -0.529067 7 1 0 0.200977 0.196911 -1.493072 8 1 0 0.668981 -1.236898 -0.603467 9 6 0 -0.546666 0.161125 0.529067 10 1 0 -0.200977 -0.196911 1.493072 11 1 0 -0.668981 1.236898 0.603467 12 6 0 -1.856598 -0.492787 0.172929 13 1 0 -1.855703 -1.569742 0.193693 14 6 0 -2.943199 0.152115 -0.196269 15 1 0 -2.982382 1.225824 -0.238025 16 1 0 -3.842664 -0.361225 -0.479195 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878117 1.3742053 1.3586210 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158404353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.54D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001404 -0.000188 0.002563 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692433377 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000630936 0.000025813 0.002272177 2 1 0.000401297 -0.000187315 -0.000399337 3 6 0.000541162 -0.000533694 0.000387526 4 1 -0.000680446 0.000311627 -0.000284203 5 1 -0.000172789 0.000554322 -0.000825365 6 6 -0.001531608 -0.000509550 -0.000804437 7 1 -0.000109713 0.000153853 -0.000397769 8 1 0.000503977 0.000434456 0.000396846 9 6 0.001531608 0.000509550 0.000804437 10 1 0.000109713 -0.000153853 0.000397769 11 1 -0.000503977 -0.000434456 -0.000396846 12 6 -0.000630936 -0.000025813 -0.002272177 13 1 -0.000401297 0.000187315 0.000399337 14 6 -0.000541162 0.000533694 -0.000387526 15 1 0.000680446 -0.000311627 0.000284203 16 1 0.000172789 -0.000554322 0.000825365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272177 RMS 0.000717373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972186 RMS 0.000424384 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= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55348727D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03528980 RMS(Int)= 0.00047687 Iteration 2 RMS(Cart)= 0.00078243 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 2.35D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R2 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R3 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R4 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R5 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R6 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R7 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R8 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R9 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R10 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R11 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R14 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R15 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 A1 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A2 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A3 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A4 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A5 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A6 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A7 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A8 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A11 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A12 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A13 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A14 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A15 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A16 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A17 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A18 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A19 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A20 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A23 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 D2 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D3 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D4 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D5 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D6 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D7 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D8 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D9 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D10 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D11 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D12 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D16 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D17 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D20 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D21 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D22 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D23 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D24 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D25 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D26 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D27 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D28 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D29 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.082324 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913734 