Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4308. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage an ti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.61695 -3.07506 0.17238 C 2.66747 -4.1629 -0.36306 H 3.96132 -3.35055 1.14727 H 3.09526 -2.14255 0.22871 C 1.46281 -4.30514 0.5857 H 2.3231 -3.88741 -1.33795 H 3.18916 -5.09541 -0.4194 C 1.51447 -5.17912 1.62013 H 0.58501 -3.71391 0.42817 H 0.67746 -5.27795 2.27934 H 2.39227 -5.77035 1.77767 C 6.02609 -2.54759 -0.28914 C 4.82161 -2.93282 -0.77638 H 6.8631 -2.44876 -0.94834 H 6.14007 -2.34227 0.75477 H 4.70763 -3.13815 -1.82029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.54 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3552 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,5,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,5,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,5,9) 120.0 estimate D2E/DX2 ! ! A16 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(5,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,13,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(13,1,2,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,13,12) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,13,16) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,13,12) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,13,16) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,13,12) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,5,9) 90.0 estimate D2E/DX2 ! ! D18 D(6,2,5,8) 150.0 estimate D2E/DX2 ! ! D19 D(6,2,5,9) -30.0 estimate D2E/DX2 ! ! D20 D(7,2,5,8) 30.0 estimate D2E/DX2 ! ! D21 D(7,2,5,9) -150.0 estimate D2E/DX2 ! ! D22 D(2,5,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,5,8,11) -0.0002 estimate D2E/DX2 ! ! D24 D(9,5,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,5,8,11) 179.9998 estimate D2E/DX2 ! ! D26 D(14,12,13,1) -179.9999 estimate D2E/DX2 ! ! D27 D(14,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(15,12,13,1) 0.0002 estimate D2E/DX2 ! ! D29 D(15,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.616947 -3.075057 0.172376 2 6 0 2.667474 -4.162903 -0.363059 3 1 0 3.961320 -3.350552 1.147265 4 1 0 3.095263 -2.142548 0.228713 5 6 0 1.462807 -4.305142 0.585701 6 1 0 2.323100 -3.887408 -1.337948 7 1 0 3.189157 -5.095412 -0.419396 8 6 0 1.514471 -5.179125 1.620134 9 1 0 0.585006 -3.713915 0.428167 10 1 0 0.677463 -5.277951 2.279339 11 1 0 2.392270 -5.770354 1.777666 12 6 0 6.026088 -2.547592 -0.289138 13 6 0 4.821614 -2.932819 -0.776384 14 1 0 6.863097 -2.448763 -0.948341 15 1 0 6.140074 -2.342268 0.754773 16 1 0 4.707628 -3.138147 -1.820294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 C 2.514809 1.540000 2.732978 2.732978 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 2.148263 7 H 2.148263 1.070000 2.468846 3.024610 2.148263 8 C 3.308098 2.509019 3.091012 3.695370 1.355200 9 H 3.109057 2.272510 3.471114 2.968226 1.070000 10 H 4.234690 3.490808 3.972427 4.458876 2.105120 11 H 3.367702 2.691159 2.952078 4.006798 2.105120 12 C 2.509019 3.727598 2.640315 3.003658 4.967682 13 C 1.540000 2.514809 2.148263 2.148263 3.875582 14 H 3.490808 4.569911 3.691219 3.959267 5.912915 15 H 2.691159 4.077158 2.432623 3.096369 5.075263 16 H 2.272510 2.708485 3.067328 2.790944 4.204707 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.327561 2.640315 0.000000 9 H 2.483995 3.067328 2.105120 0.000000 10 H 4.210285 3.691219 1.070000 2.425200 0.000000 11 H 3.641061 2.432624 1.070000 3.052261 1.853294 12 C 4.075197 3.815302 5.561023 5.610723 6.531441 13 C 2.732978 2.732978 4.661157 4.473243 5.657833 14 H 4.778395 4.558768 6.531442 6.550558 7.528897 15 H 4.619116 4.203141 5.494799 5.731219 6.386131 16 H 2.545589 2.845902 5.118436 4.731078 6.134165 11 12 13 14 15 11 H 0.000000 12 C 5.278494 0.000000 13 C 4.525096 1.355200 0.000000 14 H 6.200998 1.070000 2.105120 0.000000 15 H 5.181131 1.070000 2.105120 1.853294 0.000000 16 H 5.023417 2.105120 1.070000 2.425200 3.052261 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 -0.490892 0.026913 0.468545 2 6 0 0.611606 -0.706972 -0.317274 3 1 0 -0.344057 1.083621 0.386656 4 1 0 -0.446555 -0.260605 1.498238 5 6 0 1.989248 -0.333796 0.261035 6 1 0 0.464771 -1.763681 -0.235385 7 1 0 0.567269 -0.419454 -1.346967 8 6 0 2.664257 0.733299 -0.231143 9 1 0 2.413487 -0.917038 1.051446 10 1 0 3.621449 0.992585 0.170670 11 1 0 2.240020 1.316538 -1.021557 12 6 0 -2.890595 0.541812 -0.052489 13 6 0 -1.868534 -0.346263 -0.109764 14 1 0 -3.847789 0.282527 -0.454300 15 1 0 -2.740371 1.502279 0.394541 16 1 0 -2.018758 -1.306729 -0.556797 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841487 1.4586865 1.3853682 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 212.7185229089 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= 9.43D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722551. 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) = -231.681659127 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460598 0.232142 0.389826 0.384160 -0.089877 -0.047204 2 C 0.232142 5.457923 -0.043245 -0.047074 0.283508 0.387316 3 H 0.389826 -0.043245 0.478562 -0.021206 -0.000557 0.003102 4 H 0.384160 -0.047074 -0.021206 0.496566 0.000069 -0.001351 5 C -0.089877 0.283508 -0.000557 0.000069 5.291941 -0.042491 6 H -0.047204 0.387316 0.003102 -0.001351 -0.042491 0.502607 7 H -0.045451 0.392051 -0.001105 0.003128 -0.043122 -0.022526 8 C -0.000113 -0.091023 0.002509 0.000352 0.527474 0.002642 9 H 0.001058 -0.030872 0.000080 0.000381 0.399552 -0.001246 10 H -0.000052 0.002508 -0.000016 -0.000002 -0.050365 -0.000053 11 H 0.000276 -0.001889 0.000353 0.000004 -0.054204 0.000056 12 C -0.083557 0.002976 -0.000200 -0.001319 -0.000083 0.000056 13 C 0.265628 -0.080282 -0.044287 -0.046733 0.005152 -0.000935 14 H 0.002622 -0.000072 0.000064 -0.000060 0.000000 0.000001 15 H -0.001490 0.000020 0.001569 0.000265 -0.000001 0.000001 16 H -0.032535 -0.002087 0.001706 0.001131 -0.000005 0.001786 7 8 9 10 11 12 1 C -0.045451 -0.000113 0.001058 -0.000052 0.000276 -0.083557 2 C 0.392051 -0.091023 -0.030872 0.002508 -0.001889 0.002976 3 H -0.001105 0.002509 0.000080 -0.000016 0.000353 -0.000200 4 H 0.003128 0.000352 0.000381 -0.000002 0.000004 -0.001319 5 C -0.043122 0.527474 0.399552 -0.050365 -0.054204 -0.000083 6 H -0.022526 0.002642 -0.001246 -0.000053 0.000056 0.000056 7 H 0.480946 -0.000174 0.001566 0.000046 0.001504 0.000154 8 C -0.000174 5.223814 -0.039437 0.394131 0.400233 -0.000001 9 H 0.001566 -0.039437 0.444393 -0.001320 0.001972 0.000000 10 H 0.000046 0.394131 -0.001320 0.462772 -0.018842 0.000000 11 H 0.001504 0.400233 0.001972 -0.018842 0.462560 0.000000 12 C 0.000154 -0.000001 0.000000 0.000000 0.000000 5.214032 13 C 0.000229 -0.000016 -0.000039 0.000001 -0.000009 0.538818 14 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.393769 15 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.400202 16 H 0.000551 0.000000 0.000000 0.000000 0.000000 -0.038811 13 14 15 16 1 C 0.265628 0.002622 -0.001490 -0.032535 2 C -0.080282 -0.000072 0.000020 -0.002087 3 H -0.044287 0.000064 0.001569 0.001706 4 H -0.046733 -0.000060 0.000265 0.001131 5 C 0.005152 0.000000 -0.000001 -0.000005 6 H -0.000935 0.000001 0.000001 0.001786 7 H 0.000229 -0.000003 0.000008 0.000551 8 C -0.000016 0.000000 0.000000 0.000000 9 H -0.000039 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 0.000000 11 H -0.000009 0.000000 0.000000 0.000000 12 C 0.538818 0.393769 0.400202 -0.038811 13 C 5.296269 -0.051075 -0.054072 0.397852 14 H -0.051075 0.465504 -0.018981 -0.001310 15 H -0.054072 -0.018981 0.462621 0.001982 16 H 0.397852 -0.001310 0.001982 0.447372 Mulliken charges: 1 1 C -0.436031 2 C -0.461900 3 H 0.232845 4 H 0.231689 5 C -0.226991 6 H 0.218239 