Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6168. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.96705 0.43737 0.01081 H -1.56246 -0.55314 0.01986 H -3.03569 0.38632 0.02838 C -1.46945 1.20647 1.24875 H -0.40081 1.25752 1.23118 H -1.87404 2.19698 1.23969 C -1.92758 0.47648 2.525 H -2.83682 -0.08758 2.52155 C -1.17915 0.54851 3.65249 H -1.49746 0.04131 4.53924 H -0.26991 1.11257 3.65595 C -1.50892 1.16736 -1.26545 H -1.38098 2.22965 -1.25748 C -1.26781 0.46431 -2.39865 H -1.03106 0.97442 -3.30895 H -1.31435 -0.60456 -2.38303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 174.7468 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -5.2532 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -5.2532 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 174.7468 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 -1.967051 0.437373 0.010809 2 1 0 -1.562462 -0.553145 0.019865 3 1 0 -3.035689 0.386322 0.028378 4 6 0 -1.469452 1.206467 1.248746 5 1 0 -0.400814 1.257518 1.231177 6 1 0 -1.874041 2.196985 1.239690 7 6 0 -1.927584 0.476481 2.525005 8 1 0 -2.836824 -0.087585 2.521547 9 6 0 -1.179149 0.548506 3.652491 10 1 0 -1.497461 0.041307 4.539241 11 1 0 -0.269908 1.112571 3.655948 12 6 0 -1.508919 1.167359 -1.265449 13 1 0 -1.380975 2.229653 -1.257477 14 6 0 -1.267810 0.464308 -2.398654 15 1 0 -1.031056 0.974418 -3.308948 16 1 0 -1.314354 -0.604565 -2.383029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.845902 2.545589 2.272510 3.067328 9 C 3.727598 3.815302 4.075197 2.509019 2.640315 10 H 4.569911 4.558767 4.778395 3.490808 3.691218 11 H 4.077159 4.203142 4.619116 2.691159 2.432624 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 3.067328 2.790944 2.708485 2.845902 14 C 2.509019 2.640315 3.003658 3.727598 3.815302 15 H 3.490744 3.700924 3.937278 4.584607 4.592394 16 H 2.691116 2.416216 3.124057 4.061241 4.167060 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 3.003658 1.355200 2.105120 0.000000 10 H 3.959267 2.105120 2.425200 1.070000 0.000000 11 H 3.096368 2.105120 3.052261 1.070000 1.853294 12 C 2.732978 3.875582 4.204707 4.967682 5.912914 13 H 2.545589 4.204707 4.665845 5.193724 6.197126 14 C 4.075197 4.967682 5.193724 6.052379 6.954571 15 H 4.784915 5.923403 6.195428 6.976028 7.917216 16 H 4.613678 5.062954 5.161400 6.146165 6.954746 11 12 13 14 15 11 H 0.000000 12 C 5.075263 0.000000 13 H 5.159853 1.070000 0.000000 14 C 6.170433 1.355200 2.105120 0.000000 15 H 7.007725 2.107479 2.430348 1.070000 0.000000 16 H 6.364641 2.103938 3.050261 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609299 -0.468107 0.210112 2 1 0 -0.582715 -1.096750 -0.655337 3 1 0 -0.583329 -1.073768 1.091815 4 6 0 0.609149 0.473616 0.198153 5 1 0 0.583180 1.079277 -0.683550 6 1 0 0.582565 1.102259 1.063601 7 6 0 1.903235 -0.361137 0.209589 8 1 0 1.917607 -1.319335 0.685561 9 6 0 3.023827 0.117878 -0.383188 10 1 0 3.922964 -0.462112 -0.375243 11 1 0 3.009455 1.076076 -0.859161 12 6 0 -1.903384 0.366646 0.198676 13 1 0 -1.918082 1.337032 0.649270 14 6 0 -3.023564 -0.127807 -0.382084 15 1 0 -3.945737 0.411221 -0.319276 16 1 0 -2.985699 -1.060431 -0.905227 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1211196 1.3132023 1.2851389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0246145330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722041. 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) = -231.679973178 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17770 -11.17744 -11.16618 -11.16565 -11.16007 Alpha occ. eigenvalues -- -11.15983 -1.09383 -1.04185 -0.97175 -0.85574 Alpha occ. eigenvalues -- -0.77256 -0.75285 -0.65276 -0.62249 -0.61671 Alpha occ. eigenvalues -- -0.58852 -0.55773 -0.51358 -0.50439 -0.49451 Alpha occ. eigenvalues -- -0.45947 -0.35722 -0.34805 Alpha virt. eigenvalues -- 0.17026 0.18787 0.29350 0.29411 0.30237 Alpha virt. eigenvalues -- 0.30806 0.31757 0.35693 0.35946 0.37461 Alpha virt. eigenvalues -- 0.39405 0.40432 0.45969 0.46952 0.51306 Alpha virt. eigenvalues -- 0.57776 0.58279 0.89226 0.89356 0.94392 Alpha virt. eigenvalues -- 0.97297 0.98668 0.99871 1.00563 1.04559 Alpha virt. eigenvalues -- 1.05301 1.09365 1.10193 1.10758 1.15928 Alpha virt. eigenvalues -- 1.16754 1.19867 1.29614 1.33206 1.35077 Alpha virt. eigenvalues -- 1.37435 1.39236 1.39930 1.42685 1.44508 Alpha virt. eigenvalues -- 1.45637 1.54079 1.55907 1.62491 1.66342 Alpha virt. eigenvalues -- 1.75053 1.76149 2.02464 2.05149 2.16758 Alpha virt. eigenvalues -- 2.57424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450606 0.389520 0.386667 0.233396 -0.043159 -0.047796 2 H 0.389520 0.483077 -0.022804 -0.043050 -0.001328 0.003165 3 H 0.386667 -0.022804 0.499175 -0.048397 0.003142 -0.001713 4 C 0.233396 -0.043050 -0.048397 5.455143 0.390365 0.385114 5 H -0.043159 -0.001328 0.003142 0.390365 0.482050 -0.022757 6 H -0.047796 0.003165 -0.001713 0.385114 -0.022757 0.501011 7 C -0.079821 0.000129 -0.000849 0.276949 -0.044228 -0.046735 8 H -0.002094 0.000479 0.001795 -0.032766 0.001709 0.001078 9 C 0.002983 0.000157 0.000061 -0.085198 -0.000139 -0.001308 10 H -0.000073 -0.000003 0.000001 0.002660 0.000062 -0.000060 11 H 0.000022 0.000007 0.000001 -0.001523 0.001596 0.000265 12 C 0.279063 -0.044659 -0.046313 -0.080512 0.000112 -0.000977 13 H -0.032810 0.001741 0.000931 -0.001849 0.000443 0.001814 14 C -0.085118 0.000351 -0.001729 0.003102 0.000138 0.000066 15 H 0.002638 0.000059 -0.000058 -0.000072 -0.000002 0.000001 16 H -0.001496 0.001754 0.000195 0.000037 0.000006 0.000001 7 8 9 10 11 12 1 C -0.079821 -0.002094 0.002983 -0.000073 0.000022 0.279063 2 H 0.000129 0.000479 0.000157 -0.000003 0.000007 -0.044659 3 H -0.000849 0.001795 0.000061 0.000001 0.000001 -0.046313 4 C 0.276949 -0.032766 -0.085198 0.002660 -0.001523 -0.080512 5 H -0.044228 0.001709 -0.000139 0.000062 0.001596 0.000112 6 H -0.046735 0.001078 -0.001308 -0.000060 0.000265 -0.000977 7 C 5.279760 0.398190 0.540325 -0.051115 -0.054063 0.004643 8 H 0.398190 0.446912 -0.038754 -0.001298 0.001978 0.000011 9 C 0.540325 -0.038754 5.213496 0.393705 0.400261 -0.000070 10 H -0.051115 -0.001298 0.393705 0.465280 -0.018953 0.000000 11 H -0.054063 0.001978 0.400261 -0.018953 0.462670 0.000000 12 C 0.004643 0.000011 -0.000070 0.000000 0.000000 5.279429 13 H 0.000005 0.000002 -0.000001 0.000000 0.000000 0.397790 14 C -0.000073 -0.000001 0.000000 0.000000 0.000000 0.539846 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.050681 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054549 13 14 15 16 1 C -0.032810 -0.085118 0.002638 -0.001496 2 H 0.001741 0.000351 0.000059 0.001754 3 H 0.000931 -0.001729 -0.000058 0.000195 4 C -0.001849 0.003102 -0.000072 0.000037 5 H 0.000443 0.000138 -0.000002 0.000006 6 H 0.001814 0.000066 0.000001 0.000001 7 C 0.000005 -0.000073 0.000000 0.000000 8 H 0.000002 -0.000001 0.000000 0.000000 9 C -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397790 0.539846 -0.050681 -0.054549 13 H 0.447000 -0.038680 -0.001291 0.002004 14 C -0.038680 5.213952 0.393393 0.400047 15 H -0.001291 0.393393 0.465066 -0.019117 16 H 0.002004 0.400047 -0.019117 0.463496 Mulliken charges: 1 1 C -0.452529 2 H 0.231404 3 H 0.229895 4 C -0.453400 5 H 0.231990 6 H 0.228829 7 C -0.223116 8 H 0.222758 9 C -0.425519 10 H 0.209793 11 H 0.207739 12 C -0.223133 13 H 0.222900 14 C -0.425297 15 H 0.210064 16 H 0.207621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008770 4 C 0.007420 7 C -0.000359 9 C -0.007986 12 C -0.000233 14 C -0.007611 Electronic spatial extent (au): = 941.9963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0093 Y= -0.0004 Z= 0.1430 Tot= 0.1433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4959 YY= -37.3053 ZZ= -40.7478 XY= -0.7803 XZ= -0.0743 YZ= 0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3129 YY= 1.8777 ZZ= -1.5648 XY= -0.7803 XZ= -0.0743 YZ= 0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5998 YYY= 0.1578 ZZZ= 1.3312 XYY= 0.2956 XXY= -0.1236 XXZ= -6.1609 XZZ= -0.0207 YZZ= -0.1684 YYZ= 0.6097 XYZ= -6.3342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1073.1596 YYYY= -105.0113 ZZZZ= -82.6062 XXXY= -22.8842 XXXZ= -2.6199 YYYX= -1.1507 YYYZ= 0.0617 ZZZX= 0.2238 ZZZY= 0.0078 XXYY= -197.8831 XXZZ= -218.1273 YYZZ= -28.1653 XXYZ= 0.6778 YYXZ= -0.0321 ZZXY= 3.8013 N-N= 2.110246145330D+02 E-N=-9.601122963457D+02 KE= 2.311248208561D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019993519 0.031425111 -0.010925257 2 1 0.001416136 -0.009355219 -0.000858126 3 1 -0.010932366 -0.001011503 0.000080477 4 6 -0.021558004 -0.028334256 0.012118063 5 1 0.008782075 0.002392527 0.000889400 6 1 -0.003599036 0.010670007 -0.000689777 7 6 0.045832526 0.018410902 0.035950579 8 1 -0.003606515 0.000277077 -0.003528605 9 6 -0.034941728 -0.008330090 -0.040900999 10 1 0.003554738 0.001079993 0.004495010 11 1 0.002759060 -0.000489888 0.004425816 12 6 0.002450265 -0.048759098 -0.035968319 13 1 -0.005264284 0.003627732 0.002611628 14 6 -0.006976166 0.034086792 0.041074316 15 1 0.004279599 -0.003513843 -0.003354144 16 1 -0.002189818 -0.002176243 -0.005420061 ------------------------------------------------------------------- Cartesian Forces: Max 0.048759098 RMS 0.018724076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042828227 RMS 0.009166573 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=-1.60660020D-02 EMin= 2.36824128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04597332 RMS(Int)= 0.00180727 Iteration 2 RMS(Cart)= 0.00250962 RMS(Int)= 0.00011052 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00011045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00919 0.00000 0.02366 0.02366 2.04567 R2 2.02201 0.01097 0.00000 0.02824 0.02824 2.05025 R3 2.91018 0.00720 0.00000 0.02390 0.02390 2.93408 R4 2.91018 -0.00935 0.00000 -0.03103 -0.03103 2.87915 R5 2.02201 0.00887 0.00000 0.02284 0.02284 2.04485 R6 2.02201 0.01124 0.00000 0.02895 0.02895 2.05096 R7 2.91018 -0.00887 0.00000 -0.02944 -0.02944 2.88074 R8 2.02201 0.00293 0.00000 0.00754 0.00754 2.02955 R9 2.56096 -0.04283 0.00000 -0.07712 -0.07712 2.48384 R10 2.02201 0.00216 0.00000 0.00555 0.00555 2.02756 R11 2.02201 0.00210 0.00000 0.00541 0.00541 2.02742 R12 2.02201 0.00299 0.00000 0.00770 0.00770 2.02971 R13 2.56096 -0.04261 0.00000 -0.07672 -0.07672 2.48423 R14 2.02201 0.00213 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00219 0.00000 0.00564 0.00564 2.02765 A1 1.91063 0.00078 0.00000 -0.01778 -0.01809 1.89254 A2 1.91063 -0.00261 0.00000 -0.00501 -0.00516 1.90547 A3 1.91063 -0.00387 0.00000 -0.01325 -0.01367 1.89697 A4 1.91063 -0.00287 0.00000 -0.00817 -0.00822 1.90242 A5 1.91063 -0.00391 0.00000 -0.01509 -0.01536 1.89527 A6 1.91063 0.01249 0.00000 0.05931 0.05912 1.96975 A7 1.91063 -0.00240 0.00000 -0.00605 -0.00611 1.90452 A8 1.91063 -0.00304 0.00000 -0.00928 -0.00950 1.90113 A9 1.91063 0.01168 0.00000 0.05560 0.05543 1.96606 A10 1.91063 0.00071 0.00000 -0.01717 -0.01744 1.89320 A11 1.91063 -0.00389 0.00000 -0.01527 -0.01552 1.89511 A12 1.91063 -0.00306 0.00000 -0.00782 -0.00808 1.90256 A13 2.09440 -0.01193 0.00000 -0.05635 -0.05635 2.03804 A14 2.09440 0.01581 0.00000 0.06698 0.06698 2.16138 A15 2.09440 -0.00388 0.00000 -0.01063 -0.01063 2.08376 A16 2.09440 0.00407 0.00000 0.02314 0.02314 2.11753 A17 2.09440 0.00278 0.00000 0.01581 0.01581 2.11020 A18 2.09440 -0.00686 0.00000 -0.03895 -0.03895 2.05544 A19 2.09440 -0.01180 0.00000 -0.05588 -0.05588 2.03851 A20 2.09440 0.01541 0.00000 0.06527 0.06527 2.15966 A21 2.09440 -0.00361 0.00000 -0.00938 -0.00938 2.08501 A22 2.09836 0.00349 0.00000 0.01981 0.01981 2.11817 A23 2.09241 0.00313 0.00000 0.01778 0.01778 2.11019 A24 2.09241 -0.00662 0.00000 -0.03759 -0.03760 2.05482 D1 1.04720 0.00238 0.00000 0.03055 0.03065 1.07785 D2 -3.14159 -0.00008 0.00000 0.00013 0.00019 -3.14140 D3 -1.04720 0.00146 0.00000 0.01891 0.01895 -1.02824 D4 -3.14159 -0.00002 0.00000 0.00069 0.00069 -3.14090 D5 -1.04720 -0.00249 0.00000 -0.02973 -0.02977 -1.07697 D6 1.04720 -0.00094 0.00000 -0.01094 -0.01101 1.03619 D7 -1.04720 0.00107 0.00000 0.01353 0.01353 -1.03367 D8 1.04720 -0.00139 0.00000 -0.01689 -0.01693 1.03027 D9 3.14159 0.00015 0.00000 0.00189 0.00183 -3.13976 D10 -2.61799 -0.00273 0.00000 -0.06209 -0.06196 -2.67995 D11 0.52360 -0.00273 0.00000 -0.06194 -0.06181 0.46179 D12 1.57080 0.00108 0.00000 -0.02295 -0.02310 1.54770 D13 -1.57080 0.00108 0.00000 -0.02281 -0.02295 -1.59375 D14 -0.52360 -0.00065 0.00000 -0.04003 -0.04001 -0.56361 D15 2.61799 -0.00065 0.00000 -0.03988 -0.03986 2.57813 D16 -0.52360 -0.00075 0.00000 -0.04495 -0.04502 -0.56862 D17 2.61799 -0.00065 0.00000 -0.04155 -0.04165 2.57634 D18 -2.61799 -0.00258 0.00000 -0.06224 -0.06210 -2.68010 D19 0.52360 -0.00248 0.00000 -0.05883 -0.05873 0.46487 D20 1.57080 0.00081 0.00000 -0.02706 -0.02708 1.54372 D21 -1.57080 0.00090 0.00000 -0.02366 -0.02370 -1.59450 D22 -3.14159 -0.00036 0.00000 -0.00898 -0.00901 3.13258 D23 0.00000 -0.00052 0.00000 -0.01270 -0.01273 -0.01273 D24 0.00000 -0.00026 0.00000 -0.00558 -0.00555 -0.00555 D25 3.14159 -0.00042 0.00000 -0.00929 -0.00927 3.13232 D26 3.04991 0.00307 0.00000 0.07169 0.07169 3.12159 D27 -0.09169 0.00289 0.00000 0.06731 0.06731 -0.02438 D28 -0.09169 0.00308 0.00000 0.07184 0.07184 -0.01985 D29 3.04991 0.00289 0.00000 0.06746 0.06746 3.11736 Item Value Threshold Converged? Maximum Force 0.042828 0.000450 NO RMS Force 0.009167 0.000300 NO Maximum Displacement 0.168407 0.001800 NO RMS Displacement 0.045932 0.001200 NO Predicted change in Energy=-8.770895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957262 0.441456 -0.001844 2 1 0 -1.551704 -0.562156 0.009799 3 1 0 -3.039926 0.374249 0.018828 4 6 0 -1.473736 1.201598 1.262712 5 1 0 -0.394003 1.270367 1.243723 6 1 0 -1.882663 2.206812 1.247062 7 6 0 -1.894055 0.514677 2.557058 8 1 0 -2.830922 -0.010270 2.543978 9 6 0 -1.182768 0.537437 3.662127 10 1 0 -1.521533 0.046130 4.553783 11 1 0 -0.239539 1.047262 3.699940 12 6 0 -1.537538 1.122589 -1.298450 13 1 0 -1.470093 2.194428 -1.282571 14 6 0 -1.261340 0.473708 -2.407881 15 1 0 -0.986687 0.993677 -3.305268 16 1 0 -1.299781 -0.597991 -2.443656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082520 0.000000 3 H 1.084945 1.758334 0.000000 4 C 1.552648 2.164878 2.164417 0.000000 5 H 2.163864 2.494190 3.050295 1.082087 0.000000 6 H 2.163750 3.050826 2.491205 1.085321 1.758706 7 C 2.560730 2.786630 2.788431 1.524422 2.132152 8 H 2.729203 2.891892 2.562795 2.225358 3.044547 9 C 3.746163 3.832064 4.092589 2.506584 2.647265 10 H 4.593460 4.584617 4.793640 3.488343 3.704939 11 H 4.125625 4.234283 4.673938 2.736265 2.471161 12 C 1.523580 2.133092 2.133636 2.563174 2.791443 13 H 2.224973 3.045593 2.733325 2.732067 2.897243 14 C 2.504867 2.646224 3.010345 3.748091 3.836815 15 H 3.487058 3.705338 3.955893 4.598574 4.595775 16 H 2.734077 2.466616 3.168152 4.123826 4.231780 6 7 8 9 10 6 H 0.000000 7 C 2.139985 0.000000 8 H 2.737998 1.073992 0.000000 9 C 3.018145 1.314391 2.065588 0.000000 10 H 3.966530 2.084518 2.399374 1.072937 0.000000 11 H 3.171911 2.080205 3.028183 1.072862 1.837069 12 C 2.788240 3.919388 4.209568 5.007553 5.950432 13 H 2.563086 4.212370 4.621149 5.222854 6.219393 14 C 4.092469 5.005260 5.217157 6.070851 6.979634 15 H 4.795642 5.951439 6.214723 6.985069 7.934014 16 H 4.672052 5.157358 5.250362 6.211560 7.030521 11 12 13 14 15 11 H 0.000000 12 C 5.164725 0.000000 13 H 5.258866 1.074076 0.000000 14 C 6.219206 1.314599 2.066587 0.000000 15 H 7.045143 2.085036 2.401414 1.072896 0.000000 16 H 6.447849 2.080486 3.028982 1.072984 1.836793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623983 -0.456797 0.206612 2 1 0 -0.596561 -1.098502 -0.664774 3 1 0 -0.597180 -1.081185 1.093475 4 6 0 0.624795 0.465821 0.200026 5 1 0 0.599662 1.090032 -0.683513 6 1 0 0.593355 1.107054 1.075099 7 6 0 1.932922 -0.316894 0.204771 8 1 0 1.933354 -1.255172 0.727355 9 6 0 3.034154 0.094523 -0.383147 10 1 0 3.935846 -0.485883 -0.347455 11 1 0 3.058688 1.023691 -0.918944 12 6 0 -1.934264 0.320639 0.199329 13 1 0 -1.937530 1.268857 0.703821 14 6 0 -3.033373 -0.106314 -0.381910 15 1 0 -3.941006 0.464790 -0.348011 16 1 0 -3.050135 -1.039553 -0.911135 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7561576 1.2933026 1.2715206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3128119402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000747 0.000001 0.000448 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688540673 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004037031 0.005181667 -0.001341620 2 1 -0.001965549 -0.001978766 0.000956764 3 1 -0.001286118 -0.000716630 0.001510914 4 6 -0.003109743 -0.006191508 0.001164279 5 1 0.001226404 0.002810770 -0.000996687 6 1 0.000045220 0.001081054 -0.000871696 7 6 0.001461755 0.001712368 -0.006134845 8 1 -0.002618736 0.000621407 -0.001316731 9 6 -0.000615181 -0.001287393 -0.001085506 10 1 0.001597313 0.000964903 0.001153594 11 1 0.001570306 -0.000353494 0.002875370 12 6 0.000367481 -0.002251211 0.005906448 13 1 -0.002308832 0.002053387 0.001056509 14 6 0.000902941 0.001292965 0.001122609 15 1 0.000277681 -0.001804370 -0.001021349 16 1 0.000418029 -0.001135148 -0.002978054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191508 RMS 0.002325395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004959504 RMS 0.001880934 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.57D-03 DEPred=-8.77D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0897D-01 Trust test= 9.77D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02679 0.02681 0.02681 0.02763 0.03966 Eigenvalues --- 0.03994 0.05279 0.05318 0.09193 0.09269 Eigenvalues --- 0.12749 0.12769 0.14725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20872 0.22000 Eigenvalues --- 0.22017 0.23757 0.27797 0.28519 0.29120 Eigenvalues --- 0.36617 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37389 Eigenvalues --- 0.53929 0.59631 RFO step: Lambda=-2.62853496D-03 EMin= 2.34800615D-03 Quartic linear search produced a step of 0.05023. Iteration 1 RMS(Cart)= 0.12087471 RMS(Int)= 0.00723957 Iteration 2 RMS(Cart)= 0.00956390 RMS(Int)= 0.00005921 Iteration 3 RMS(Cart)= 0.00003970 RMS(Int)= 0.00004961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04567 0.00111 0.00119 0.00378 0.00497 2.05063 R2 2.05025 0.00136 0.00142 0.00460 0.00602 2.05627 R3 2.93408 -0.00470 0.00120 -0.01619 -0.01499 2.91909 R4 2.87915 -0.00440 -0.00156 -0.01672 -0.01828 2.86087 R5 2.04485 0.00142 0.00115 0.00461 0.00576 2.05061 R6 2.05096 0.00100 0.00145 0.00363 0.00508 2.05604 R7 2.88074 -0.00496 -0.00148 -0.01870 -0.02018 2.86056 R8 2.02955 0.00200 0.00038 0.00574 0.00612 2.03567 R9 2.48384 0.00384 -0.00387 0.00493 0.00106 2.48490 R10 2.02756 0.00001 0.00028 0.00020 0.00048 2.02804 R11 2.02742 0.00131 0.00027 0.00379 0.00406 2.03148 R12 2.02971 0.00192 0.00039 0.00553 0.00592 2.03563 R13 2.48423 0.00358 -0.00385 0.00443 0.00058 2.48481 R14 2.02748 0.00005 0.00027 0.00031 0.00058 2.02806 R15 2.02765 0.00122 0.00028 0.00353 0.00382 2.03146 A1 1.89254 -0.00137 -0.00091 -0.01361 -0.01463 1.87791 A2 1.90547 0.00065 -0.00026 0.00147 0.00124 1.90671 A3 1.89697 0.00232 -0.00069 0.01978 0.01907 1.91603 A4 1.90242 0.00053 -0.00041 -0.00415 -0.00454 1.89787 A5 1.89527 0.00185 -0.00077 0.01085 0.01001 1.90529 A6 1.96975 -0.00393 0.00297 -0.01452 -0.01153 1.95822 A7 1.90452 0.00049 -0.00031 0.00278 0.00248 1.90700 A8 1.90113 0.00081 -0.00048 -0.00239 -0.00289 1.89824 A9 1.96606 -0.00343 0.00278 -0.01221 -0.00944 1.95662 A10 1.89320 -0.00133 -0.00088 -0.01384 -0.01476 1.87843 A11 1.89511 0.00235 -0.00078 0.02172 0.02093 1.91604 A12 1.90256 0.00114 -0.00041 0.00368 0.00322 1.90577 A13 2.03804 -0.00292 -0.00283 -0.01824 -0.02111 2.01693 A14 2.16138 0.00227 0.00336 0.01243 0.01575 2.17713 A15 2.08376 0.00066 -0.00053 0.00576 0.00519 2.08895 A16 2.11753 0.00088 0.00116 0.00623 0.00739 2.12492 A17 2.11020 0.00261 0.00079 0.01707 0.01786 2.12806 A18 2.05544 -0.00350 -0.00196 -0.02328 -0.02524 2.03020 A19 2.03851 -0.00300 -0.00281 -0.01836 -0.02126 2.01725 A20 2.15966 0.00262 0.00328 0.01403 0.01721 2.17688 A21 2.08501 0.00038 -0.00047 0.00433 0.00376 2.08877 A22 2.11817 0.00083 0.00100 0.00580 0.00679 2.12495 A23 2.11019 0.00258 0.00089 0.01692 0.01780 2.12799 A24 2.05482 -0.00341 -0.00189 -0.02269 -0.02458 2.03023 D1 1.07785 0.00120 0.00154 0.01541 0.01694 1.09479 D2 -3.14140 0.00034 0.00001 -0.00105 -0.00104 3.14074 D3 -1.02824 0.00012 0.00095 -0.00602 -0.00506 -1.03330 D4 -3.14090 0.00023 0.00003 -0.00257 -0.00254 3.13974 D5 -1.07697 -0.00062 -0.00150 -0.01902 -0.02053 -1.09750 D6 1.03619 -0.00085 -0.00055 -0.02399 -0.02455 1.01164 D7 -1.03367 0.00038 0.00068 -0.00117 -0.00048 -1.03415 D8 1.03027 -0.00047 -0.00085 -0.01763 -0.01847 1.01180 D9 -3.13976 -0.00070 0.00009 -0.02260 -0.02249 3.12094 D10 -2.67995 -0.00071 -0.00311 -0.17212 -0.17511 -2.85507 D11 0.46179 -0.00034 -0.00310 -0.14640 -0.14952 0.31227 D12 1.54770 -0.00141 -0.00116 -0.17298 -0.17413 1.37357 D13 -1.59375 -0.00104 -0.00115 -0.14726 -0.14854 -1.74228 D14 -0.56361 -0.00083 -0.00201 -0.16590 -0.16784 -0.73145 D15 2.57813 -0.00045 -0.00200 -0.14018 -0.14224 2.43589 D16 -0.56862 -0.00077 -0.00226 -0.15929 -0.16150 -0.73013 D17 2.57634 -0.00053 -0.00209 -0.14254 -0.14468 2.43166 D18 -2.68010 -0.00080 -0.00312 -0.16990 -0.17295 -2.85305 D19 0.46487 -0.00056 -0.00295 -0.15315 -0.15613 0.30874 D20 1.54372 -0.00119 -0.00136 -0.16773 -0.16906 1.37466 D21 -1.59450 -0.00094 -0.00119 -0.15098 -0.15224 -1.74674 D22 3.13258 -0.00047 -0.00045 -0.02058 -0.02110 3.11148 D23 -0.01273 -0.00031 -0.00064 -0.01497 -0.01568 -0.02841 D24 -0.00555 -0.00021 -0.00028 -0.00338 -0.00359 -0.00914 D25 3.13232 -0.00005 -0.00047 0.00224 0.00184 3.13416 D26 3.12159 -0.00013 0.00360 -0.01129 -0.00778 3.11381 D27 -0.02438 0.00011 0.00338 -0.00292 0.00036 -0.02402 D28 -0.01985 0.00025 0.00361 0.01509 0.01879 -0.00106 D29 3.11736 0.00049 0.00339 0.02345 0.02693 -3.13889 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.441216 0.001800 NO RMS Displacement 0.121152 0.001200 NO Predicted change in Energy=-1.780618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989503 0.441707 0.014673 2 1 0 -1.588457 -0.566083 0.047333 3 1 0 -3.073859 0.366004 0.064373 4 6 0 -1.489981 1.228680 1.246462 5 1 0 -0.408466 1.307642 1.206372 6 1 0 -1.895710 2.237375 1.205388 7 6 0 -1.908175 0.576655 2.546998 8 1 0 -2.917060 0.200085 2.574799 9 6 0 -1.143370 0.469238 3.611250 10 1 0 -1.498821 0.020821 4.519170 11 1 0 -0.129462 0.826371 3.621132 12 6 0 -1.596917 1.107412 -1.287104 13 1 0 -1.700093 2.179404 -1.310925 14 6 0 -1.179935 0.469526 -2.358647 15 1 0 -0.937440 0.988457 -3.266210 16 1 0 -1.066299 -0.599319 -2.375725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085148 0.000000 3 H 1.088131 1.753709 0.000000 4 C 1.544717 2.160736 2.156435 0.000000 5 H 2.160941 2.499319 3.048797 1.085135 0.000000 6 H 2.156623 3.048749 2.488368 1.088011 1.753938 7 C 2.537222 2.767019 2.750748 1.513743 2.140268 8 H 2.733677 2.956397 2.520785 2.204323 3.064689 9 C 3.694869 3.737846 4.039527 2.507810 2.650744 10 H 4.550648 4.511077 4.737627 3.488498 3.717447 11 H 4.076059 4.103612 4.640252 2.766210 2.478009 12 C 1.513906 2.140416 2.134838 2.538720 2.769464 13 H 2.204667 3.065130 2.658401 2.736466 2.960583 14 C 2.507753 2.651059 3.077124 3.697195 3.742588 15 H 3.488549 3.717525 4.005561 4.552716 4.515051 16 H 2.765872 2.478904 3.303971 4.079378 4.111042 6 7 8 9 10 6 H 0.000000 7 C 2.134962 0.000000 8 H 2.658758 1.077231 0.000000 9 C 3.079041 1.314951 2.071871 0.000000 10 H 4.006467 2.089493 2.413320 1.073192 0.000000 11 H 3.308531 2.092831 3.042655 1.075012 1.824973 12 C 2.752928 3.883159 4.180947 4.960528 5.907886 13 H 2.524571 4.182782 4.527423 5.240458 6.220127 14 C 4.042273 4.960561 5.237279 5.970008 6.899810 15 H 4.740599 5.908071 6.217542 6.900105 7.865342 16 H 4.643181 5.130777 5.345284 6.082074 6.936226 11 12 13 14 15 11 H 0.000000 12 C 5.130613 0.000000 13 H 5.350024 1.077209 0.000000 14 C 6.081824 1.314905 2.071707 0.000000 15 H 6.936467 2.089479 2.413118 1.073203 0.000000 16 H 6.234786 2.092745 3.042498 1.075004 1.824994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604751 -0.475728 0.235766 2 1 0 -0.553181 -1.125389 -0.631890 3 1 0 -0.545143 -1.104722 1.121678 4 6 0 0.605737 0.483842 0.226051 5 1 0 0.555687 1.114352 -0.655691 6 1 0 0.545772 1.131643 1.098133 7 6 0 1.923335 -0.261022 0.249093 8 1 0 1.967036 -1.107764 0.913581 9 6 0 2.983812 0.070281 -0.454272 10 1 0 3.903979 -0.477065 -0.380474 11 1 0 2.978170 0.903916 -1.133001 12 6 0 -1.923692 0.267420 0.241700 13 1 0 -1.970097 1.127394 0.888747 14 6 0 -2.984219 -0.083369 -0.451992 15 1 0 -3.904706 0.465216 -0.392637 16 1 0 -2.978850 -0.936127 -1.106521 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5492627 1.3148230 1.3092842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0370376804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001351 -0.000104 -0.002297 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722291. 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) = -231.690615461 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001120033 -0.001185445 -0.001427228 2 1 -0.001075360 0.000184892 -0.000228655 3 1 0.000287347 0.000450853 0.000131666 4 6 0.001622006 -0.000746031 0.001236087 5 1 -0.000625922 0.000937885 0.000217346 6 1 -0.000283674 -0.000400676 -0.000108627 7 6 -0.000951881 0.001732280 -0.002008588 8 1 -0.000220577 0.000885741 0.000389301 9 6 0.001216542 -0.001044385 0.000831832 10 1 0.000187239 -0.000423941 0.000035922 11 1 -0.000330833 0.000013272 0.000031561 12 6 -0.002352121 0.000087189 0.002041687 13 1 -0.000465396 -0.000127197 -0.000192329 14 6 0.001411280 -0.000670834 -0.000927101 15 1 0.000265784 -0.000011763 -0.000096035 16 1 0.000195533 0.000318159 0.000073161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352121 RMS 0.000896165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544786 RMS 0.000526921 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= -2.07D-03 DEPred=-1.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6895D+00 Trust test= 1.17D+00 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01365 Eigenvalues --- 0.02681 0.02681 0.02733 0.02787 0.03995 Eigenvalues --- 0.04013 0.05331 0.05349 0.09109 0.09308 Eigenvalues --- 0.12676 0.12719 0.15779 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16274 0.20848 0.21973 Eigenvalues --- 0.22001 0.23663 0.27434 0.28519 0.30929 Eigenvalues --- 0.37118 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37296 0.37761 Eigenvalues --- 0.53931 0.58743 RFO step: Lambda=-1.48274900D-03 EMin= 1.28271177D-03 Quartic linear search produced a step of 0.81261. Iteration 1 RMS(Cart)= 0.15846162 RMS(Int)= 0.03613646 Iteration 2 RMS(Cart)= 0.06651856 RMS(Int)= 0.00205235 Iteration 3 RMS(Cart)= 0.00326937 RMS(Int)= 0.00007627 Iteration 4 RMS(Cart)= 0.00000653 RMS(Int)= 0.00007621 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05063 -0.00058 0.00404 -0.00361 0.00043 2.05106 R2 2.05627 -0.00031 0.00489 -0.00282 0.00207 2.05834 R3 2.91909 0.00118 -0.01218 0.01211 -0.00007 2.91902 R4 2.86087 -0.00120 -0.01486 -0.00033 -0.01519 2.84568 R5 2.05061 -0.00056 0.00468 -0.00386 0.00082 2.05143 R6 2.05604 -0.00026 0.00413 -0.00227 0.00186 2.05790 R7 2.86056 -0.00109 -0.01640 0.00093 -0.01547 2.84509 R8 2.03567 -0.00009 0.00497 -0.00241 0.00256 2.03823 R9 2.48490 0.00147 0.00086 0.00209 0.00295 2.48784 R10 2.02804 0.00015 0.00039 0.00053 0.00092 2.02896 R11 2.03148 -0.00031 0.00330 -0.00258 0.00072 2.03220 R12 2.03563 -0.00008 0.00481 -0.00228 0.00253 2.03816 R13 2.48481 0.00154 0.00047 0.00247 0.00294 2.48775 R14 2.02806 0.00014 0.00047 0.00045 0.00092 2.02898 R15 2.03146 -0.00030 0.00310 -0.00245 0.00065 2.03212 A1 1.87791 -0.00024 -0.01189 0.00233 -0.00964 1.86827 A2 1.90671 0.00015 0.00101 0.00122 0.00228 1.90898 A3 1.91603 0.00038 0.01549 -0.00310 0.01240 1.92843 A4 1.89787 0.00038 -0.00369 0.00447 0.00079 1.89866 A5 1.90529 0.00001 0.00814 -0.00595 0.00213 1.90741 A6 1.95822 -0.00067 -0.00937 0.00115 -0.00819 1.95003 A7 1.90700 0.00007 0.00202 0.00049 0.00250 1.90951 A8 1.89824 0.00033 -0.00235 0.00342 0.00105 1.89930 A9 1.95662 -0.00039 -0.00767 0.00249 -0.00519 1.95143 A10 1.87843 -0.00023 -0.01200 0.00152 -0.01049 1.86794 A11 1.91604 0.00032 0.01701 -0.00367 0.01334 1.92939 A12 1.90577 -0.00010 0.00262 -0.00422 -0.00164 1.90414 A13 2.01693 -0.00010 -0.01715 0.00618 -0.01113 2.00581 A14 2.17713 0.00034 0.01280 -0.00187 0.01078 2.18791 A15 2.08895 -0.00023 0.00422 -0.00358 0.00049 2.08944 A16 2.12492 0.00016 0.00600 -0.00076 0.00523 2.13015 A17 2.12806 -0.00008 0.01451 -0.00699 0.00750 2.13556 A18 2.03020 -0.00007 -0.02051 0.00776 -0.01277 2.01744 A19 2.01725 -0.00017 -0.01727 0.00589 -0.01170 2.00556 A20 2.17688 0.00038 0.01399 -0.00206 0.01161 2.18849 A21 2.08877 -0.00020 0.00306 -0.00248 0.00027 2.08904 A22 2.12495 0.00015 0.00551 -0.00065 0.00481 2.12977 A23 2.12799 -0.00007 0.01447 -0.00676 0.00766 2.13565 A24 2.03023 -0.00008 -0.01998 0.00749 -0.01254 2.01769 D1 1.09479 0.00009 0.01377 -0.01248 0.00128 1.09607 D2 3.14074 0.00004 -0.00085 -0.00844 -0.00930 3.13144 D3 -1.03330 -0.00011 -0.00411 -0.00984 -0.01394 -1.04724 D4 3.13974 0.00010 -0.00207 -0.00647 -0.00855 3.13118 D5 -1.09750 0.00005 -0.01669 -0.00243 -0.01913 -1.11663 D6 1.01164 -0.00010 -0.01995 -0.00383 -0.02377 0.98787 D7 -1.03415 -0.00005 -0.00039 -0.01018 -0.01056 -1.04472 D8 1.01180 -0.00010 -0.01501 -0.00614 -0.02114 0.99066 D9 3.12094 -0.00025 -0.01827 -0.00753 -0.02578 3.09516 D10 -2.85507 -0.00051 -0.14230 -0.11746 -0.25971 -3.11477 D11 0.31227 -0.00097 -0.12150 -0.17911 -0.30057 0.01170 D12 1.37357 -0.00044 -0.14150 -0.11498 -0.25652 1.11705 D13 -1.74228 -0.00091 -0.12070 -0.17663 -0.29738 -2.03966 D14 -0.73145 -0.00050 -0.13639 -0.11730 -0.25368 -0.98513 D15 2.43589 -0.00097 -0.11559 -0.17895 -0.29454 2.14134 D16 -0.73013 -0.00057 -0.13124 -0.12665 -0.25788 -0.98801 D17 2.43166 -0.00089 -0.11757 -0.16896 -0.28653 2.14513 D18 -2.85305 -0.00062 -0.14054 -0.12638 -0.26692 -3.11997 D19 0.30874 -0.00094 -0.12687 -0.16870 -0.29557 0.01317 D20 1.37466 -0.00047 -0.13738 -0.12360 -0.26099 1.11367 D21 -1.74674 -0.00080 -0.12371 -0.16592 -0.28964 -2.03638 D22 3.11148 0.00054 -0.01715 0.04664 0.02948 3.14096 D23 -0.02841 0.00028 -0.01274 0.03056 0.01781 -0.01059 D24 -0.00914 0.00020 -0.00291 0.00259 -0.00032 -0.00946 D25 3.13416 -0.00006 0.00149 -0.01349 -0.01199 3.12217 D26 3.11381 0.00043 -0.00632 0.04105 0.03472 -3.13465 D27 -0.02402 0.00004 0.00029 0.01654 0.01683 -0.00719 D28 -0.00106 -0.00005 0.01527 -0.02307 -0.00779 -0.00885 D29 -3.13889 -0.00045 0.02189 -0.04758 -0.02569 3.11861 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.761648 0.001800 NO RMS Displacement 0.219048 0.001200 NO Predicted change in Energy=-1.911959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062511 0.444586 0.040162 2 1 0 -1.662181 -0.562215 0.104388 3 1 0 -3.144954 0.364148 0.131044 4 6 0 -1.525496 1.285815 1.219139 5 1 0 -0.445311 1.363593 1.144214 6 1 0 -1.924161 2.296132 1.140159 7 6 0 -1.922244 0.702245 2.549080 8 1 0 -2.983764 0.573859 2.690629 9 6 0 -1.088766 0.346125 3.503905 10 1 0 -1.430969 -0.065313 4.434714 11 1 0 -0.022320 0.438944 3.401203 12 6 0 -1.719643 1.064431 -1.288699 13 1 0 -2.062209 2.078835 -1.418710 14 6 0 -1.042829 0.476115 -2.252484 15 1 0 -0.822939 0.972483 -3.178812 16 1 0 -0.663252 -0.525810 -2.160592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085375 0.000000 3 H 1.089225 1.748564 0.000000 4 C 1.544681 2.162538 2.157792 0.000000 5 H 2.163063 2.504146 3.051799 1.085570 0.000000 6 H 2.158090 3.051492 2.498241 1.088996 1.748325 7 C 2.526011 2.764599 2.730610 1.505558 2.142979 8 H 2.808984 3.118636 2.573216 2.190596 3.075520 9 C 3.599360 3.565193 3.950245 2.508767 2.649042 