0.519846 -0.079308 2 1 0 1.909016 1.596694 -0.092467 3 6 0 3.013646 -0.122075 0.250600 4 1 0 3.061672 -1.195595 0.262659 5 1 0 3.917278 0.396091 0.510093 6 6 0 0.609914 -0.138977 -0.453359 7 1 0 0.287616 0.198725 -1.433394 8 1 0 0.737638 -1.215087 -0.500472 9 6 0 -0.507232 0.203294 0.572222 10 1 0 -0.184934 -0.134408 1.552257 11 1 0 -0.634956 1.279405 0.619335 12 6 0 -1.811052 -0.455528 0.198171 13 1 0 -1.806334 -1.532377 0.211330 14 6 0 -2.910964 0.186392 -0.131737 15 1 0 -2.958991 1.259913 -0.143796 16 1 0 -3.814597 -0.331774 -0.391230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.315563 2.071731 0.000000 4 H 2.092234 3.041646 1.074662 0.000000 5 H 2.092104 2.416122 1.073492 1.823938 0.000000 6 C 1.507948 2.197831 2.504750 2.764100 3.486144 7 H 2.140310 2.526131 3.220246 3.537812 4.121959 8 H 2.137890 3.073225 2.634198 2.446198 3.705031 9 C 2.527008 2.867338 3.550476 3.845750 4.429144 10 H 2.737600 3.175918 3.453313 3.650977 4.265639 11 H 2.749700 2.660663 3.925863 4.462948 4.638428 12 C 3.860360 4.258520 4.836491 4.929026 5.799683 13 H 4.258520 4.866950 5.022220 4.879912 6.047147 14 C 4.836491 5.022220 5.944941 6.143112 6.861546 15 H 4.929026 4.879912 6.143112 6.514837 6.961094 16 H 5.799683 6.047147 6.861546 6.961094 7.818188 6 7 8 9 10 6 C 0.000000 7 H 1.085535 0.000000 8 H 1.084688 1.752635 0.000000 9 C 1.554663 2.157382 2.170755 0.000000 10 H 2.157382 3.041116 2.496538 1.085535 0.000000 11 H 2.170755 2.496538 3.059489 1.084688 1.752635 12 C 2.527008 2.737600 2.749700 1.507948 2.140310 13 H 2.867338 3.175918 2.660663 2.197831 2.526131 14 C 3.550476 3.453313 3.925863 2.504750 3.220246 15 H 3.845750 3.650977 4.462948 2.764100 3.537812 16 H 4.429144 4.265639 4.638428 3.486144 4.121959 11 12 13 14 15 11 H 0.000000 12 C 2.137890 0.000000 13 H 3.073225 1.076939 0.000000 14 C 2.634198 1.315563 2.071731 0.000000 15 H 2.446198 2.092234 3.041646 1.074662 0.000000 16 H 3.705031 2.092104 2.416122 1.073492 1.823938 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862393 0.487687 -0.138739 2 1 0 1.857675 1.564535 -0.151898 3 6 0 2.962305 -0.154233 0.191168 4 1 0 3.010331 -1.227754 0.203228 5 1 0 3.865938 0.363932 0.450662 6 6 0 0.558573 -0.171135 -0.512790 7 1 0 0.236275 0.166567 -1.492825 8 1 0 0.686297 -1.247246 -0.559903 9 6 0 -0.558573 0.171135 0.512790 10 1 0 -0.236275 -0.166567 1.492825 11 1 0 -0.686297 1.247246 0.559903 12 6 0 -1.862393 -0.487687 0.138739 13 1 0 -1.857675 -1.564535 0.151898 14 6 0 -2.962305 0.154233 -0.191168 15 1 0 -3.010331 1.227754 -0.203228 16 1 0 -3.865938 -0.363932 -0.450662 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434405 1.3612742 1.3434150 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734253826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001604 0.001386 0.000416 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000349527 0.000663842 -0.001919309 2 1 -0.000176640 0.000045086 0.000567527 3 6 0.000941751 -0.000573763 -0.000294356 4 1 -0.000196230 -0.000032000 0.000366835 5 1 -0.000259545 0.000104448 0.000362201 6 6 -0.000931152 0.000183310 0.001511584 7 1 0.000333511 0.000229709 -0.000002468 8 1 0.000040579 -0.000036339 0.000003406 9 6 0.000931152 -0.000183310 -0.001511584 10 1 -0.000333511 -0.000229709 0.000002468 11 1 -0.000040579 0.000036339 -0.000003406 12 6 -0.000349527 -0.000663842 0.001919309 13 1 0.000176640 -0.000045086 -0.000567527 14 6 -0.000941751 0.000573763 0.000294356 15 1 0.000196230 0.000032000 -0.000366835 16 1 0.000259545 -0.000104448 -0.000362201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919309 RMS 0.000633796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902979 RMS 0.000318849 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= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99865583D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230827 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 9.07D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R2 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R3 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R4 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R5 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R6 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R7 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R8 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R9 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R10 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R11 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R14 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R15 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 A1 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A2 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A3 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A4 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A5 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A6 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A7 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A8 