7 H 0.232199 8 C -0.420391 9 H 0.223911 10 H 0.211194 11 H 0.207986 12 C -0.426037 13 C -0.226500 14 H 0.209543 15 H 0.207875 16 H 0.222369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028503 2 C -0.011462 5 C -0.003080 8 C -0.001211 12 C -0.008619 13 C -0.004132 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5690 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1108 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2877 XXXZ= 38.3796 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185229089D+02 E-N=-9.635235405492D+02 KE= 2.311249774579D+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 0.012050466 -0.008616952 -0.031417947 2 6 -0.021873247 0.009811470 0.023037935 3 1 0.001974896 -0.000207652 0.008070071 4 1 -0.005750665 0.009337072 0.001990188 5 6 0.018474315 -0.042119008 0.028406532 6 1 -0.001592414 0.001232945 -0.010604427 7 1 0.003856938 -0.008045280 -0.001745490 8 6 -0.008869639 0.037019546 -0.039122346 9 1 -0.000354987 0.003822753 -0.002446791 10 1 0.001533632 -0.003056023 0.004787706 11 1 -0.000491994 -0.004176002 0.003337703 12 6 -0.044392706 -0.016553901 -0.026872897 13 6 0.039963644 0.018927295 0.040855878 14 1 0.004704262 0.002066023 0.002757193 15 1 0.004930365 0.000951947 0.001461405 16 1 -0.004162866 -0.000394233 -0.002494714 ------------------------------------------------------------------- Cartesian Forces: Max 0.044392706 RMS 0.017892629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043168883 RMS 0.008919748 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=-1.41966927D-02 EMin= 2.36824069D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276559 RMS(Int)= 0.00149454 Iteration 2 RMS(Cart)= 0.00205173 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R2 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R3 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R4 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R5 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R6 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R7 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R8 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R9 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R10 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R11 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R12 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R13 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R14 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R15 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 A1 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A2 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A3 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A4 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A5 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A6 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A7 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A8 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A9 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A10 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A11 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A12 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A13 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A14 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A15 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A16 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A17 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A18 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A19 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A20 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A21 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 A22 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A23 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A24 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 D1 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D2 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D3 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D4 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D5 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D6 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D7 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D8 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D9 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D10 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D11 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D12 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D13 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D14 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D15 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D16 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D17 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D18 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D19 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D20 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D21 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D22 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D23 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D24 0.00000 -0.00059 0.00000 -0.00807 -0.00784 -0.00785 D25 3.14159 -0.00061 0.00000 -0.00856 -0.00833 3.13325 D26 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D27 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 D28 0.00000 0.00049 0.00000 0.01264 0.01266 0.01267 D29 -3.14159 0.00040 0.00000 0.00921 0.00919 -3.13240 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.175376 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-7.623827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.633648 -3.070414 0.164103 2 6 0 2.673657 -4.186033 -0.333250 3 1 0 3.978937 -3.324845 1.156385 4 1 0 3.088738 -2.133866 0.222785 5 6 0 1.479250 -4.347895 0.595560 6 1 0 2.328914 -3.930124 -1.328996 7 1 0 3.207660 -5.125818 -0.388195 8 6 0 1.464475 -5.186286 1.607137 9 1 0 0.629200 -3.716079 0.418826 10 1 0 0.621584 -5.249279 2.267764 11 1 0 2.299465 -5.832844 1.798663 12 6 0 6.033634 -2.535633 -0.320527 13 6 0 4.842739 -2.890814 -0.748002 14 1 0 6.855869 -2.411501 -0.998608 15 1 0 6.215642 -2.362002 0.722491 16 1 0 4.690368 -3.066522 -1.796563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553560 0.000000 3 H 1.081011 2.159725 0.000000 4 H 1.085124 2.166301 1.755703 0.000000 5 C 2.541563 1.521674 2.758548 2.762487 0.000000 6 H 2.161198 1.084365 3.044020 2.492368 2.144848 7 H 2.170527 1.082300 2.494815 3.056014 2.135494 8 C 3.356274 2.495542 3.160800 3.724503 1.313928 9 H 3.083581 2.228515 3.452215 2.931067 1.073784 10 H 4.271461 3.479479 4.026218 4.469294 2.084312 11 H 3.476039 2.719753 3.085969 4.097411 2.079731 12 C 2.506150 3.743452 2.650642 3.021427 4.986574 13 C 1.525154 2.560182 2.135703 2.142877 3.904011 14 H 3.488376 4.591575 3.708764 3.969907 5.932876 15 H 2.735020 4.121569 2.473495 3.174788 5.137440 16 H 2.227303 2.731614 3.048404 2.740955 4.204217 6 7 8 9 10 6 H 0.000000 7 H 1.756982 0.000000 8 C 3.308485 2.650226 0.000000 9 H 2.447391 3.047475 2.066706 0.000000 10 H 4.194262 3.709064 1.072782 2.401944 0.000000 11 H 3.661074 2.471245 1.073279 3.028932 1.837360 12 C 4.084919 3.834028 5.623083 5.581039 6.584331 13 C 2.781553 2.792524 4.714716 4.449322 5.698716 14 H 4.786303 4.587979 6.599733 6.517856 7.588708 15 H 4.666289 4.233233 5.597568 5.756219 6.482108 16 H 2.557517 2.902176 5.146354 4.671505 6.151276 11 12 13 14 15 11 H 0.000000 12 C 5.413555 0.000000 13 C 4.648579 1.314199 0.000000 14 H 6.347529 1.072974 2.084523 0.000000 15 H 5.342408 1.072921 2.080109 1.836987 0.000000 16 H 5.127826 2.065160 1.074043 2.398995 3.027943 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 -0.512048 0.024743 0.462702 2 6 0 0.627793 -0.678454 -0.324588 3 1 0 -0.367917 1.094452 0.403272 4 1 0 -0.456148 -0.269051 1.505800 5 6 0 1.996066 -0.317200 0.234712 6 1 0 0.481432 -1.751246 -0.265060 7 1 0 0.583648 -0.385407 -1.365525 8 6 0 2.707760 0.695404 -0.206346 9 1 0 2.367156 -0.910560 1.049100 10 1 0 3.652141 0.948410 0.235234 11 1 0 2.360581 1.297726 -1.024027 12 6 0 -2.910842 0.516230 -0.071168 13 6 0 -1.895134 -0.317649 -0.081297 14 1 0 -3.870873 0.231070 -0.456263 15 1 0 -2.805111 1.508814 0.322226 16 1 0 -2.026471 -1.302650 -0.488841 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416300 1.4293757 1.3651042 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 213.0360100505 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000340 0.001661 0.000782 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722446. 