10 H 4.468884 4.364870 4.652285 3.489184 3.720307 11 H 3.931794 3.815816 4.522209 2.781750 2.475459 12 C 1.505868 2.142423 2.130159 2.525066 2.762695 13 H 2.190679 3.074898 2.552297 2.806277 3.113601 14 C 2.509377 2.648882 3.180042 3.597325 3.561208 15 H 3.489557 3.720084 4.088638 4.464721 4.357077 16 H 2.782609 2.475746 3.493202 3.930398 3.813015 6 7 8 9 10 6 H 0.000000 7 C 2.127331 0.000000 8 H 2.548125 1.078585 0.000000 9 C 3.176116 1.316510 2.074681 0.000000 10 H 4.083351 2.094305 2.421063 1.073680 0.000000 11 H 3.489766 2.098845 3.048486 1.075393 1.818436 12 C 2.730982 3.860152 4.204012 4.887027 5.840985 13 H 2.571786 4.202136 4.472235 5.308674 6.265653 14 C 3.949586 4.886667 5.311417 5.758040 6.720298 15 H 4.649542 5.838685 6.267248 6.717269 7.707950 16 H 4.521969 5.027344 5.488933 5.746987 6.655787 11 12 13 14 15 11 H 0.000000 12 C 5.026661 0.000000 13 H 5.484702 1.078550 0.000000 14 C 5.745172 1.316462 2.074373 0.000000 15 H 6.649981 2.094053 2.420282 1.073693 0.000000 16 H 5.681118 2.098815 3.048220 1.075350 1.818558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573286 0.289976 0.517817 2 1 0 -0.483645 -0.580482 1.159928 3 1 0 -0.466020 1.167981 1.153437 4 6 0 0.572519 0.282837 -0.518097 5 1 0 0.481309 -0.594570 -1.150789 6 1 0 0.468003 1.153658 -1.163588 7 6 0 1.924611 0.319212 0.143137 8 1 0 2.083706 1.154424 0.806804 9 6 0 2.878976 -0.571980 -0.024687 10 1 0 3.826212 -0.493268 0.474647 11 1 0 2.759724 -1.429924 -0.662009 12 6 0 -1.924707 0.318514 -0.145875 13 1 0 -2.081075 1.143554 -0.822726 14 6 0 -2.878817 -0.571580 0.028713 15 1 0 -3.822579 -0.501563 -0.478463 16 1 0 -2.761405 -1.421691 0.676712 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3093798 1.3837014 1.3544975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9344116857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709538 0.704649 -0.003578 -0.003478 Ang= 89.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. 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) = -231.692243449 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002210538 -0.004826285 -0.000551372 2 1 0.000407344 0.001063380 -0.000321172 3 1 0.000900847 0.000816283 0.000092852 4 6 0.003427472 0.004094748 0.000526172 5 1 -0.000919837 -0.000944977 0.000372144 6 1 -0.000362009 -0.000966348 -0.000386075 7 6 -0.001404831 -0.001233817 0.001788678 8 1 0.000947182 0.000582045 0.000996963 9 6 0.001007125 -0.001373471 0.000027014 10 1 -0.001014195 0.000073883 -0.000448583 11 1 -0.000757334 0.001206737 -0.001035096 12 6 0.000534752 0.002030252 -0.001436806 13 1 -0.000290730 -0.001119307 -0.001072855 14 6 0.001863147 -0.000265932 0.000070933 15 1 -0.000666249 0.000769941 0.000378316 16 1 -0.001462147 0.000092869 0.000998886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826285 RMS 0.001416036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509960 RMS 0.000827024 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= -1.63D-03 DEPred=-1.91D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-01 DXNew= 1.4270D+00 2.8940D+00 Trust test= 8.51D-01 RLast= 9.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00238 0.01266 0.01422 Eigenvalues --- 0.02682 0.02700 0.02746 0.02875 0.04016 Eigenvalues --- 0.04054 0.05335 0.05421 0.09067 0.09299 Eigenvalues --- 0.12676 0.12697 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16692 0.21363 0.21940 Eigenvalues --- 0.22001 0.23605 0.27631 0.28519 0.31026 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37255 0.37714 Eigenvalues --- 0.53931 0.59626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.18126129D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26187 -0.26187 Iteration 1 RMS(Cart)= 0.11476566 RMS(Int)= 0.00670660 Iteration 2 RMS(Cart)= 0.00907306 RMS(Int)= 0.00006505 Iteration 3 RMS(Cart)= 0.00003446 RMS(Int)= 0.00006063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05106 -0.00086 0.00011 -0.00255 -0.00244 2.04862 R2 2.05834 -0.00095 0.00054 -0.00301 -0.00247 2.05587 R3 2.91902 0.00251 -0.00002 0.00811 0.00810 2.92712 R4 2.84568 0.00155 -0.00398 0.00652 0.00254 2.84822 R5 2.05143 -0.00101 0.00022 -0.00298 -0.00276 2.04867 R6 2.05790 -0.00074 0.00049 -0.00243 -0.00195 2.05596 R7 2.84509 0.00178 -0.00405 0.00723 0.00318 2.84827 R8 2.03823 -0.00087 0.00067 -0.00242 -0.00175 2.03648 R9 2.48784 -0.00152 0.00077 -0.00232 -0.00155 2.48630 R10 2.02896 -0.00009 0.00024 -0.00047 -0.00023 2.02873 R11 2.03220 -0.00055 0.00019 -0.00137 -0.00118 2.03102 R12 2.03816 -0.00083 0.00066 -0.00232 -0.00165 2.03651 R13 2.48775 -0.00146 0.00077 -0.00229 -0.00151 2.48624 R14 2.02898 -0.00011 0.00024 -0.00050 -0.00026 2.02873 R15 2.03212 -0.00052 0.00017 -0.00130 -0.00113 2.03099 A1 1.86827 0.00047 -0.00252 0.00920 0.00667 1.87494 A2 1.90898 -0.00023 0.00060 -0.00472 -0.00414 1.90484 A3 1.92843 -0.00021 0.00325 -0.00357 -0.00036 1.92807 A4 1.89866 -0.00011 0.00021 -0.00022 0.00000 1.89866 A5 1.90741 0.00005 0.00056 0.00366 0.00421 1.91163 A6 1.95003 0.00004 -0.00214 -0.00372 -0.00587 1.94416 A7 1.90951 -0.00017 0.00066 -0.00549 -0.00486 1.90465 A8 1.89930 -0.00025 0.00028 -0.00089 -0.00060 1.89869 A9 1.95143 -0.00010 -0.00136 -0.00466 -0.00604 1.94539 A10 1.86794 0.00047 -0.00275 0.00970 0.00695 1.87490 A11 1.92939 -0.00027 0.00349 -0.00493 -0.00148 1.92791 A12 1.90414 0.00034 -0.00043 0.00701 0.00658 1.91072 A13 2.00581 0.00160 -0.00291 0.01004 0.00709 2.01289 A14 2.18791 -0.00147 0.00282 -0.00844 -0.00565 2.18226 A15 2.08944 -0.00013 0.00013 -0.00150 -0.00141 2.08803 A16 2.13015 -0.00048 0.00137 -0.00362 -0.00235 2.12780 A17 2.13556 -0.00128 0.00196 -0.00830 -0.00644 2.12912 A18 2.01744 0.00176 -0.00334 0.01216 0.00871 2.02615 A19 2.00556 0.00168 -0.00306 0.01063 0.00743 2.01299 A20 2.18849 -0.00163 0.00304 -0.00917 -0.00627 2.18222 A21 2.08904 -0.00004 0.00007 -0.00102 -0.00109 2.08795 A22 2.12977 -0.00044 0.00126 -0.00324 -0.00218 2.12758 A23 2.13565 -0.00127 0.00200 -0.00828 -0.00649 2.12916 A24 2.01769 0.00173 -0.00328 0.01200 0.00851 2.02620 D1 1.09607 -0.00059 0.00033 -0.03467 -0.03432 1.06175 D2 3.13144 -0.00026 -0.00244 -0.02661 -0.02904 3.10240 D3 -1.04724 -0.00006 -0.00365 -0.02140 -0.02505 -1.07229 D4 3.13118 -0.00021 -0.00224 -0.02641 -0.02864 3.10254 D5 -1.11663 0.00012 -0.00501 -0.01835 -0.02336 -1.13999 D6 0.98787 0.00031 -0.00622 -0.01313 -0.01937 0.96850 D7 -1.04472 -0.00019 -0.00277 -0.02434 -0.02710 -1.07182 D8 0.99066 0.00014 -0.00554 -0.01628 -0.02182 0.96883 D9 3.09516 0.00033 -0.00675 -0.01106 -0.01783 3.07733 D10 -3.11477 -0.00006 -0.06801 -0.09170 -0.15974 3.00867 D11 0.01170 0.00016 -0.07871 -0.05792 -0.13660 -0.12490 D12 1.11705 -0.00054 -0.06717 -0.10303 -0.17025 0.94681 D13 -2.03966 -0.00033 -0.07788 -0.06925 -0.14710 -2.18676 D14 -0.98513 -0.00047 -0.06643 -0.10282 -0.16928 -1.15441 D15 2.14134 -0.00026 -0.07713 -0.06904 -0.14613 1.99521 D16 -0.98801 -0.00038 -0.06753 -0.09028 -0.15782 -1.14583 D17 2.14513 -0.00032 -0.07504 -0.07601 -0.15102 1.99411 D18 -3.11997 0.00010 -0.06990 -0.07653 -0.14644 3.01678 D19 0.01317 0.00015 -0.07740 -0.06225 -0.13964 -0.12647 D20 1.11367 -0.00053 -0.06835 -0.08968 -0.15805 0.95562 D21 -2.03638 -0.00047 -0.07585 -0.07541 -0.15125 -2.18763 D22 3.14096 0.00002 0.00772 -0.00953 -0.00178 3.13918 D23 -0.01059 0.00060 0.00466 0.02081 0.02550 0.01490 D24 -0.00946 0.00009 -0.00008 0.00543 0.00532 -0.00414 D25 3.12217 0.00067 -0.00314 0.03577 0.03261 -3.12841 D26 -3.13465 -0.00024 0.00909 -0.02463 -0.01549 3.13304 D27 -0.00719 0.00059 0.00441 0.01875 0.02320 0.01601 D28 -0.00885 -0.00001 -0.00204 0.01073 0.00864 -0.00021 D29 3.11861 0.00082 -0.00673 0.05411 0.04733 -3.11724 Item Value Threshold Converged? Maximum Force 0.002510 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.393944 0.001800 NO RMS Displacement 0.114286 0.001200 NO Predicted change in Energy=-3.697359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085585 0.440062 0.054152 2 1 0 -1.668889 -0.557750 0.131447 3 1 0 -3.163878 0.352634 0.169075 4 6 0 -1.530256 1.313038 1.206895 5 1 0 -0.451171 1.371173 1.120376 6 1 0 -1.920468 2.323061 1.100801 7 6 0 -1.921898 0.761920 2.553989 8 1 0 -2.977202 0.782325 2.771404 9 6 0 -1.083670 0.275101 3.443612 10 1 0 -1.418103 -0.103430 4.390920 11 1 0 -0.023172 0.247365 3.271268 12 6 0 -1.769391 1.040542 -1.291633 13 1 0 -2.253678 1.979832 -1.502786 14 6 0 -0.975026 0.501546 -2.191316 15 1 0 -0.790821 0.970533 -3.139284 16 1 0 -0.490339 -0.443977 -2.029581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084085 0.000000 3 H 1.087919 1.750773 0.000000 4 C 1.548964 2.162326 2.160594 0.000000 5 H 2.162200 2.486275 3.049782 1.084108 0.000000 6 H 2.160653 3.049920 2.509335 1.087965 1.750802 7 C 2.525781 2.770245 2.719898 1.507242 2.142306 8 H 2.880205 3.236797 2.644162 2.196133 3.074649 9 C 3.538287 3.465048 3.880188 2.505924 2.645534 10 H 4.421364 4.290968 4.591263 3.486685 3.715625 11 H 3.826292 3.635254 4.415735 2.769223 2.464237 12 C 1.507213 2.142381 2.133419 2.524694 2.768539 13 H 2.196179 3.074413 2.504268 2.882763 3.240443 14 C 2.505843 2.645521 3.222530 3.537603 3.463810 15 H 3.486524 3.715418 4.118063 4.421916 4.291920 16 H 2.769166 2.464136 3.551970 3.826657 3.635730 6 7 8 9 10 6 H 0.000000 7 C 2.132819 0.000000 8 H 2.506285 1.077661 0.000000 9 C 3.222286 1.315692 2.072342 0.000000 10 H 4.118872 2.092117 2.416234 1.073556 0.000000 11 H 3.552347 2.093899 3.043409 1.074769 1.822775 12 C 2.718716 3.858717 4.246616 4.845477 5.807192 13 H 2.647168 4.248625 4.497355 5.361144 6.306657 14 C 3.879409 4.845853 5.358744 5.640522 6.624813 15 H 4.591706 5.808289 6.304912 6.626002 7.632224 16 H 4.416001 4.951027 5.544164 5.552022 6.496118 11 12 13 14 15 11 H 0.000000 12 C 4.949593 0.000000 13 H 5.546908 1.077675 0.000000 14 C 5.550717 1.315661 2.072282 0.000000 15 H 6.496725 2.091965 2.415939 1.073556 0.000000 16 H 5.366116 2.093881 3.043308 1.074753 1.822792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554954 0.303330 0.540442 2 1 0 -0.447840 -0.579584 1.160304 3 1 0 -0.418214 1.170797 1.182603 4 6 0 0.554749 0.302833 -0.540228 5 1 0 0.447464 -0.580729 -1.159177 6 1 0 0.417947 1.169658 -1.183321 7 6 0 1.927980 0.348515 0.079393 8 1 0 2.162718 1.254348 0.613918 9 6 0 2.820444 -0.615702 0.009838 10 1 0 3.786817 -0.528786 0.469285 11 1 0 2.630921 -1.529600 -0.523077 12 6 0 -1.927406 0.347799 -0.080921 13 1 0 -2.164921 1.256175 -0.609904 14 6 0 -2.820043 -0.616132 -0.010209 15 1 0 -3.787838 -0.527724 -0.466366 16 1 0 -2.631679 -1.528413 0.525847 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4645125 1.4237202 