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A11 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A12 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A13 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A14 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A15 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A16 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A17 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A18 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A19 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A20 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A23 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 D2 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D3 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D4 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D5 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D6 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D7 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D8 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D9 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D10 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D11 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D12 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D16 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D17 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D20 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D21 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D22 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D23 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D24 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D25 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D26 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D27 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D28 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 D29 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.029981 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914048 0.523273 -0.091622 2 1 0 1.912158 1.600104 -0.106178 3 6 0 3.009171 -0.121634 0.250907 4 1 0 3.049516 -1.195214 0.278525 5 1 0 3.911685 0.395110 0.516596 6 6 0 0.606135 -0.133867 -0.458412 7 1 0 0.277182 0.211394 -1.433572 8 1 0 0.734771 -1.209394 -0.514737 9 6 0 -0.503453 0.198184 0.577275 10 1 0 -0.174500 -0.147076 1.552435 11 1 0 -0.632089 1.273711 0.633600 12 6 0 -1.811367 -0.458956 0.210485 13 1 0 -1.809476 -1.535786 0.225041 14 6 0 -2.906490 0.185951 -0.132044 15 1 0 -2.946834 1.259531 -0.159662 16 1 0 -3.809003 -0.330793 -0.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076931 0.000000 3 C 1.316255 2.072518 0.000000 4 H 2.092724 3.042265 1.074692 0.000000 5 H 2.092106 2.416189 1.073380 1.824594 0.000000 6 C 1.508975 2.199185 2.505567 2.763991 3.486706 7 H 2.139493 2.522625 3.226786 3.549036 4.128744 8 H 2.138189 3.073505 2.634830 2.446939 3.705518 9 C 2.529312 2.875354 3.542221 3.828107 4.419944 10 H 2.741228 3.187127 3.439533 3.621563 4.250157 11 H 2.751712 2.669643 3.918191 4.447009 4.629418 12 C 3.864552 4.266689 4.832495 4.916796 5.794519 13 H 4.266689 4.877916 5.021938 4.871207 6.045250 14 C 4.832495 5.021938 5.936018 6.127821 6.852152 15 H 4.916796 4.871207 6.127821 6.494151 6.945778 16 H 5.794519 6.045250 6.852152 6.945778 7.808455 6 7 8 9 10 6 C 0.000000 7 H 1.085519 0.000000 8 H 1.084656 1.752793 0.000000 9 C 1.553735 2.157098 2.169554 0.000000 10 H 2.157098 3.041177 2.495695 1.085519 0.000000 11 H 2.169554 2.495695 3.058233 1.084656 1.752793 12 C 2.529312 2.741228 2.751712 1.508975 2.139493 13 H 2.875354 3.187127 2.669643 2.199185 2.522625 14 C 3.542221 3.439533 3.918191 2.505567 3.226786 15 H 3.828107 3.621563 4.447009 2.763991 3.549036 16 H 4.419944 4.250157 4.629418 3.486706 4.128744 11 12 13 14 15 11 H 0.000000 12 C 2.138189 0.000000 13 H 3.073505 1.076931 0.000000 14 C 2.634830 1.316255 2.072518 0.000000 15 H 2.446939 2.092724 3.042265 1.074692 0.000000 16 H 3.705518 2.092106 2.416189 1.073380 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862708 0.491114 -0.151054 2 1 0 1.860817 1.567945 -0.165610 3 6 0 2.957831 -0.153793 0.191476 4 1 0 2.998175 -1.227372 0.219093 5 1 0 3.860344 0.362951 0.457165 6 6 0 0.554794 -0.166025 -0.517844 7 1 0 0.225841 0.179235 -1.493004 8 1 0 0.683430 -1.241552 -0.574168 9 6 0 -0.554794 0.166025 0.517844 10 1 0 -0.225841 -0.179235 1.493004 11 1 0 -0.683430 1.241552 0.574168 12 6 0 -1.862708 -0.491114 0.151054 13 1 0 -1.860817 -1.567945 0.165610 14 6 0 -2.957831 0.153793 -0.191476 15 1 0 -2.998175 1.227372 -0.219093 16 1 0 -3.860344 -0.362951 -0.457165 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889951 1.3636990 1.3465956 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729204261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000326 -0.000594 -0.000201 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000077129 -0.000019446 -0.000107166 2 1 -0.000007398 0.000004542 -0.000033452 3 6 -0.000163923 -0.000021463 0.000111823 4 1 0.000008932 0.000020724 -0.000108719 5 1 -0.000023153 0.000027348 0.000001005 6 6 -0.000263332 -0.000057580 0.000437885 7 1 0.000076863 0.000024754 0.000003723 8 1 0.000067247 -0.000064338 -0.000084912 9 6 0.000263332 0.000057580 -0.000437885 10 1 -0.000076863 -0.000024754 -0.000003723 11 1 -0.000067247 0.000064338 0.000084912 12 6 -0.000077129 0.000019446 0.000107166 13 1 0.000007398 -0.000004542 0.000033452 14 6 0.000163923 0.000021463 -0.000111823 15 1 -0.000008932 -0.000020724 0.000108719 16 1 0.000023153 -0.000027348 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437885 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291072 RMS 0.000065919 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= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69035799D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122413 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 9.97D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R2 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R3 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R4 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R5 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R6 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R7 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R8 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R9 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R10 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R11 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 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 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A2 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A3 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A4 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A5 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A6 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A7 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A8 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A11 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A12 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A13 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A14 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A15 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A16 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A17 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A18 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A19 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A20 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A23 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D2 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D3 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D4 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D5 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D6 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D7 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D8 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D9 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D10 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D11 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D12 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D16 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D17 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D20 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D21 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D22 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D23 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D24 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D25 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D26 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D27 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D28 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D29 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004510 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913823 0.523004 -0.091416 2 1 0 1.911380 1.599848 -0.105413 3 6 0 3.008937 -0.121776 0.251078 4 1 0 3.050083 -1.195357 0.276138 5 1 0 3.911178 0.395279 0.517023 6 6 0 0.606188 -0.134636 -0.457682 7 1 0 0.278331 0.210145 -1.433358 8 1 0 0.735157 -1.210233 -0.513585 9 6 0 -0.503506 0.198953 0.576545 10 1 0 -0.175649 -0.145827 1.552221 11 1 0 -0.632475 1.274551 0.632448 12 6 0 -1.811141 -0.458686 0.210279 13 1 0 -1.808698 -1.535531 0.224276 14 6 0 -2.906255 0.186094 -0.132215 15 1 0 -2.947401 1.259674 -0.157275 16 1 0 -3.808496 -0.330962 -0.398160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.092593 3.042269 1.074661 0.000000 5 H 2.091875 2.416114 1.073365 1.824729 0.000000 6 C 1.508824 2.199103 2.505137 2.763375 3.486233 7 H 2.138580 2.522214 3.225478 3.546889 4.127450 8 H 2.138128 3.073543 2.634298 2.445969 3.704988 9 C 2.528766 2.873890 3.542041 3.829143 4.419448 10 H 2.741308 3.186036 3.440224 3.624258 4.250481 11 H 2.751806 2.668605 3.918553 4.448441 4.629387 12 C 3.863947 4.265488 4.832011 4.917165 5.793814 13 H 4.265488 4.876297 5.020859 