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) = -231.689340163 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.003496113 -0.002227188 -0.006417409 2 6 -0.004434017 0.002009170 0.003148820 3 1 -0.001269812 0.001299823 0.002442340 4 1 -0.001247679 0.000154793 0.000490433 5 6 0.005672709 0.002114931 -0.002992727 6 1 0.000486245 -0.001228053 -0.001145013 7 1 0.002092620 -0.000017129 -0.001097525 8 6 -0.001479606 -0.000027467 -0.000213749 9 1 0.000153028 0.002464229 -0.001104441 10 1 0.000755640 -0.002043236 0.001142701 11 1 -0.000465624 -0.001758687 0.002525806 12 6 -0.000243248 -0.001308241 -0.000857238 13 6 -0.005536451 -0.001548037 0.003586249 14 1 0.001269404 0.000816397 0.001599701 15 1 0.003099475 0.000700489 0.000657563 16 1 -0.002348797 0.000598207 -0.001765511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006417409 RMS 0.002306610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116610 RMS 0.001810476 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616154D-03 EMin= 2.34265150D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123478 RMS(Int)= 0.00299172 Iteration 2 RMS(Cart)= 0.00417542 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R2 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R3 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R4 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R5 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R6 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R7 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R8 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R9 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R10 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R11 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R12 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R13 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R14 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R15 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 A1 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A2 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A3 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A4 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A5 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A6 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A7 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A8 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A9 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A10 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A11 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A12 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A13 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A14 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A15 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A16 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A17 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A18 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A19 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A20 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A21 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 A22 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A23 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A24 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 D1 1.03133 -0.00024 -0.00097 0.00942 0.00847 1.03979 D2 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D3 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D4 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99942 D5 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D6 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D7 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D8 -1.03342 0.00074 0.00085 0.03020 0.03102 -1.00239 D9 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D10 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D11 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D12 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D13 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D14 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D15 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D16 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D17 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D18 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D19 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D20 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D21 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D22 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D23 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D24 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D25 3.13325 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D26 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D27 0.00678 0.00015 0.00042 0.00209 0.00245 0.00924 D28 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D29 -3.13240 0.00004 0.00056 -0.00198 -0.00148 -3.13388 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.262168 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.622986 -3.026205 0.157771 2 6 0 2.723315 -4.206455 -0.286672 3 1 0 3.956888 -3.203347 1.173994 4 1 0 3.027544 -2.116077 0.162915 5 6 0 1.519631 -4.344542 0.618160 6 1 0 2.398521 -4.029879 -1.308371 7 1 0 3.303826 -5.123077 -0.278557 8 6 0 1.422591 -5.221351 1.594002 9 1 0 0.714024 -3.654119 0.436931 10 1 0 0.557445 -5.273037 2.227222 11 1 0 2.202093 -5.934441 1.794187 12 6 0 6.037036 -2.568417 -0.346679 13 6 0 4.816898 -2.839782 -0.754786 14 1 0 6.845093 -2.422055 -1.037790 15 1 0 6.280970 -2.479383 0.696557 16 1 0 4.614919 -2.927789 -1.809312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549170 0.000000 3 H 1.084242 2.159045 0.000000 4 H 1.087617 2.159714 1.751605 0.000000 5 C 2.524692 1.512166 2.747999 2.728939 0.000000 6 H 2.157834 1.086526 3.045291 2.494592 2.140790 7 H 2.165437 1.085013 2.494346 3.051767 2.143262 8 C 3.423911 2.501766 3.266712 3.777117 1.315477 9 H 2.989025 2.205885 3.355984 2.791601 1.076350 10 H 4.327635 3.485434 4.116931 4.508786 2.092125 11 H 3.626932 2.754557 3.304969 4.233477 2.092027 12 C 2.508321 3.696960 2.653789 3.085666 4.948988 13 C 1.514246 2.543623 2.142893 2.137221 3.875726 14 H 3.489461 4.553824 3.720771 4.013601 5.899040 15 H 2.766620 4.075098 2.480610 3.316858 5.114226 16 H 2.205228 2.744373 3.067418 2.658630 4.180983 6 7 8 9 10 6 H 0.000000 7 H 1.753618 0.000000 8 C 3.285698 2.656159 0.000000 9 H 2.454548 3.062162 2.072944 0.000000 10 H 4.175574 3.720756 1.073367 2.418791 0.000000 11 H 3.645793 2.483626 1.075265 3.042427 1.824786 12 C 4.037265 3.741840 5.665457 5.488830 6.630675 13 C 2.751606 2.780219 4.765501 4.349358 5.740736 14 H 4.736065 4.518023 6.645744 6.425169 7.636945 15 H 4.636506 4.099190 5.650455 5.695463 6.550281 16 H 2.525463 2.980179 5.199416 4.559621 6.185215 11 12 13 14 15 11 H 0.000000 12 C 5.533553 0.000000 13 C 4.786584 1.314887 0.000000 14 H 6.474133 1.073319 2.090015 0.000000 15 H 5.457056 1.075068 2.092795 1.824686 0.000000 16 H 5.277016 2.071439 1.077295 2.413439 3.042396 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 -0.525775 -0.027083 0.499979 2 6 0 0.607480 -0.592576 -0.392142 3 1 0 -0.389025 1.043486 0.603727 4 1 0 -0.440977 -0.465449 1.491722 5 6 0 1.965642 -0.318431 0.213569 6 1 0 0.461632 -1.663713 -0.501379 7 1 0 0.542357 -0.148115 -1.379799 8 6 0 2.762527 0.657539 -0.164501 9 1 0 2.262772 -0.971660 1.015776 10 1 0 3.711605 0.830499 0.306086 11 1 0 2.503515 1.319913 -0.970955 12 6 0 -2.900919 0.531053 -0.082129 13 6 0 -1.900189 -0.321653 -0.063185 14 1 0 -3.864392 0.263718 -0.472340 15 1 0 -2.800826 1.533533 0.293086 16 1 0 -2.039261 -1.315302 -0.455468 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736402 1.4172055 1.3646394 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 213.1136096566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.036954 0.001222 0.003588 Ang= -4.