1.3784198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3868440116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002484 -0.002642 -0.000024 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692507537 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735537 -0.001587875 -0.000139334 2 1 0.000396405 0.000427274 -0.000025315 3 1 0.000609131 0.000268980 -0.000191240 4 6 0.001162731 0.001665686 0.000420983 5 1 -0.000231671 -0.000516227 0.000034466 6 1 0.000060940 -0.000672399 0.000070771 7 6 -0.001200472 0.001119049 0.001117677 8 1 0.000327848 -0.000719150 -0.000157352 9 6 0.000888507 0.000472248 0.000935579 10 1 -0.000337534 -0.000458596 -0.000396492 11 1 -0.000171999 -0.000135365 -0.000567063 12 6 -0.002342162 0.000136773 -0.001492472 13 1 0.001186402 0.000248601 0.000365826 14 6 -0.000358963 -0.001183297 -0.001135605 15 1 0.000409126 0.000565619 0.000450814 16 1 0.000337247 0.000368680 0.000708757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342162 RMS 0.000789448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689783 RMS 0.000460702 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= -2.64D-04 DEPred=-3.70D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.4000D+00 1.6236D+00 Trust test= 7.14D-01 RLast= 5.41D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00238 0.01260 0.01580 Eigenvalues --- 0.02660 0.02683 0.02772 0.03542 0.04054 Eigenvalues --- 0.04071 0.05327 0.05359 0.08986 0.09196 Eigenvalues --- 0.12624 0.12641 0.15420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16073 0.20636 0.21951 Eigenvalues --- 0.22001 0.23557 0.27454 0.28520 0.30241 Eigenvalues --- 0.36843 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37252 0.37549 Eigenvalues --- 0.53931 0.59349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.71325260D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76321 0.26452 -0.02773 Iteration 1 RMS(Cart)= 0.01342166 RMS(Int)= 0.00017781 Iteration 2 RMS(Cart)= 0.00022799 RMS(Int)= 0.00003409 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04862 -0.00024 0.00059 -0.00135 -0.00076 2.04786 R2 2.05587 -0.00065 0.00064 -0.00244 -0.00180 2.05407 R3 2.92712 0.00169 -0.00192 0.00588 0.00396 2.93108 R4 2.84822 0.00088 -0.00102 0.00469 0.00367 2.85189 R5 2.04867 -0.00026 0.00068 -0.00149 -0.00082 2.04785 R6 2.05596 -0.00065 0.00051 -0.00232 -0.00180 2.05415 R7 2.84827 0.00086 -0.00118 0.00474 0.00356 2.85183 R8 2.03648 -0.00037 0.00048 -0.00139 -0.00091 2.03557 R9 2.48630 0.00027 0.00045 0.00042 0.00087 2.48716 R10 2.02873 -0.00008 0.00008 -0.00045 -0.00037 2.02836 R11 2.03102 -0.00008 0.00030 -0.00042 -0.00012 2.03090 R12 2.03651 -0.00039 0.00046 -0.00142 -0.00096 2.03555 R13 2.48624 0.00032 0.00044 0.00045 0.00089 2.48713 R14 2.02873 -0.00008 0.00009 -0.00045 -0.00036 2.02837 R15 2.03099 -0.00007 0.00029 -0.00040 -0.00011 2.03088 A1 1.87494 0.00030 -0.00185 0.00560 0.00375 1.87869 A2 1.90484 -0.00028 0.00104 -0.00357 -0.00253 1.90232 A3 1.92807 -0.00022 0.00043 -0.00198 -0.00154 1.92653 A4 1.89866 -0.00013 0.00002 -0.00044 -0.00042 1.89824 A5 1.91163 -0.00019 -0.00094 0.00196 0.00102 1.91264 A6 1.94416 0.00051 0.00116 -0.00130 -0.00014 1.94402 A7 1.90465 -0.00018 0.00122 -0.00362 -0.00239 1.90226 A8 1.89869 -0.00012 0.00017 -0.00068 -0.00051 1.89819 A9 1.94539 0.00023 0.00129 -0.00265 -0.00137 1.94403 A10 1.87490 0.00024 -0.00194 0.00575 0.00381 1.87871 A11 1.92791 -0.00016 0.00072 -0.00232 -0.00159 1.92632 A12 1.91072 -0.00001 -0.00160 0.00384 0.00223 1.91295 A13 2.01289 0.00064 -0.00199 0.00586 0.00381 2.01670 A14 2.18226 -0.00083 0.00164 -0.00632 -0.00475 2.17751 A15 2.08803 0.00020 0.00035 0.00043 0.00071 2.08874 A16 2.12780 -0.00010 0.00070 -0.00186 -0.00117 2.12662 A17 2.12912 -0.00042 0.00173 -0.00426 -0.00254 2.12658 A18 2.02615 0.00054 -0.00242 0.00627 0.00384 2.02999 A19 2.01299 0.00063 -0.00208 0.00608 0.00386 2.01685 A20 2.18222 -0.00083 0.00181 -0.00648 -0.00481 2.17741 A21 2.08795 0.00021 0.00027 0.00058 0.00071 2.08866 A22 2.12758 -0.00007 0.00065 -0.00154 -0.00094 2.12664 A23 2.12916 -0.00043 0.00175 -0.00429 -0.00259 2.12657 A24 2.02620 0.00052 -0.00236 0.00618 0.00377 2.02997 D1 1.06175 -0.00017 0.00816 -0.01247 -0.00432 1.05743 D2 3.10240 -0.00005 0.00662 -0.00799 -0.00137 3.10103 D3 -1.07229 0.00000 0.00554 -0.00533 0.00021 -1.07208 D4 3.10254 -0.00004 0.00655 -0.00802 -0.00147 3.10107 D5 -1.13999 0.00008 0.00500 -0.00353 0.00147 -1.13853 D6 0.96850 0.00012 0.00393 -0.00088 0.00305 0.97155 D7 -1.07182 -0.00004 0.00612 -0.00669 -0.00057 -1.07239 D8 0.96883 0.00008 0.00458 -0.00221 0.00237 0.97120 D9 3.07733 0.00013 0.00351 0.00045 0.00396 3.08128 D10 3.00867 0.00056 0.03062 0.00600 0.03664 3.04531 D11 -0.12490 -0.00020 0.02401 -0.02026 0.00373 -0.12117 D12 0.94681 0.00045 0.03320 -0.00087 0.03235 0.97915 D13 -2.18676 -0.00031 0.02659 -0.02713 -0.00056 -2.18732 D14 -1.15441 0.00040 0.03305 -0.00077 0.03229 -1.12212 D15 1.99521 -0.00035 0.02644 -0.02704 -0.00062 1.99459 D16 -1.14583 0.00026 0.03022 -0.00693 0.02329 -1.12253 D17 1.99411 -0.00022 0.02781 -0.02592 0.00189 1.99600 D18 3.01678 0.00044 0.02727 0.00106 0.02834 3.04512 D19 -0.12647 -0.00004 0.02487 -0.01792 0.00694 -0.11953 D20 0.95562 0.00025 0.03019 -0.00694 0.02326 0.97888 D21 -2.18763 -0.00023 0.02778 -0.02592 0.00186 -2.18577 D22 3.13918 0.00077 0.00124 0.02146 0.02269 -3.12132 D23 0.01490 -0.00007 -0.00554 0.01068 0.00513 0.02003 D24 -0.00414 0.00027 -0.00127 0.00172 0.00047 -0.00367 D25 -3.12841 -0.00057 -0.00805 -0.00905 -0.01710 3.13768 D26 3.13304 0.00105 0.00463 0.02909 0.03369 -3.11645 D27 0.01601 -0.00023 -0.00503 0.01149 0.00644 0.02245 D28 -0.00021 0.00027 -0.00226 0.00175 -0.00049 -0.00070 D29 -3.11724 -0.00102 -0.01192 -0.01584 -0.02774 3.13821 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.041054 0.001800 NO RMS Displacement 0.013514 0.001200 NO Predicted change in Energy=-1.032211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092679 0.441383 0.054215 2 1 0 -1.672871 -0.554524 0.133577 3 1 0 -3.169949 0.354987 0.170505 4 6 0 -1.535223 1.317520 1.206351 5 1 0 -0.456577 1.372261 1.117585 6 1 0 -1.926208 2.326098 1.099143 7 6 0 -1.923862 0.764578 2.555673 8 1 0 -2.979588 0.760600 2.769549 9 6 0 -1.077856 0.281916 3.440863 10 1 0 -1.408088 -0.117160 4.380963 11 1 0 -0.018232 0.265399 3.262216 12 6 0 -1.775787 1.039405 -1.294674 13 1 0 -2.232379 1.993399 -1.498906 14 6 0 -0.980423 0.492849 -2.189595 15 1 0 -0.769536 0.971009 -3.127147 16 1 0 -0.504291 -0.455747 -2.020977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083682 0.000000 3 H 1.086968 1.752088 0.000000 4 C 1.551062 2.162022 2.161429 0.000000 5 H 2.161971 2.481963 3.048637 1.083675 0.000000 6 H 2.161420 3.048684 2.508892 1.087010 1.752130 7 C 2.527894 2.769400 2.722044 1.509124 2.142499 8 H 2.874291 3.222640 2.637383 2.199986 3.077125 9 C 3.539023 3.462920 3.882967 2.504936 2.640542 10 H 4.416037 4.278047 4.588576 3.486062 3.711251 11 H 3.824340 3.632972 4.415883 2.763114 2.452903 12 C 1.509156 2.142686 2.135150 2.527914 2.769495 13 H 2.200103 3.077330 2.519993 2.874240 3.222624 14 C 2.504883 2.640757 3.222281 3.538408 3.461967 15 H 3.486011 3.711547 4.125042 4.414244 4.275125 16 H 2.763013 2.453047 3.544801 3.823996 3.632418 6 7 8 9 10 6 H 0.000000 7 C 2.135375 0.000000 8 H 2.520049 1.077179 0.000000 9 C 3.222116 1.316150 2.072773 0.000000 10 H 4.124111 2.091690 2.415932 1.073360 0.000000 11 H 3.544818 2.092799 3.042626 1.074705 1.824732 12 C 2.721868 3.862982 4.247915 4.846257 5.803938 13 H 2.637099 4.247917 4.505310 5.353823 6.301331 14 C 3.882152 4.845769 5.353639 5.635249 6.612657 15 H 4.586468 5.802545 6.300764 6.611253 7.613381 16 H 4.415389 4.944705 5.527724 5.541193 6.474282 11 12 13 14 15 11 H 0.000000 12 C 4.945031 0.000000 13 H 5.527813 1.077168 0.000000 14 C 5.540739 1.316134 2.072702 0.000000 15 H 6.471963 2.091692 2.415856 1.073366 0.000000 16 H 5.354292 2.092772 3.042558 1.074695 1.824719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555494 0.308222 0.541239 2 1 0 -0.447331 -0.575796 1.158637 3 1 0 -0.418676 1.175909 1.181471 4 6 0 0.555286 0.306931 -0.541332 5 1 0 0.447083 -0.578582 -1.156564 6 1 0 0.418376 1.173102 -1.183666 7 6 0 1.929699 0.349839 0.080442 8 1 0 2.160722 1.243532 0.635652 9 6 0 2.817740 -0.618688 0.005691 10 1 0 3.776785 -0.545744 0.482153 11 1 0 2.622590 -1.526378 -0.535608 12 6 0 -1.929923 0.350048 -0.080652 13 1 0 -2.160758 1.242336 -0.638173 14 6 0 -2.817499 -0.618814 -0.005001 15 1 0 -3.774891 -0.548623 -0.485198 16 1 0 -2.622762 -1.524982 0.538971 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3780980 1.4249430 1.3794937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3453508441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000331 0.000035 -0.000004 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692594310 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805188 -0.000550908 -0.000570542 2 1 0.000056513 0.000059628 -0.000137597 3 1 0.000033934 -0.000038006 0.000015853 4 6 0.000195455 0.000791505 0.000449894 5 1 -0.000020202 -0.000060364 0.000119097 6 1 0.000047451 -0.000054370 0.000048112 7 6 0.000041699 -0.000385438 -0.000219939 8 1 0.000116072 0.000126526 -0.000024978 9 6 0.000039877 -0.000133683 -0.000079295 10 1 0.000004408 0.000117430 0.000085451 11 1 -0.000089008 0.000117481 -0.000010173 12 6 0.000516052 0.000159487 0.000288558 13 1 -0.000045737 -0.000135755 0.000058174 14 6 0.000282145 0.000095051 0.000115947 15 1 -0.000262533 -0.000148398 -0.000166353 16 1 -0.000110939 0.000039814 0.000027791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805188 RMS 0.000255379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687363 RMS 0.000131564 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= -8.68D-05 DEPred=-1.03D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 2.7305D+00 2.7580D-01 Trust test= 8.41D-01 RLast= 9.19D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00239 0.01261 0.01674 Eigenvalues --- 0.02681 0.02686 0.02839 0.03854 0.04083 Eigenvalues --- 0.04268 0.05217 0.05368 0.08972 0.09207 Eigenvalues --- 0.12547 0.12637 0.14856 0.15997 0.16000 Eigenvalues --- 0.16000 0.16018 0.16054 0.20331 0.21962 Eigenvalues --- 0.22002 0.23622 0.27835 0.28505 0.29061 Eigenvalues --- 0.36598 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37251 0.37516 Eigenvalues --- 0.53930 0.59235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.66845353D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85619 0.14154 -0.05853 0.06080 Iteration 1 RMS(Cart)= 0.01261702 RMS(Int)= 0.00007670 Iteration 2 RMS(Cart)= 0.00013972 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 -0.00004 