4.870950 6.044064 14 C 4.832011 5.020859 5.935588 6.128060 6.851472 15 H 4.917165 4.870950 6.128060 6.494985 6.945643 16 H 5.793814 6.044064 6.851472 6.945643 7.807583 6 7 8 9 10 6 C 0.000000 7 H 1.085498 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553167 2.156642 2.169902 0.000000 10 H 2.156642 3.040805 2.496013 1.085498 0.000000 11 H 2.169902 2.496013 3.059078 1.084743 1.752754 12 C 2.528766 2.741308 2.751806 1.508824 2.138580 13 H 2.873890 3.186036 2.668605 2.199103 2.522214 14 C 3.542041 3.440224 3.918553 2.505137 3.225478 15 H 3.829143 3.624258 4.448441 2.763375 3.546889 16 H 4.419448 4.250481 4.629387 3.486233 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862482 0.490845 -0.150847 2 1 0 1.860039 1.567690 -0.164844 3 6 0 2.957596 -0.153935 0.191647 4 1 0 2.998742 -1.227515 0.216707 5 1 0 3.859837 0.363121 0.457591 6 6 0 0.554847 -0.166795 -0.517114 7 1 0 0.226990 0.177986 -1.492790 8 1 0 0.683816 -1.242392 -0.573016 9 6 0 -0.554847 0.166795 0.517114 10 1 0 -0.226990 -0.177986 1.492790 11 1 0 -0.683816 1.242392 0.573016 12 6 0 -1.862482 -0.490845 0.150847 13 1 0 -1.860039 -1.567690 0.164844 14 6 0 -2.957596 0.153935 -0.191647 15 1 0 -2.998742 1.227515 -0.216707 16 1 0 -3.859837 -0.363121 -0.457591 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639932 1.3467955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951840418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000033 0.000030 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000037292 -0.000044560 0.000092581 2 1 -0.000005830 -0.000006620 -0.000004082 3 6 0.000002423 0.000030861 -0.000086247 4 1 -0.000010759 0.000008373 0.000036564 5 1 0.000011374 -0.000005272 0.000012066 6 6 -0.000097532 0.000082226 0.000056583 7 1 -0.000021765 -0.000021382 -0.000043909 8 1 -0.000002537 0.000000258 -0.000006302 9 6 0.000097532 -0.000082226 -0.000056583 10 1 0.000021765 0.000021382 0.000043909 11 1 0.000002537 -0.000000258 0.000006302 12 6 -0.000037292 0.000044560 -0.000092581 13 1 0.000005830 0.000006620 0.000004082 14 6 -0.000002423 -0.000030861 0.000086247 15 1 0.000010759 -0.000008373 -0.000036564 16 1 -0.000011374 0.000005272 -0.000012066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097532 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109940 RMS 0.000021751 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= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99948941D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023455 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 8.63D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R2 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R3 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R4 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R5 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R6 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R7 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R8 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R9 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R10 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R11 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48721 -0.00002 0.00003 -0.00010 -0.00007 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 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A2 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A3 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A4 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A5 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A6 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A7 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A8 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A11 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A12 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A13 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A14 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A15 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A16 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A17 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A18 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A20 2.17820 0.00003 0.00005 0.00007 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 0.00002 -0.00004 -0.00001 2.03003 D1 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D2 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D3 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D4 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D5 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D6 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D7 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D8 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D9 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D10 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D11 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D12 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D16 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D17 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D20 