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722534. 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) = -231.691186204 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.001561188 0.000237539 0.000169342 2 6 0.000036828 -0.001173860 0.000102062 3 1 -0.000290272 0.000893087 -0.000228102 4 1 -0.000060208 -0.000281317 -0.000450580 5 6 0.000515377 -0.000017473 -0.001939807 6 1 -0.000223305 -0.000791523 0.000276836 7 1 0.000018529 0.000818262 0.000367405 8 6 -0.000516756 -0.001540708 0.000107390 9 1 0.000461558 0.000895000 0.000831213 10 1 0.000080073 0.000237427 0.000142085 11 1 -0.000094026 0.000377908 0.000075576 12 6 0.001770894 -0.000695145 0.000727879 13 6 -0.003153368 0.000253475 0.000094347 14 1 0.000146242 -0.000320851 -0.000023330 15 1 -0.000153286 0.000081798 -0.000303306 16 1 -0.000099466 0.001026381 0.000050992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153368 RMS 0.000800978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568486 RMS 0.000469210 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22187210D-03 EMin= 1.39883168D-03 Quartic linear search produced a step of 0.77855. Iteration 1 RMS(Cart)= 0.11164402 RMS(Int)= 0.02917017 Iteration 2 RMS(Cart)= 0.04356165 RMS(Int)= 0.00087279 Iteration 3 RMS(Cart)= 0.00124362 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R2 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R3 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R4 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R5 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R6 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R7 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R8 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R9 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R10 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R11 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R12 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R13 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R14 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R15 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 A1 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A2 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A3 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A4 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A5 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A6 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A7 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A8 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A9 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A10 1.91724 -0.00037 0.00289 -0.00770 -0.00482 1.91243 A11 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A12 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A13 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A14 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A15 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A16 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A17 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A18 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A19 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A20 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A21 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 A22 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A23 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A24 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 D1 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D2 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D3 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D4 -0.99942 0.00010 0.02155 0.00622 0.02777 -0.97166 D5 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D6 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D7 -3.11342 0.00030 0.02437 0.00853 0.03289 -3.08053 D8 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D9 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D10 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D11 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D12 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D13 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D14 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D15 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D16 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D17 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13791 D18 2.43795 -0.00047 -0.11570 -0.09026 -0.20595 2.23200 D19 -0.72308 -0.00078 -0.10383 -0.13242 -0.23625 -0.95932 D20 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D21 -2.79101 -0.00065 -0.10379 -0.12982 -0.23362 -3.02463 D22 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D23 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D24 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D25 3.12645 0.00038 -0.00529 0.03299 0.02768 -3.12905 D26 -3.11518 -0.00043 0.01258 -0.03869 -0.02611 -3.14129 D27 0.00924 -0.00016 0.00191 -0.00205 -0.00015 0.00909 D28 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D29 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.475224 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.586372 -2.935933 0.134024 2 6 0 2.797478 -4.222998 -0.217750 3 1 0 3.900058 -2.987173 1.171125 4 1 0 2.919742 -2.080379 0.042629 5 6 0 1.568284 -4.355463 0.642118 6 1 0 2.506906 -4.179925 -1.264268 7 1 0 3.445847 -5.084101 -0.095410 8 6 0 1.389241 -5.277223 1.564716 9 1 0 0.819832 -3.594662 0.493238 10 1 0 0.511587 -5.304338 2.182571 11 1 0 2.116307 -6.046924 1.752966 12 6 0 6.025850 -2.651560 -0.372658 13 6 0 4.773949 -2.738911 -0.770508 14 1 0 6.834684 -2.510348 -1.064514 15 1 0 6.305299 -2.723706 0.663107 16 1 0 4.542343 -2.676311 -1.821813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550043 0.000000 3 H 1.084713 2.161462 0.000000 4 H 1.088449 2.161842 1.748371 0.000000 5 C 2.519107 1.505934 2.754857 2.713270 0.000000 6 H 2.160552 1.086962 3.048716 2.507290 2.132166 7 H 2.164951 1.084827 2.491491 3.052571 2.144785 8 C 3.515096 2.504338 3.421030 3.857330 1.316391 9 H 2.866479 2.193490 3.211911 2.627874 1.077574 10 H 4.388643 3.486566 4.227767 4.557683 2.095225 11 H 3.802674 2.770275 3.589204 4.393659 2.096510 12 C 2.507718 3.593856 2.648564 3.185376 4.878827 13 C 1.505768 2.532684 2.143655 2.129071 3.858113 14 H 3.488431 4.466454 3.719875 4.091138 5.835410 15 H 2.778045 3.915175 2.472383 3.501551 5.010228 16 H 2.192392 2.830161 3.076823 2.542462 4.211358 6 7 8 9 10 6 H 0.000000 7 H 1.750821 0.000000 8 C 3.233634 2.650083 0.000000 9 H 2.505510 3.075857 2.074441 0.000000 10 H 4.138394 3.721234 1.073665 2.423191 0.000000 