0.00009 -0.00018 -0.00009 2.04777 R2 2.05407 -0.00003 0.00014 -0.00030 -0.00016 2.05391 R3 2.93108 0.00069 -0.00058 0.00286 0.00228 2.93336 R4 2.85189 -0.00021 0.00039 -0.00055 -0.00016 2.85173 R5 2.04785 -0.00003 0.00007 -0.00015 -0.00007 2.04778 R6 2.05415 -0.00007 0.00015 -0.00042 -0.00027 2.05388 R7 2.85183 -0.00019 0.00042 -0.00055 -0.00013 2.85170 R8 2.03557 -0.00012 -0.00002 -0.00034 -0.00036 2.03521 R9 2.48716 -0.00007 -0.00030 0.00026 -0.00004 2.48713 R10 2.02836 0.00003 0.00000 0.00006 0.00005 2.02841 R11 2.03090 -0.00009 -0.00002 -0.00020 -0.00022 2.03067 R12 2.03555 -0.00011 -0.00001 -0.00034 -0.00035 2.03520 R13 2.48713 -0.00003 -0.00030 0.00034 0.00003 2.48716 R14 2.02837 0.00003 0.00000 0.00005 0.00005 2.02842 R15 2.03088 -0.00008 -0.00002 -0.00018 -0.00020 2.03068 A1 1.87869 -0.00001 0.00003 0.00048 0.00052 1.87921 A2 1.90232 0.00013 0.00023 0.00006 0.00029 1.90261 A3 1.92653 -0.00009 -0.00053 -0.00150 -0.00203 1.92450 A4 1.89824 0.00004 0.00001 0.00073 0.00074 1.89899 A5 1.91264 0.00013 -0.00029 0.00097 0.00069 1.91333 A6 1.94402 -0.00018 0.00053 -0.00068 -0.00015 1.94387 A7 1.90226 0.00011 0.00020 0.00024 0.00043 1.90269 A8 1.89819 0.00006 0.00001 0.00078 0.00079 1.89898 A9 1.94403 -0.00013 0.00053 -0.00057 -0.00005 1.94398 A10 1.87871 -0.00001 0.00007 0.00039 0.00047 1.87918 A11 1.92632 -0.00008 -0.00058 -0.00115 -0.00173 1.92459 A12 1.91295 0.00006 -0.00024 0.00037 0.00013 1.91308 A13 2.01670 -0.00003 0.00011 -0.00008 0.00005 2.01676 A14 2.17751 -0.00004 0.00004 -0.00044 -0.00038 2.17713 A15 2.08874 0.00008 -0.00013 0.00053 0.00042 2.08916 A16 2.12662 0.00005 -0.00014 0.00035 0.00021 2.12683 A17 2.12658 -0.00010 -0.00008 -0.00062 -0.00069 2.12588 A18 2.02999 0.00005 0.00020 0.00028 0.00049 2.03047 A19 2.01685 -0.00007 0.00014 -0.00030 -0.00012 2.01673 A20 2.17741 -0.00001 0.00000 -0.00029 -0.00025 2.17716 A21 2.08866 0.00008 -0.00012 0.00057 0.00049 2.08915 A22 2.12664 0.00005 -0.00015 0.00036 0.00022 2.12686 A23 2.12657 -0.00010 -0.00008 -0.00062 -0.00069 2.12588 A24 2.02997 0.00005 0.00020 0.00026 0.00047 2.03044 D1 1.05743 -0.00012 0.00062 0.00417 0.00479 1.06223 D2 3.10103 -0.00004 0.00083 0.00521 0.00604 3.10707 D3 -1.07208 -0.00001 0.00087 0.00583 0.00670 -1.06538 D4 3.10107 -0.00005 0.00080 0.00520 0.00600 3.10706 D5 -1.13853 0.00004 0.00101 0.00624 0.00725 -1.13128 D6 0.97155 0.00006 0.00105 0.00685 0.00790 0.97946 D7 -1.07239 0.00002 0.00079 0.00646 0.00725 -1.06514 D8 0.97120 0.00011 0.00099 0.00750 0.00850 0.97970 D9 3.08128 0.00014 0.00104 0.00812 0.00916 3.09044 D10 3.04531 -0.00006 0.01088 0.00038 0.01126 3.05657 D11 -0.12117 0.00012 0.01805 -0.00040 0.01765 -0.10352 D12 0.97915 -0.00007 0.01133 0.00010 0.01143 0.99059 D13 -2.18732 0.00011 0.01850 -0.00068 0.01782 -2.16951 D14 -1.12212 -0.00008 0.01117 -0.00103 0.01014 -1.11198 D15 1.99459 0.00009 0.01833 -0.00180 0.01653 2.01111 D16 -1.12253 -0.00005 0.01269 -0.00114 0.01156 -1.11098 D17 1.99600 0.00007 0.01749 -0.00063 0.01686 2.01286 D18 3.04512 -0.00005 0.01249 -0.00027 0.01222 3.05734 D19 -0.11953 0.00008 0.01729 0.00024 0.01752 -0.10201 D20 0.97888 -0.00002 0.01288 -0.00028 0.01260 0.99148 D21 -2.18577 0.00010 0.01769 0.00022 0.01791 -2.16786 D22 -3.12132 -0.00019 -0.00505 -0.00031 -0.00536 -3.12668 D23 0.02003 0.00002 -0.00188 -0.00051 -0.00239 0.01764 D24 -0.00367 -0.00006 -0.00006 0.00021 0.00015 -0.00352 D25 3.13768 0.00015 0.00311 0.00000 0.00312 3.14080 D26 -3.11645 -0.00039 -0.00692 -0.00401 -0.01093 -3.12738 D27 0.02245 -0.00004 -0.00200 -0.00319 -0.00519 0.01726 D28 -0.00070 -0.00021 0.00052 -0.00483 -0.00431 -0.00501 D29 3.13821 0.00014 0.00544 -0.00401 0.00143 3.13964 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.046010 0.001800 NO RMS Displacement 0.012605 0.001200 NO Predicted change in Energy=-8.534858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093260 0.444725 0.051337 2 1 0 -1.675902 -0.552308 0.128766 3 1 0 -3.171230 0.360651 0.161925 4 6 0 -1.537992 1.316676 1.209313 5 1 0 -0.459364 1.373838 1.122360 6 1 0 -1.930999 2.324939 1.108153 7 6 0 -1.924961 0.754906 2.555386 8 1 0 -2.981245 0.736253 2.764718 9 6 0 -1.075535 0.286454 3.444896 10 1 0 -1.403439 -0.115557 4.384593 11 1 0 -0.015124 0.287838 3.270940 12 6 0 -1.767063 1.044868 -1.294290 13 1 0 -2.211079 2.005432 -1.494438 14 6 0 -0.983070 0.488802 -2.193400 15 1 0 -0.772140 0.963749 -3.132604 16 1 0 -0.521146 -0.467290 -2.028314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086884 1.752313 0.000000 4 C 1.552266 2.163262 2.162977 0.000000 5 H 2.163322 2.485405 3.050115 1.083636 0.000000 6 H 2.162959 3.050053 2.508375 1.086867 1.752285 7 C 2.528794 2.767549 2.727138 1.509054 2.141172 8 H 2.869833 3.211317 2.636608 2.199808 3.076319 9 C 3.546415 3.472850 3.895554 2.504607 2.637470 10 H 4.423446 4.286846 4.602476 3.485943 3.708334 11 H 3.835246 3.652025 4.430833 2.761873 2.448089 12 C 1.509069 2.141114 2.135509 2.528711 2.767399 13 H 2.199797 3.076238 2.524030 2.870139 3.211705 14 C 2.504657 2.637495 3.217456 3.545669 3.471574 15 H 3.486004 3.708335 4.119864 4.423045 4.286108 16 H 2.761931 2.448200 3.536323 3.833893 3.649702 6 7 8 9 10 6 H 0.000000 7 C 2.135304 0.000000 8 H 2.524113 1.076988 0.000000 9 C 3.216770 1.316131 2.072846 0.000000 10 H 4.119393 2.091815 2.416412 1.073389 0.000000 11 H 3.535252 2.092283 3.042238 1.074586 1.824931 12 C 2.727121 3.863809 4.247944 4.849050 5.807626 13 H 2.637045 4.248147 4.510474 5.351763 6.301895 14 C 3.894896 4.848602 5.351342 5.642684 6.619059 15 H 4.602152 5.807395 6.301611 6.619236 7.620478 16 H 4.429633 4.947198 5.520304 5.552613 6.482865 11 12 13 14 15 11 H 0.000000 12 C 4.948102 0.000000 13 H 5.520975 1.076983 0.000000 14 C 5.553045 1.316150 2.072853 0.000000 15 H 6.483463 2.091853 2.416451 1.073392 0.000000 16 H 5.376650 2.092300 3.042244 1.074588 1.824918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558692 0.310983 0.538727 2 1 0 -0.452613 -0.571502 1.158587 3 1 0 -0.427832 1.180534 1.177534 4 6 0 0.558467 0.309203 -0.538994 5 1 0 0.452170 -0.575066 -1.156277 6 1 0 0.427883 1.176885 -1.180364 7 6 0 1.929715 0.346023 0.089947 8 1 0 2.156569 1.232430 0.658034 9 6 0 2.821510 -0.617872 0.001585 10 1 0 3.780061 -0.548437 0.479625 11 1 0 2.630551 -1.516759 -0.555436 12 6 0 -1.929879 0.346036 -0.090485 13 1 0 -2.156857 1.231119 -0.660575 14 6 0 -2.821173 -0.618224 -0.000775 15 1 0 -3.779939 -0.549809 -0.478538 16 1 0 -2.629677 -1.516293 0.557383 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4069334 1.4218564 1.3773360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2857464324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000309 -0.000003 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692601862 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092731 -0.000020457 -0.000190464 2 1 0.000003643 0.000003774 0.000061746 3 1 0.000004603 0.000057580 0.000020209 4 6 0.000029308 -0.000026999 0.000212629 5 1 -0.000008796 -0.000015406 -0.000059298 6 1 -0.000051148 -0.000008157 -0.000046235 7 6 0.000062165 0.000021328 -0.000072077 8 1 -0.000032683 0.000015112 -0.000004275 9 6 -0.000042481 -0.000013161 -0.000019057 10 1 0.000014007 0.000007832 0.000004063 11 1 0.000000269 -0.000005504 0.000012598 12 6 0.000044969 -0.000037008 0.000083481 13 1 -0.000075707 -0.000000855 -0.000023746 14 6 -0.000052185 0.000026715 0.000024835 15 1 0.000037798 0.000011202 0.000022062 16 1 -0.000026494 -0.000015998 -0.000026474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212629 RMS 0.000055222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093299 RMS 0.000030141 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= -7.55D-06 DEPred=-8.53D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 2.7305D+00 1.7257D-01 Trust test= 8.85D-01 RLast= 5.75D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00246 0.01262 0.01668 Eigenvalues --- 0.02681 0.02686 0.02930 0.03903 0.04084 Eigenvalues --- 0.04564 0.05152 0.05366 0.08979 0.09350 Eigenvalues --- 0.12624 0.12751 0.15201 0.15955 0.15999 Eigenvalues --- 0.16000 0.16001 0.16052 0.20512 0.21966 Eigenvalues --- 0.22004 0.23646 0.27355 0.28501 0.28808 Eigenvalues --- 0.36605 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37238 0.37268 0.37559 Eigenvalues --- 0.53939 0.59245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.95541222D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80224 0.16349 0.04041 -0.01263 0.00648 Iteration 1 RMS(Cart)= 0.00256114 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 0.00000 0.00003 -0.00003 0.00000 2.04777 R2 2.05391 -0.00001 0.00006 -0.00008 -0.00001 2.05390 R3 2.93336 0.00000 -0.00054 0.00064 0.00011 2.93346 R4 2.85173 -0.00009 0.00002 -0.00037 -0.00035 2.85138 R5 2.04778 0.00000 0.00002 -0.00003 -0.00001 2.04776 R6 2.05388 0.00002 0.00009 -0.00006 0.00003 2.05391 R7 2.85170 -0.00008 0.00002 -0.00033 -0.00031 2.85139 R8 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R9 2.48713 -0.00002 -0.00005 0.00002 -0.00004 2.48709 R10 2.02841 0.00000 -0.00001 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.03520 0.00003 0.00008 0.00000 0.00007 2.03528 R13 2.48716 -0.00005 -0.00007 -0.00001 -0.00008 2.48708 R14 2.02842 -0.00001 0.00000 0.00000 -0.00001 2.02841 R15 2.03068 0.00000 0.00003 -0.00004 -0.00001 2.03067 A1 1.87921 0.00002 -0.00013 0.00033 0.00021 1.87942 A2 1.90261 -0.00004 -0.00001 -0.00011 -0.00012 1.90249 A3 1.92450 0.00006 0.00037 0.00033 0.00070 1.92520 A4 1.89899 -0.00004 -0.00014 -0.00036 -0.00050 1.89849 A5 1.91333 -0.00002 -0.00016 -0.00010 -0.00026 1.91307 A6 1.94387 0.00002 0.00005 -0.00008 -0.00003 1.94384 A7 1.90269 -0.00004 -0.00005 -0.00020 -0.00025 1.90244 A8 1.89898 -0.00004 -0.00015 -0.00033 -0.00048 1.89850 A9 1.94398 0.00000 0.00005 -0.00015 -0.00010 1.94388 A10 1.87918 0.00002 -0.00011 0.00034 0.00022 1.87940 A11 1.92459 0.00005 0.00030 0.00030 0.00060 1.92519 A12 1.91308 0.00001 -0.00005 0.00005 0.00000 1.91308 A13 2.01676 -0.00004 -0.00003 -0.00019 -0.00021 2.01655 A14 2.17713 0.00005 0.00013 0.00008 0.00022 2.17735 A15 2.08916 -0.00001 -0.00012 0.00011 -0.00001 2.08915 A16 2.12683 0.00001 -0.00005 0.00012 0.00007 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03047 -0.00002 -0.00009 -0.00003 -0.00012 2.03035 A19 2.01673 -0.00003 0.00001 -0.00018 -0.00016 2.01656 A20 2.17716 0.00003 0.00010 0.00005 0.00016 2.17732 A21 2.08915 0.00000 -0.00013 0.00014 0.00002 2.08917 A22 2.12686 0.00000 -0.00006 0.00009 0.00004 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03044 -0.00001 -0.00009 -0.00001 -0.00009 2.03035 D1 1.06223 0.00004 -0.00102 -0.00065 -0.00167 1.06055 D2 3.10707 0.00001 -0.00127 -0.00055 -0.00182 3.10525 D3 -1.06538 0.00000 -0.00140 -0.00080 -0.00219 -1.06757 D4 3.10706 0.00002 -0.00126 -0.00052 -0.00178 3.10529 D5 -1.13128 0.00000 -0.00150 -0.00042 -0.00192 -1.13320 D6 0.97946 -0.00002 -0.00163 -0.00066 -0.00230 0.97716 D7 -1.06514 -0.00002 -0.00151 -0.00094 -0.00245 -1.06759 D8 0.97970 -0.00004 -0.00176 -0.00083 -0.00259 0.97711 D9 3.09044 -0.00005 -0.00189 -0.00108 -0.00297 3.08747 D10 3.05657 0.00001 -0.00278 0.00070 -0.00208 3.05449 D11 -0.10352 0.00002 -0.00251 0.00113 -0.00138 -0.10490 D12 0.99059 -0.00004 -0.00275 0.00015 -0.00260 0.98799 D13 -2.16951 -0.00003 -0.00248 0.00058 -0.00190 -2.17140 D14 -1.11198 0.00000 -0.00251 0.00073 -0.00178 -1.11376 D15 2.01111 0.00002 -0.00224 0.00116 -0.00108 2.01004 D16 -1.11098 0.00000 -0.00238 -0.00034 -0.00272 -1.11370 D17 2.01286 0.00000 -0.00247 -0.00041 -0.00288 2.00998 D18 3.05734 0.00002 -0.00256 -0.00020 -0.00275 3.05458 D19 -0.10201 0.00002 -0.00264 -0.00026 -0.00291 -0.10492 D20 0.99148 -0.00005 -0.00257 -0.00082 -0.00339 0.98809 D21 -2.16786 -0.00004 -0.00266 -0.00089 -0.00354 -2.17141 D22 -3.12668 -0.00001 0.00008 -0.00010 -0.00002 -3.12669 D23 0.01764 0.00000 0.00034 -0.00016 0.00018 0.01782 D24 -0.00352 -0.00001 -0.00001 -0.00017 -0.00018 -0.00370 D25 3.14080 0.00000 0.00025 -0.00023 0.00002 3.14082 D26 -3.12738 0.00003 0.00069 0.00008 0.00077 -3.12662 D27 0.01726 0.00003 0.00084 -0.00028 0.00056 0.01782 D28 -0.00501 0.00005 0.00097 0.00052 0.00150 -0.00351 D29 3.13964 0.00004 0.00112 0.00017 0.00129 3.14093 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009682 0.001800 NO RMS Displacement 0.002562 0.001200 NO Predicted change in Energy=-4.832329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091853 0.443616 0.051770 2 1 0 -1.673386 -0.552934 0.129429 3 1 0 -3.169626 0.358736 0.163583 4 6 0 -1.536694 1.316600 1.209094 5 1 0 -0.458041 1.373248 1.122193 6 1 0 -1.929566 2.324769 1.106308 7 6 0 -1.924850 0.756612 2.555384 8 1 0 -2.981186 0.741376 2.764911 9 6 0 -1.076784 0.285699 3.444864 10 1 0 -1.405725 -0.114881 4.384809 11 1 0 -0.016398 0.283653 3.270783 12 6 0 -1.768062 1.044083 -1.294087 13 1 0 -2.215275 2.003178 -1.494376 14 6 0 -0.983285 0.489901 -2.193614 15 1 0 -0.773672 0.965499 -3.132778 16 1 0 -0.519147 -0.465183 -2.028932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086877 1.752439 0.000000 4 C 1.552321 2.163220 2.162652 0.000000 5 H 2.163183 2.484516 3.049731 1.083629 0.000000 6 H 2.162666 3.049770 2.508339 1.086885 1.752435 7 C 2.528624 2.768285 2.725524 1.508890 2.141449 8 H 2.870664 3.214242 2.636063 2.199547 3.076369 9 C 3.545193 3.471506 3.892573 2.504585 2.638259 10 H 4.422434 4.286233 4.599392 3.485894 3.709083 11 H 3.833425 3.648779 4.427547 2.762036 2.449226 12 C 1.508884 2.141454 2.135154 2.528579 2.768197 13 H 2.199553 3.076377 2.522659 2.870646 3.214205 14 C 2.504558 2.638232 3.217711 3.545153 3.471420 15 H 3.485872 3.709058 4.120043 4.422366 4.286100 16 H 2.762000 2.449181 3.537090 3.833401 3.648719 6 7 8 9 10 6 H 0.000000 7 C 2.135172 0.000000 8 H 2.522697 1.077023 0.000000 9 C 3.217746 1.316112 2.072855 0.000000 10 H 4.120057 2.091839 2.416470 1.073388 0.000000 11 H 3.537134 2.092290 3.042266 1.074582 1.824859 12 C 2.725461 3.863373 4.247207 4.848781 5.807267 13 H 2.636021 4.247214 4.507803 5.351821 6.301299 14 C 3.892515 4.848779 5.351805 5.642949 6.619657 15 H 4.599299 5.807239 6.301276 6.619621 7.621078 16 H 4.427511 4.948205 5.522532 5.553128 6.484197 11 12 13 14 15 11 H 0.000000 12 C 4.948194 0.000000 13 H 5.522550 1.077023 0.000000 14 C 5.553110 1.316108 2.072858 0.000000 15 H 6.484132 2.091834 2.416476 1.073388 0.000000 16 H 5.375917 2.092289 3.042270 1.074584 1.824859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558208 0.308661 0.539313 2 1 0 -0.451926 -0.575194 1.157183 3 1 0 -0.426013 1.176910 1.179601 4 6 0 0.558186 0.308661 -0.539282 5 1 0 0.451876 -0.575214 -1.157113 6 1 0 0.425969 1.176885 -1.179613 7 6 0 1.929654 0.346682 0.088714 8 1 0 2.156662 1.234313 0.654890 9 6 0 2.821481 -0.617311 0.002027 10 1 0 3.780285 -0.546804 0.479403 11 1 0 2.630441 -1.517376 -0.553050 12 6 0 -1.929641 0.346677 -0.088745 13 1 0 -2.156661 1.234323 -0.654893 14 6 0 -2.821466 -0.617309 -0.002030 15 1 0 -3.780227 -0.546864 -0.479498 16 1 0 -2.630443 -1.517343 0.553109 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4177742 1.4219164 1.3774380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2955317390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000532 -0.000037 0.000015 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602352 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015618 -0.000016526 -0.000067079 2 1 -0.000002546 0.000009551 0.000012607 3 1 -0.000005655 0.000002142 0.000011957 4 6 0.000017994 0.000019125 0.000071055 5 1 -0.000006100 0.000000836 -0.000010004 6 1 -0.000004752 -0.000002712 -0.000011064 7 6 0.000020146 -0.000002567 -0.000020705 8 1 -0.000006983 0.000005368 0.000000110 9 6 -0.000011649 -0.000003810 0.000006380 10 1 0.000001770 -0.000000635 -0.000003315 11 1 0.000005419 0.000001159 0.000002111 12 6 0.000001343 -0.000027202 0.000014954 13 1 -0.000001759 0.000007059 0.000003641 14 6 0.000009240 0.000014906 -0.000009209 15 1 -0.000002902 -0.000003894 -0.000000099 16 1 0.000002052 -0.000002802 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071055 RMS 0.000017140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040865 RMS 0.000008250 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.89D-07 DEPred=-4.83D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.13D-02 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00257 0.01270 0.01706 Eigenvalues --- 0.02683 0.02686 0.03034 0.03949 0.04114 Eigenvalues --- 0.04594 0.05162 0.05369 0.08642 0.08985 Eigenvalues --- 0.12626 0.12719 0.15037 0.15932 0.15999 Eigenvalues --- 0.16000 0.16002 0.16031 0.20222 0.21929 Eigenvalues --- 0.22028 0.23651 0.26687 0.28547 0.29033 Eigenvalues --- 0.36587 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37315 0.37549 Eigenvalues --- 0.53982 0.59380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.16740244D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04415 -0.04732 0.00309 0.00208 -0.00199 Iteration 1 RMS(Cart)= 0.00055847 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 -0.00001 0.00000 -0.00002 -0.00003 2.04774 R2 2.05390 0.00001 0.00000 0.00002 0.00002 2.05392 R3 2.93346 0.00004 0.00001 0.00018 0.00019 2.93365 R4 2.85138 -0.00001 -0.00001 -0.00006 -0.00007 2.85131 R5 2.04776 -0.00001 -0.00001 -0.00001 -0.00002 2.04774 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.85139 -0.00002 -0.00001 -0.00008 -0.00009 2.85130 R8 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R9 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R10 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R11 2.03067 0.00001 0.00000 0.00002 0.00001 2.03068 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48708 0.00001 -0.00001 0.00002 0.00001 2.48709 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87942 0.00000 0.00002 0.00000 0.00002 1.87944 A2 1.90249 -0.00001 -0.00001 -0.00012 -0.00013 1.90236 A3 1.92520 0.00001 0.00004 0.00008 0.00012 1.92531 A4 1.89849 -0.00001 -0.00002 -0.00007 -0.00009 1.89839 A5 1.91307 0.00001 -0.00001 0.00011 0.00011 1.91318 A6 1.94384 0.00000 -0.00001 -0.00001 -0.00002 1.94381 A7 1.90244 0.00000 -0.00002 -0.00005 -0.00007 1.90237 A8 1.89850 -0.00001 -0.00002 -0.00009 -0.00012 1.89838 A9 1.94388 -0.00001 -0.00002 -0.00005 -0.00007 1.94382 A10 1.87940 0.00000 0.00002 0.00001 0.00003 1.87944 A11 1.92519 0.00001 0.00003 0.00010 0.00013 1.92532 A12 1.91308 0.00001 0.00001 0.00008 0.00009 1.91317 A13 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A14 2.17735 0.00002 0.00000 0.00009 0.00009 2.17743 A15 2.08915 0.00000 0.00000 -0.00001 -0.00001 2.08914 A16 2.12690 0.00000 0.00000 0.00001 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03035 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.01656 -0.00002 0.00001 -0.00010 -0.00009 2.01647 A20 2.17732 0.00002 0.00000 0.00012 0.00012 2.17744 A21 2.08917 -0.00001 0.00000 -0.00002 -0.00003 2.08914 A22 2.12690 0.00000 0.00000 0.00001 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03035 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 1.06055 0.00001 -0.00016 0.00042 0.00026 1.06082 D2 3.10525 0.00000 -0.00016 0.00036 0.00020 3.10545 D3 -1.06757 0.00000 -0.00017 0.00036 0.00019 -1.06738 D4 3.10529 0.00000 -0.00015 0.00032 0.00017 3.10545 D5 -1.13320 -0.00001 -0.00015 0.00025 0.00010 -1.13310 D6 0.97716 0.00000 -0.00017 0.00026 0.00009 0.97725 D7 -1.06759 0.00000 -0.00018 0.00041 0.00022 -1.06736 D8 0.97711 0.00000 -0.00018 0.00034 0.00016 0.97727 D9 3.08747 0.00000 -0.00020 0.00034 0.00015 3.08762 D10 3.05449 0.00001 -0.00045 -0.00008 -0.00053 3.05397 D11 -0.10490 0.00000 -0.00039 -0.00035 -0.00074 -0.10564 D12 0.98799 0.00000 -0.00049 -0.00020 -0.00069 0.98730 D13 -2.17140 -0.00001 -0.00043 -0.00047 -0.00090 -2.17231 D14 -1.11376 0.00000 -0.00045 -0.00018 -0.00063 -1.11439 D15 2.01004 0.00000 -0.00039 -0.00045 -0.00084 2.00919 D16 -1.11370 0.00000 -0.00047 -0.00023 -0.00070 -1.11441 D17 2.00998 0.00000 -0.00048 -0.00023 -0.00071 2.00927 D18 3.05458 0.00000 -0.00045 -0.00020 -0.00066 3.05392 D19 -0.10492 0.00000 -0.00046 -0.00020 -0.00066 -0.10558 D20 0.98809 -0.00001 -0.00051 -0.00033 -0.00083 0.98726 D21 -2.17141 -0.00001 -0.00051 -0.00033 -0.00084 -2.17225 D22 -3.12669 0.00000 0.00001 0.00008 0.00009 -3.12660 D23 0.01782 0.00000 0.00007 0.00006 0.00012 0.01795 D24 -0.00370 0.00000 0.00000 0.00009 0.00009 -0.00361 D25 3.14082 0.00000 0.00006 0.00006 0.00012 3.14093 D26 -3.12662 0.00000 0.00003 -0.00001 0.00003 -3.12659 D27 0.01782 0.00000 0.00009 0.00008 0.00017 0.01799 D28 -0.00351 0.00000 0.00010 -0.00029 -0.00020 -0.00371 D29 3.14093 0.00000 0.00015 -0.00020 -0.00005 3.14088 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-2.236183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0046 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.3056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7752 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.611 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0019 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7759 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3763 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6819 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3051 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6115 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5396 