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D21 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D22 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D23 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D24 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D25 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D26 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D27 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D28 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D29 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326924D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3162 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0747 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -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) 1.0855 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0847 -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) 119.6774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5122 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8246 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3127 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9689 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9779 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3427 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3307 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4043 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3307 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4043 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9689 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9779 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9568 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.2001 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.1545 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.0888 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 55.7775 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.2576 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.3041 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -125.2923 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.8122 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6261 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.955 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.2281 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8169 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.955 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8169 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2281 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3041 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6261 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7775 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2923 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2576 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.8122 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1545 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0888 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9568 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913823 0.523004 -0.091416 2 1 0 1.911380 1.599848 -0.105413 3 6 0 3.008937 -0.121776 0.251078 4 1 0 3.050083 -1.195357 0.276138 5 1 0 3.911178 0.395279 0.517023 6 6 0 0.606188 -0.134636 -0.457682 7 1 0 0.278331 0.210145 -1.433358 8 1 0 0.735157 -1.210233 -0.513585 9 6 0 -0.503506 0.198953 0.576545 10 1 0 -0.175649 -0.145827 1.552221 11 1 0 -0.632475 1.274551 0.632448 12 6 0 -1.811141 -0.458686 0.210279 13 1 0 -1.808698 -1.535531 0.224276 14 6 0 -2.906255 0.186094 -0.132215 15 1 0 -2.947401 1.259674 -0.157275 16 1 0 -3.808496 -0.330962 -0.398160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.092593 3.042269 1.074661 0.000000 5 H 2.091875 2.416114 1.073365 1.824729 0.000000 6 C 1.508824 2.199103 2.505137 2.763375 3.486233 7 H 2.138580 2.522214 3.225478 3.546889 4.127450 8 H 2.138128 3.073543 2.634298 2.445969 3.704988 9 C 2.528766 2.873890 3.542041 3.829143 4.419448 10 H 2.741308 3.186036 3.440224 3.624258 4.250481 11 H 2.751806 2.668605 3.918553 4.448441 4.629387 12 C 3.863947 4.265488 4.832011 4.917165 5.793814 13 H 4.265488 4.876297 5.020859 4.870950 6.044064 14 C 4.832011 5.020859 5.935588 6.128060 6.851472 15 H 4.917165 4.870950 6.128060 6.494985 6.945643 16 H 5.793814 6.044064 6.851472 6.945643 7.807583 6 7 8 9 10 6 C 0.000000 7 H 1.085498 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553167 2.156642 2.169902 0.000000 10 H 2.156642 3.040805 2.496013 1.085498 0.000000 11 H 2.169902 2.496013 3.059078 1.084743 1.752754 12 C 2.528766 2.741308 2.751806 1.508824 2.138580 13 H 2.873890 3.186036 2.668605 2.199103 2.522214 14 C 3.542041 3.440224 3.918553 2.505137 3.225478 15 H 3.829143 3.624258 4.448441 2.763375 3.546889 16 H 4.419448 4.250481 4.629387 3.486233 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862482 0.490845 -0.150847 2 1 0 1.860039 1.567690 -0.164844 3 6 0 2.957596 -0.153935 0.191647 4 1 0 2.998742 -1.227515 