11 H 3.569588 2.472084 1.075409 3.046532 1.819649 12 C 3.938761 3.556760 5.669715 5.361142 6.631254 13 C 2.731265 2.778404 4.832447 4.238444 5.785311 14 H 4.642958 4.364354 6.649909 6.307201 7.637506 15 H 4.501460 3.784611 5.612573 5.556777 6.521927 16 H 2.591277 3.159150 5.308048 4.478831 6.260081 11 12 13 14 15 11 H 0.000000 12 C 5.597437 0.000000 13 C 4.936996 1.316499 0.000000 14 H 6.535185 1.073693 2.094113 0.000000 15 H 5.457034 1.075224 2.097741 1.819463 0.000000 16 H 5.479574 2.073995 1.078333 2.419890 3.047144 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 -0.547474 -0.214919 0.539848 2 6 0 0.572753 -0.386127 -0.517702 3 1 0 -0.430568 0.748523 1.024321 4 1 0 -0.424144 -0.976771 1.307372 5 6 0 1.933975 -0.342008 0.124923 6 1 0 0.437433 -1.341112 -1.018879 7 1 0 0.477440 0.391409 -1.268170 8 6 0 2.816782 0.619739 -0.044125 9 1 0 2.148585 -1.152720 0.801573 10 1 0 3.759023 0.627383 0.470541 11 1 0 2.637146 1.452115 -0.700924 12 6 0 -2.852833 0.587471 -0.034729 13 6 0 -1.919301 -0.340197 -0.068207 14 1 0 -3.816033 0.442598 -0.486475 15 1 0 -2.698657 1.540042 0.439556 16 1 0 -2.113637 -1.275223 -0.568968 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266582 1.4145442 1.3726438 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 213.2679398441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992517 -0.121985 0.000472 0.005454 Ang= -14.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722461. 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) = -231.692404599 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000915545 0.001785514 0.003065027 2 6 0.000960529 -0.001754681 -0.002555199 3 1 0.000566996 -0.000209861 -0.000789501 4 1 -0.000014974 -0.000826707 -0.000491235 5 6 -0.000371788 0.000902832 0.002796367 6 1 0.000110434 0.000115551 -0.000145644 7 1 -0.000557004 0.000622629 0.000678404 8 6 0.000228600 -0.000792916 0.000896279 9 1 -0.000331269 -0.000833876 0.000028723 10 1 -0.000632100 0.000360400 -0.001085989 11 1 0.000267998 0.000704539 -0.000964199 12 6 0.000841137 -0.001097919 0.000473632 13 6 0.001227871 -0.000150020 -0.001880121 14 1 -0.000694844 -0.000114633 -0.000645336 15 1 -0.001381448 0.000558064 -0.000029512 16 1 0.000695405 0.000731082 0.000648304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065027 RMS 0.001051919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608689 RMS 0.000638384 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= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98496927D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10395 -0.10395 Iteration 1 RMS(Cart)= 0.06085804 RMS(Int)= 0.00133821 Iteration 2 RMS(Cart)= 0.00199251 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R2 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R3 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R4 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R5 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R6 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R7 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R8 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R9 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R10 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R11 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R12 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R13 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R14 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R15 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 A1 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A2 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A3 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A4 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A5 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A6 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A7 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A8 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A9 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A10 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A11 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A12 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A13 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A14 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A15 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A16 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A17 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A18 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A19 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A20 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A21 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 A22 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A23 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A24 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 D1 1.06116 0.00009 0.00222 0.00275 0.00497 1.06613 D2 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D3 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D4 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D5 1.13397 -0.00006 0.00233 0.00166 0.00398 1.13796 D6 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D7 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D8 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D9 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D10 -2.11468 0.00016 0.03140 0.09338 0.12476 -1.98992 D11 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D12 0.01011 -0.00006 0.03205 0.08645 0.11851 0.12862 D13 -3.13991 -0.00005 0.02946 0.08834 0.11781 -3.02210 D14 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D15 -1.08558 0.00046 0.02917 0.09726 0.12644 -0.95914 D16 -1.95394 -0.00033 -0.02154 -0.06642 -0.08800 -2.04194 D17 1.13791 0.00040 -0.02469 -0.00199 -0.02665 1.11127 D18 2.23200 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D19 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D20 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D21 -3.02463 0.00021 -0.02429 -0.00963 -0.03388 -3.05851 D22 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D23 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D24 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D25 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11921 D26 -3.14129 -0.00009 -0.00271 -0.00233 -0.00505 3.13684 D27 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D28 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D29 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.194181 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.572936 -2.888785 0.123662 2 6 0 2.822530 -4.211609 -0.183567 3 1 0 3.883715 -2.892395 1.162144 4 1 0 2.884172 -2.057455 -0.008955 5 6 0 1.587958 -4.348311 0.671632 6 1 0 2.545293 -4.221531 -1.234854 7 1 0 3.493561 -5.045554 -0.014052 8 6 0 1.389123 -5.296645 1.561546 9 1 0 0.828000 -3.602514 0.508059 10 1 0 0.485327 -5.354413 2.138003 11 1 0 2.114173 -6.069877 1.738996 12 6 0 6.018614 -2.704448 -0.386331 13 6 0 4.763890 -2.704507 -0.781344 14 1 0 6.830676 -2.572717 -1.076060 15 1 0 6.289363 -2.825639 0.646593 16 1 0 4.534448 -2.573554 -1.825900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551567 0.000000 3 H 1.083993 2.162724 0.000000 4 H 1.087700 2.162098 1.751480 0.000000 5 C 2.524010 1.508053 2.762390 2.718711 0.000000 6 H 2.162828 1.087273 3.050176 2.510157 2.137114 7 H 2.162618 1.083735 2.484301 3.049609 2.141876 8 C 3.554481 2.505470 3.487539 3.897947 1.315606 9 H 2.862139 2.197156 3.204605 2.623423 1.077268 10 H 4.435112 3.486862 4.308466 4.608016 2.092434 11 H 3.854431 2.766077 3.682449 4.443845 2.092835 12 C 2.505078 3.539434 2.644029 3.222691 4.842756 13 C 1.507106 2.529342 2.141764 2.132746 3.860024 14 H 3.485987 