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.7529 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6997 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8624 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8067 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3307 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5405 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.7514 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7004 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8068 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3306 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.7653 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.9179 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -61.1674 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 177.9199 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.9275 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 55.9871 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -61.1682 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 55.9844 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 176.8991 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 175.0095 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -6.0103 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 56.6076 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -124.4121 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -63.8137 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 115.1665 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8105 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 115.1635 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 175.0147 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -6.0113 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.6136 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -124.4123 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -179.1462 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 1.0212 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.212 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.9555 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -179.1419 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 1.0211 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2011 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091853 0.443616 0.051770 2 1 0 -1.673386 -0.552934 0.129429 3 1 0 -3.169626 0.358736 0.163583 4 6 0 -1.536694 1.316600 1.209094 5 1 0 -0.458041 1.373248 1.122193 6 1 0 -1.929566 2.324769 1.106308 7 6 0 -1.924850 0.756612 2.555384 8 1 0 -2.981186 0.741376 2.764911 9 6 0 -1.076784 0.285699 3.444864 10 1 0 -1.405725 -0.114881 4.384809 11 1 0 -0.016398 0.283653 3.270783 12 6 0 -1.768062 1.044083 -1.294087 13 1 0 -2.215275 2.003178 -1.494376 14 6 0 -0.983285 0.489901 -2.193614 15 1 0 -0.773672 0.965499 -3.132778 16 1 0 -0.519147 -0.465183 -2.028932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086877 1.752439 0.000000 4 C 1.552321 2.163220 2.162652 0.000000 5 H 2.163183 2.484516 3.049731 1.083629 0.000000 6 H 2.162666 3.049770 2.508339 1.086885 1.752435 7 C 2.528624 2.768285 2.725524 1.508890 2.141449 8 H 2.870664 3.214242 2.636063 2.199547 3.076369 9 C 3.545193 3.471506 3.892573 2.504585 2.638259 10 H 4.422434 4.286233 4.599392 3.485894 3.709083 11 H 3.833425 3.648779 4.427547 2.762036 2.449226 12 C 1.508884 2.141454 2.135154 2.528579 2.768197 13 H 2.199553 3.076377 2.522659 2.870646 3.214205 14 C 2.504558 2.638232 3.217711 3.545153 3.471420 15 H 3.485872 3.709058 4.120043 4.422366 4.286100 16 H 2.762000 2.449181 3.537090 3.833401 3.648719 6 7 8 9 10 6 H 0.000000 7 C 2.135172 0.000000 8 H 2.522697 1.077023 0.000000 9 C 3.217746 1.316112 2.072855 0.000000 10 H 4.120057 2.091839 2.416470 1.073388 0.000000 11 H 3.537134 2.092290 3.042266 1.074582 1.824859 12 C 2.725461 3.863373 4.247207 4.848781 5.807267 13 H 2.636021 4.247214 4.507803 5.351821 6.301299 14 C 3.892515 4.848779 5.351805 5.642949 6.619657 15 H 4.599299 5.807239 6.301276 6.619621 7.621078 16 H 4.427511 4.948205 5.522532 5.553128 6.484197 11 12 13 14 15 11 H 0.000000 12 C 4.948194 0.000000 13 H 5.522550 1.077023 0.000000 14 C 5.553110 1.316108 2.072858 0.000000 15 H 6.484132 2.091834 2.416476 1.073388 0.000000 16 H 5.375917 2.092289 3.042270 1.074584 1.824859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558208 0.308661 0.539313 2 1 0 -0.451926 -0.575194 1.157183 3 1 0 -0.426013 1.176910 1.179601 4 6 0 0.558186 0.308661 -0.539282 5 1 0 0.451876 -0.575214 -1.157113 6 1 0 0.425969 1.176885 -1.179613 7 6 0 1.929654 0.346682 0.088714 8 1 0 2.156662 1.234313 0.654890 9 6 0 2.821481 -0.617311 0.002027 10 1 0 3.780285 -0.546804 0.479403 11 1 0 2.630441 -1.517376 -0.553050 12 6 0 -1.929641 0.346677 -0.088745 13 1 0 -2.156661 1.234323 -0.654893 14 6 0 -2.821466 -0.617309 -0.002030 15 1 0 -3.780227 -0.546864 -0.479498 16 1 0 -2.630443 -1.517343 0.553109 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4177742 1.4219164 1.3774380 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54877 -0.51609 -0.50736 -0.48285 Alpha occ. eigenvalues -- -0.46331 -0.37324 -0.35182 Alpha virt. eigenvalues -- 0.18369 0.19668 0.27888 0.29808 0.30484 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35884 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52700 Alpha virt. eigenvalues -- 0.60497 0.60504 0.86233 0.89314 0.93992 Alpha virt. eigenvalues -- 0.95003 0.97505 0.99923 1.01449 1.02003 Alpha virt. eigenvalues -- 1.08617 1.10576 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16555 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36631 1.38631 1.39103 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64191 1.73393 Alpha virt. eigenvalues -- 1.73436 1.79832 1.99838 2.14836 2.23383 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464878 0.389224 0.385499 0.233646 -0.042665 -0.050090 2 H 0.389224 0.488036 -0.022515 -0.042659 -0.001121 0.003074 3 H 0.385499 -0.022515 0.512179 -0.050092 0.003074 -0.000965 4 C 0.233646 -0.042659 -0.050092 5.464875 0.389220 0.385501 5 H -0.042665 -0.001121 0.003074 0.389220 0.488046 -0.022516 6 H -0.050090 0.003074 -0.000965 0.385501 -0.022516 0.512175 7 C -0.081842 0.000413 0.000337 0.272594 -0.047386 -0.048112 8 H -0.000070 0.000191 0.001577 -0.040289 0.002134 -0.000486 9 C 0.000823 0.000841 0.000192 -0.079770 0.001737 0.000963 10 H -0.000068 -0.000009 0.000000 0.002631 0.000057 -0.000062 11 H 0.000055 0.000054 0.000004 -0.001870 0.002201 0.000058 12 C 0.272591 -0.047386 -0.048114 -0.081853 0.000413 0.000337 13 H -0.040287 0.002134 -0.000486 -0.000071 0.000191 0.001577 14 C -0.079776 0.001737 0.000963 0.000823 0.000841 0.000192 15 H 0.002631 0.000057 -0.000062 -0.000068 -0.000009 0.000000 16 H -0.001871 0.002201 0.000058 0.000055 0.000054 0.000004 7 8 9 10 11 12 1 C -0.081842 -0.000070 0.000823 -0.000068 0.000055 0.272591 2 H 0.000413 0.000191 0.000841 -0.000009 0.000054 -0.047386 3 H 0.000337 0.001577 0.000192 0.000000 0.000004 -0.048114 4 C 0.272594 -0.040289 -0.079770 0.002631 -0.001870 -0.081853 5 H -0.047386 0.002134 0.001737 0.000057 0.002201 0.000413 6 H -0.048112 -0.000486 0.000963 -0.000062 0.000058 0.000337 7 C 5.269473 0.397883 0.545292 -0.051325 -0.054734 0.004569 8 H 0.397883 0.460065 -0.040748 -0.002132 0.002314 -0.000063 9 C 0.545292 -0.040748 5.194364 0.396080 0.399771 -0.000035 10 H -0.051325 -0.002132 0.396080 0.466465 -0.021613 0.000001 11 H -0.054734 0.002314 0.399771 -0.021613 0.468200 -0.000002 12 C 0.004569 -0.000063 -0.000035 0.000001 -0.000002 5.269493 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 0.397884 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545290 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051326 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054734 13 14 15 16 1 C -0.040287 -0.079776 0.002631 -0.001871 2 H 0.002134 0.001737 0.000057 0.002201 3 H -0.000486 0.000963 -0.000062 0.000058 4 C -0.000071 0.000823 -0.000068 0.000055 5 H 0.000191 0.000841 -0.000009 0.000054 6 H 0.001577 0.000192 0.000000 0.000004 7 C -0.000063 -0.000035 0.000001 -0.000002 8 H 0.000002 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397884 0.545290 -0.051326 -0.054734 13 H 0.460056 -0.040746 -0.002132 0.002313 14 C -0.040746 5.194366 0.396080 0.399773 15 H -0.002132 0.396080 0.466466 -0.021613 16 H 0.002313 0.399773 -0.021613 0.468200 Mulliken charges: 1 1 C -0.452677 2 H 0.225729 3 H 0.218351 4 C -0.452671 5 H 0.225730 6 H 0.218351 7 C -0.207062 8 H 0.219623 9 C -0.419510 10 H 0.209977 11 H 0.205564 12 C -0.207064 13 H 0.219627 14 C -0.419507 15 H 0.209976 16 H 0.205564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008596 4 C -0.008590 7 C 0.012561 9 C -0.003969 12 C 0.012563 14 C -0.003968 Electronic spatial extent (au): = 894.9900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1937 YY= -37.1329 ZZ= -40.7026 XY= 0.0000 XZ= 1.8687 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1840 YY= 1.8768 ZZ= -1.6928 XY= 0.0000 XZ= 1.8687 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 0.0830 ZZZ= 0.0001 XYY= -0.0002 XXY= -4.8111 XXZ= -0.0005 XZZ= -0.0006 YZZ= 0.7238 YYZ= 0.0000 XYZ= 5.0263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3829 YYYY= -120.6224 ZZZZ= -94.9171 XXXY= 0.0012 XXXZ= 41.5679 YYYX= -0.0008 YYYZ= -0.0001 ZZZX= 1.2332 ZZZY= -0.0003 XXYY= -185.2695 XXZZ= -198.7107 YYZZ= -33.6374 XXYZ= 0.0004 YYXZ= -1.9426 ZZXY= 0.0005 N-N= 2.132955317390D+02 E-N=-9.647717775462D+02 KE= 2.312829506808D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|SHP13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ant i||0,1|C,-2.0918531824,0.4436164927,0.0517696269|H,-1.6733856835,-0.55 29339427,0.129428528|H,-3.1696256835,0.3587355915,0.1635832253|C,-1.53 66936323,1.3166004914,1.2090936253|H,-0.458041321,1.3732484431,1.12219 26358|H,-1.9295662119,2.3247694291,1.1063078712|C,-1.9248502903,0.7566 119904,2.5553835477|H,-2.9811859249,0.7413764573,2.7649109654|C,-1.076 783685,0.2856993528,3.4448643316|H,-1.405724548,-0.1148807313,4.384809 1297|H,-0.0163982273,0.2836527944,3.2707826242|C,-1.7680622589,1.04408 30354,-1.2940873678|H,-2.2152746884,2.0031781052,-1.494376227|C,-0.983 2853415,0.489900873,-2.1936136457|H,-0.7736715681,0.9654990668,-3.1327 777178|H,-0.519146783,-0.4651834991,-2.0289320528||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6926024|RMSD=1.923e-009|RMSF=1.714e-005|Dipole =-0.0673409,0.042273,0.0004028|Quadrupole=0.6692151,-0.4232403,-0.2459 748,-1.1491332,-0.7668198,-1.2053692|PG=C01 [X(C6H10)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 13:47:10 2015.