0.216707 5 1 0 3.859837 0.363121 0.457591 6 6 0 0.554847 -0.166795 -0.517114 7 1 0 0.226990 0.177986 -1.492790 8 1 0 0.683816 -1.242392 -0.573016 9 6 0 -0.554847 0.166795 0.517114 10 1 0 -0.226990 -0.177986 1.492790 11 1 0 -0.683816 1.242392 0.573016 12 6 0 -1.862482 -0.490845 0.150847 13 1 0 -1.860039 -1.567690 0.164844 14 6 0 -2.957596 0.153935 -0.191647 15 1 0 -2.998742 1.227515 -0.216707 16 1 0 -3.859837 -0.363121 -0.457591 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639932 1.3467955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -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 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.398249 0.544539 -0.054800 -0.051146 0.273799 2 H 0.398249 0.459279 -0.040978 0.002309 -0.002115 -0.040138 3 C 0.544539 -0.040978 5.195600 0.399803 0.396011 -0.080130 4 H -0.054800 0.002309 0.399803 0.469523 -0.021665 -0.001949 5 H -0.051146 -0.002115 0.396011 -0.021665 0.466157 0.002628 6 C 0.273799 -0.040138 -0.080130 -0.001949 0.002628 5.462846 7 H -0.045537 -0.000554 0.000956 0.000058 -0.000059 0.382627 8 H -0.049618 0.002210 0.001782 0.002262 0.000055 0.391660 9 C -0.082152 -0.000138 0.000756 0.000056 -0.000070 0.234723 10 H 0.000962 0.000209 0.000921 0.000062 -0.000010 -0.049128 11 H -0.000101 0.001402 0.000182 0.000003 0.000000 -0.043475 12 C 0.004458 -0.000032 -0.000055 -0.000001 0.000001 -0.082152 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000138 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000756 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.045537 -0.049618 -0.082152 0.000962 -0.000101 0.004458 2 H -0.000554 0.002210 -0.000138 0.000209 0.001402 -0.000032 3 C 0.000956 0.001782 0.000756 0.000921 0.000182 -0.000055 4 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 5 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 6 C 0.382627 0.391660 0.234723 -0.049128 -0.043475 -0.082152 7 H 0.501005 -0.022558 -0.049128 0.003368 -0.001042 0.000962 8 H -0.022558 0.499209 -0.043475 -0.001042 0.002810 -0.000101 9 C -0.049128 -0.043475 5.462846 0.382627 0.391660 0.273799 10 H 0.003368 -0.001042 0.382627 0.501005 -0.022558 -0.045537 11 H -0.001042 0.002810 0.391660 -0.022558 0.499209 -0.049618 12 C 0.000962 -0.000101 0.273799 -0.045537 -0.049618 5.268918 13 H 0.000209 0.001402 -0.040138 -0.000554 0.002210 0.398249 14 C 0.000921 0.000182 -0.080130 0.000956 0.001782 0.544539 15 H 0.000062 0.000003 -0.001949 0.000058 0.002262 -0.054800 16 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051146 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000138 0.000756 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 0.002628 10 H -0.000554 0.000956 0.000058 -0.000059 11 H 0.002210 0.001782 0.002262 0.000055 12 C 0.398249 0.544539 -0.054800 -0.051146 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195600 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466157 Mulliken charges: 1 1 C -0.207483 2 H 0.220296 3 C -0.419389 4 H 0.204340 5 H 0.210213 6 C -0.451916 7 H 0.228722 8 H 0.215218 9 C -0.451916 10 H 0.228722 11 H 0.215218 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.204340 16 H 0.210213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 3 C -0.004837 6 C -0.007976 9 C -0.007976 12 C 0.012812 14 C -0.004837 Electronic spatial extent (au): = 910.1983 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= -38.9453 YY= -36.2039 ZZ= -42.0377 XY= -0.0638 XZ= 1.6772 YZ= -0.3008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1170 YY= 2.8584 ZZ= -2.9754 XY= -0.0638 XZ= 1.6772 YZ= -0.3008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.8940 YYYY= -93.7897 ZZZZ= -87.9426 XXXY= -5.5001 XXXZ= 30.9665 YYYX= -11.3233 YYYZ= -0.3478 ZZZX= -6.8179 ZZZY= -1.2668 XXYY= -182.8803 XXZZ= -216.7924 YYZZ= -33.5480 XXYZ= 1.4536 YYXZ= -1.4022 ZZXY= -4.0521 N-N= 2.130951840418D+02 E-N=-9.643653166468D+02 KE= 2.312827044267D+02 Symmetry AG KE= 1.171594909514D+02 Symmetry AU KE= 1.141232134754D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|AM2912|19-Jan-2015 |0||# opt hf/3-21g geom=connectivity||Anti2_ci_||0,1|C,1.9138227651,0. 5230036516,-0.0914156944|H,1.9113796179,1.5998484209,-0.1054128367|C,3 .0089372738,-0.1217762654,0.2510781836|H,3.0500826439,-1.1953568046,0. 2761380995|H,3.9111781594,0.3952793048,0.5170229055|C,0.6061877295,-0. 1346359838,-0.457682479|H,0.2783308779,0.2101447308,-1.4333581816|H,0. 735156896,-1.2102333352,-0.5135847386|C,-0.5035058543,0.1989533168,0.5 765454829|H,-0.1756490027,-0.1458273978,1.5522211855|H,-0.6324750208,1 .2745506683,0.6324477425|C,-1.8111408899,-0.4586863185,0.2102786983|H, -1.8086977426,-1.5355310878,0.2242758406|C,-2.9062553986,0.1860935984, -0.1322151797|H,-2.9474007686,1.2596741377,-0.1572750956|H,-3.80849628 42,-0.3309619718,-0.3981599016||Version=EM64W-G09RevD.01|State=1-AG|HF =-231.6925352|RMSD=6.099e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadrupo le=0.0870022,2.1251607,-2.2121629,-0.0474272,1.2469654,-0.2236735|PG=C I [X(C6H10)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 19 17:33:08 2015.