4.421283 3.714341 4.120571 5.804590 15 H 2.767024 3.824788 2.461177 3.551785 4.941900 16 H 2.196514 2.882906 3.074658 2.508199 4.250793 6 7 8 9 10 6 H 0.000000 7 H 1.751736 0.000000 8 C 3.211301 2.640874 0.000000 9 H 2.523891 3.075740 2.072384 0.000000 10 H 4.111332 3.711631 1.073540 2.417291 0.000000 11 H 3.527893 2.454613 1.074743 3.042586 1.823249 12 C 3.884003 3.463417 5.652069 5.343119 6.634142 13 C 2.725657 2.771818 4.857712 4.237949 5.818135 14 H 4.594378 4.287087 6.632288 6.293015 7.637505 15 H 4.416607 3.630563 5.563754 5.518081 6.504294 16 H 2.649887 3.236823 5.364987 4.499320 6.311980 11 12 13 14 15 11 H 0.000000 12 C 5.575642 0.000000 13 C 4.969792 1.315433 0.000000 14 H 6.511533 1.073557 2.091848 0.000000 15 H 5.399133 1.074674 2.093022 1.823327 0.000000 16 H 5.548918 2.071772 1.077447 2.415558 3.042449 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 -0.560367 -0.325130 0.530977 2 6 0 0.556571 -0.282685 -0.545131 3 1 0 -0.454690 0.534126 1.183322 4 1 0 -0.425586 -1.216564 1.139477 5 6 0 1.924270 -0.343387 0.087275 6 1 0 0.425273 -1.124756 -1.220290 7 1 0 0.450226 0.624398 -1.128545 8 6 0 2.830555 0.607538 0.015115 9 1 0 2.145989 -1.252085 0.621705 10 1 0 3.795215 0.509184 0.475816 11 1 0 2.654807 1.519592 -0.525573 12 6 0 -2.821500 0.617662 0.007686 13 6 0 -1.931479 -0.345573 -0.094324 14 1 0 -3.784261 0.552873 -0.462866 15 1 0 -2.630854 1.509951 0.575487 16 1 0 -2.164418 -1.227268 -0.668121 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202672 1.4192853 1.3757241 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 213.3088652301 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997681 -0.068019 -0.000380 0.002236 Ang= -7.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692532101 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000336351 0.000802233 0.000926020 2 6 0.001052060 0.000284865 0.000599429 3 1 0.000174733 -0.000235677 -0.000244986 4 1 0.000277426 -0.000427008 -0.000017441 5 6 -0.001861219 -0.001089797 -0.002448872 6 1 -0.000441155 0.000112890 0.000427260 7 1 -0.000062723 0.000014762 0.000119871 8 6 -0.000334453 -0.001404130 -0.000020834 9 1 0.000409498 0.000452467 0.000831701 10 1 0.000294615 0.000710053 0.000351884 11 1 0.000394374 0.000518287 0.000240656 12 6 0.001131526 0.000554511 0.000633700 13 6 -0.000358186 0.000714344 -0.001404926 14 1 -0.000215308 -0.000375705 -0.000168568 15 1 -0.000305117 -0.000217699 0.000052204 16 1 0.000180281 -0.000414395 0.000122903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448872 RMS 0.000709307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292060 RMS 0.000396079 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= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41728754D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32739 -0.01469 Iteration 1 RMS(Cart)= 0.01362593 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013519 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R2 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R3 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R4 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R5 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R6 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R7 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R8 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R9 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R10 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R11 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R12 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R13 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R14 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R15 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 A1 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A2 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A3 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A4 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A5 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A6 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A7 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A8 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A9 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A10 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A11 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A12 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A13 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A14 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A15 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A16 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A17 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A18 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A19 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A20 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A21 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 A22 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A23 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A24 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 D1 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D2 -3.10452 0.00001 -0.00348 0.00323 -0.00025 -3.10477 D3 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D4 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D5 1.13796 -0.00015 -0.00092 -0.00240 -0.00332 1.13464 D6 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D7 -3.08402 0.00005 0.00157 -0.00414 -0.00257 -3.08659 D8 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D9 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D10 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D11 1.14255 -0.00020 -0.03473 0.00629 -0.02844 1.11411 D12 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D13 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D14 2.19157 0.00015 -0.03526 0.01798 -0.01729 2.17429 D15 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D16 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D17 1.11127 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D18 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16415 D19 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D20 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D21 -3.05851 -0.00022 0.00716 -0.01063 -0.00348 -3.06199 D22 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D23 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D24 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D25 3.11921 0.00096 0.01133 0.01617 0.02748 -3.13649 D26 3.13684 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D27 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D28 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D29 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.042677 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.169966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.572077 -2.891239 0.124737 2 6 0 2.815676 -4.208601 -0.193245 3 1 0 3.885518 -2.906066 1.162022 4 1 0 2.887009 -2.056768 -0.001086 5 6 0 1.579865 -4.353323 0.661070 6 1 0 2.535648 -4.206824 -1.243474 7 1 0 3.484177 -5.046143 -0.032634 8 6 0 1.394117 -5.297283 1.559404 9 1 0 0.821343 -3.603621 0.510511 10 1 0 0.500235 -5.348105 2.151483 11 1 0 2.129788 -6.059284 1.741064 12 6 0 6.018244 -2.699526 -0.379377 13 6 0 4.764982 -2.708064 -0.781099 14 1 0 6.832976 -2.580460 -1.067976 15 1 0 6.282005 -2.808510 0.656701 16 1 0 4.540119 -2.596138 -1.828527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551998 0.000000 3 H 1.083710 2.162848 0.000000 4 H 1.086964 2.161574 1.752469 0.000000 5 C 2.528686 1.509313 2.767949 2.724196 0.000000 6 H 2.162625 1.086922 3.049678 2.507932 2.135947 7 H 2.162430 1.083589 2.483588 3.048601 2.141874 8 C 3.548356 2.505562 3.476049 3.894200 1.316270 9 H 2.867551 2.199691 3.209396 2.630867 1.077069 10 H 4.424941 3.486759 4.289841 4.600342 2.092014 11 H 3.837867 2.763516 3.655225 4.430419 2.092631 12 C 2.504919 3.545193 2.639525 3.218831 4.849410 13 C 1.509011 2.529225 2.142050 2.135273 3.864155 14 H 3.486059 4.422069 3.710313 4.121063 5.807565 15 H 2.762886 3.833810 2.451125 3.538898 4.949402 16 H 2.199870 2.871913 3.077002 2.522545 4.248399 6 7 8 9 10 6 H 0.000000 7 H 1.752226 0.000000 8 C 3.216881 2.639320 0.000000 9 H 2.525700 3.076778 2.072857 0.000000 10 H 4.119607 3.710183 1.073389 2.416428 0.000000 11 H 3.536071 2.450884 1.074643 3.042461 1.824736 12 C 3.891925 3.471072 5.647103 5.349492 6.623341 13 C 2.725803 2.768985 4.852292 4.245300 5.810156 14 H 4.598139 4.285555 6.623100 6.299064 7.624197 15 H 4.427317 3.648291 5.558805 5.520181 6.489436 16 H 2.637138 3.216018 5.354586 4.507262 6.303528 11 12 13 14 15 11 H 0.000000 12 C 5.559167 0.000000 13 C 4.953406 1.316100 0.000000 14 H 6.489446 1.073375 2.091693 0.000000 15 H 5.383705 1.074665 2.092538 1.824853 0.000000 16 H 5.526758 2.072578 1.077124 2.415756 3.042306 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 -0.558825 -0.310858 0.537830 2 6 0 0.557921 -0.304590 -0.539916 3 1 0 -0.452536 0.569371 1.160989 4 1 0 -0.425544 -1.182850 1.172935 5 6 0 1.929422 -0.346175 0.088799 6 1 0 0.425848 -1.168598 -1.186017 7 1 0 0.451557 0.583112 -1.152155 8 6 0 2.824560 0.615020 0.002769 9 1 0 2.153382 -1.234428 0.655302 10 1 0 3.782907 0.541308 0.480577 11 1 0 2.635645 1.517496 -0.549232 12 6 0 -2.822542 0.617012 0.000002 13 6 0 -1.930598 -0.346558 -0.089927 14 1 0 -3.780659 0.548468 -0.479005 15 1 0 -2.632636 1.514621 0.559590 16 1 0 -2.157595 -1.231606 -0.660329 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418574 1.4204303 1.3763383 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 213.2647505228 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011185 -0.000023 -0.000446 Ang= 1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692600203 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000097253 0.000407995 0.000049624 2 6 0.000016740 -0.000267476 0.000141030 3 1 0.000052081 0.000014065 -0.000079694 4 1 0.000091872 0.000052026 0.000033026 5 6 0.000080334 -0.000071828 -0.000041973 6 1 -0.000080121 0.000040630 0.000051984 7 1 -0.000046806 -0.000099764 -0.000002979 8 6 0.000271553 0.000276929 0.000082222 9 1 -0.000048706 -0.000090677 -0.000105420 10 1 -0.000019749 0.000015117 -0.000038854 11 1 -0.000094745 -0.000075396 -0.000177024 12 6 0.000029450 0.000048084 0.000100582 13 6 -0.000072623 -0.000240021 -0.000037418 14 1 0.000009785 0.000057118 0.000006114 15 1 -0.000036667 -0.000053729 -0.000056547 16 1 -0.000055144 -0.000013073 0.000075325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407995 RMS 0.000116566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318769 RMS 0.000088265 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= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6013D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40314660D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92067 0.05449 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288658 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R2 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R3 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R4 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R5 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R6 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R7 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R8 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R9 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R10 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R11 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R12 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R13 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R14 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R15 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 A1 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A2 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A3 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A4 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A5 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A6 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A7 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A8 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A9 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A10 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A11 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A12 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A13 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A14 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A15 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A16 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A17 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A18 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A19 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A20 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A21 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 A22 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A23 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A24 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 D1 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D2 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D3 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D4 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D5 1.13464 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D6 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D7 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D8 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D9 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D10 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D11 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D12 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D13 -3.05335 0.00002 -0.00447 0.00279 -0.00167 -3.05503 D14 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D15 -0.98674 -0.00001 -0.00493 0.00314 -0.00180 -0.98853 D16 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D17 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D18 2.16415 0.00000 0.00323 0.00370 0.00692 2.17107 D19 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D20 0.09767 0.00004 0.00317 0.00414 0.00731 0.10498 D21 -3.06199 0.00007 0.00443 0.00228 0.00671 -3.05529 D22 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D23 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D24 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D25 -3.13649 -0.00019 -0.00171 -0.00348 -0.00519 3.14151 D26 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D27 0.00330 0.00003 0.00022 -0.00007 0.00015 0.00345 D28 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D29 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007118 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.658617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.571684 -2.891261 0.124698 2 6 0 2.814385 -4.208209 -0.194659 3 1 0 3.885905 -2.907506 1.161620 4 1 0 2.888321 -2.055347 -0.000176 5 6 0 1.579248 -4.353589 0.659700 6 1 0 2.532699 -4.204150 -1.244358 7 1 0 3.481950 -5.046985 -0.036231 8 6 0 1.397229 -5.295146 1.561048 9 1 0 0.818456 -3.606664 0.507066 10 1 0 0.503833 -5.346818 2.153753 11 1 0 2.133555 -6.056813 1.741110 12 6 0 6.017808 -2.699984 -0.377826 13 6 0 4.764879 -2.709835 -0.780828 14 1 0 6.833162 -2.579920 -1.065518 15 1 0 6.280332 -2.809549 0.658425 16 1 0 4.540334 -2.598182 -1.828250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552367 0.000000 3 H 1.083607 2.163210 0.000000 4 H 1.086891 2.162893 1.752460 0.000000 5 C 2.528721 1.508850 2.768347 2.725991 0.000000 6 H 2.162749 1.086844 3.049784 2.508348 2.134675 7 H 2.163584 1.083645 2.485035 3.050179 2.141353 8 C 3.545422 2.504450 3.471869 3.893209 1.316088 9 H 2.870240 2.199548 3.213488 2.635948 1.077032 10 H 4.422504 3.485703 4.286372 4.599889 2.091702 11 H 3.834282 2.761896 3.650298 4.428711 2.092289 12 C 2.504524 3.545449 2.637797 3.217431 4.848885 13 C 1.508843 2.528467 2.141209 2.135238 3.863326 14 H 3.485798 4.422701 3.708610 4.119696 5.807400 15 H 2.761939 3.833639 2.448690 3.536709 4.948156 16 H 2.199588 2.870489 3.076245 2.523028 4.247279 6 7 8 9 10 6 H 0.000000 7 H 1.752432 0.000000 8 C 3.217120 2.637981 0.000000 9 H 2.522519 3.076344 2.072879 0.000000 10 H 4.119362 3.708788 1.073372 2.416341 0.000000 11 H 3.536198 2.448849 1.074585 3.042298 1.824927 12 C 3.893505 3.472129 5.643035 5.351483 6.619558 13 C 2.725888 2.768140 4.848637 4.247026 5.807061 14 H 4.600445 4.286778 6.619718 6.301105 7.621013 15 H 4.428346 3.649604 5.553162 5.521810 6.483955 16 H 2.636411 3.213743 5.351641 4.508117 6.301166 11 12 13 14 15 11 H 0.000000 12 C 5.553883 0.000000 13 C 4.948363 1.316184 0.000000 14 H 6.484771 1.073377 2.091823 0.000000 15 H 5.377052 1.074588 2.092365 1.824920 0.000000 16 H 5.522232 2.072927 1.077023 2.416434 3.042338 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 -0.558380 -0.308983 0.539183 2 6 0 0.558326 -0.308692 -0.539154 3 1 0 -0.452336 0.574792 1.157164 4 1 0 -0.426571 -1.177337 1.179432 5 6 0 1.929668 -0.346561 0.089031 6 1 0 0.426872 -1.177144 -1.179263 7 1 0 0.452284 0.574967 -1.157368 8 6 0 2.821453 0.617408 0.002018 9 1 0 2.156312 -1.233661 0.656205 10 1 0 3.780076 0.547057 0.479741 11 1 0 2.631040 1.516599 -0.554697 12 6 0 -2.821581 0.617335 -0.001645 13 6 0 -1.929535 -0.346455 -0.089415 14 1 0 -3.780389 0.547007 -0.479012 15 1 0 -2.630480 1.517076 0.553949 16 1 0 -2.156524 -1.233667 -0.656258 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175434 1.4218647 1.3774189 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 213.2947714900 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001966 0.000000 -0.000101 Ang= 0.23 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) = -231.692602060 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 0.000076148 -0.000075166 -0.000005002 2 6 -0.000170154 -0.000055996 -0.000040372 3 1 -0.000029660 -0.000002658 0.000022174 4 1 -0.000012893 -0.000030554 -0.000014731 5 6 0.000098647 0.000071029 0.000106337 6 1 0.000063243 0.000025471 -0.000061382 7 1 0.000031570 0.000058009 0.000001162 8 6 -0.000100619 -0.000071551 -0.000073690 9 1 -0.000001553 -0.000004697 -0.000006138 10 1 0.000004463 -0.000014440 0.000027359 11 1 0.000022855 0.000036577 0.000051466 12 6 -0.000090913 -0.000057655 -0.000068014 13 6 0.000096090 0.000105140 0.000057853 14 1 0.000014367 -0.000011224 0.000007067 15 1 0.000002796 0.000033038 -0.000000856 16 1 -0.000004385 -0.000005325 -0.000003231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170154 RMS 0.000056709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089399 RMS 0.000029783 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1097D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21336 Eigenvalues --- 0.22080 0.23289 0.28205 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65865321D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24623 0.01493 -0.00404 0.00476 Iteration 1 RMS(Cart)= 0.00094611 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R2 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R3 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R4 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R5 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R6 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R7 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R8 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R9 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R10 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R11 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R12 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R13 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R14 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R15 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 A1 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A2 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A3 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A4 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A5 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A6 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A7 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A8 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A9 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A10 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A11 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A12 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A13 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A14 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A15 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A16 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A17 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A18 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A19 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A20 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A21 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 A22 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A23 2.01667 -0.00002 0.00002 -0.00017 -0.00016 2.01651 A24 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 D1 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D2 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D3 -1.06086 -0.00003 -0.00001 -0.00001 -0.00002 -1.06088 D4 -0.97738 -0.00001 0.00012 -0.00010 0.00001 -0.97737 D5 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D6 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D7 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D8 -0.97822 0.00004 0.00067 0.00014 0.00081 -0.97741 D9 1.06683 0.00000 0.00044 0.00002 0.00045 1.06728 D10 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D11 1.11355 -0.00002 -0.00082 0.00083 0.00001 1.11356 D12 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10504 D13 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05472 D14 2.17008 0.00003 -0.00018 0.00167 0.00150 2.17158 D15 -0.98853 0.00001 -0.00053 0.00088 0.00035 -0.98818 D16 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D17 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D18 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D19 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D20 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10531 D21 -3.05529 -0.00002 -0.00057 0.00192 0.00136 -3.05393 D22 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D23 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D24 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D25 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D26 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D27 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D28 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D29 -3.14058 -0.00002 -0.00038 0.00033 -0.00004 -3.14062 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003247 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-3.105555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.571651 -2.891331 0.125018 2 6 0 2.814383 -4.208157 -0.194927 3 1 0 3.885622 -2.907914 1.162026 4 1 0 2.888063 -2.055574 0.000378 5 6 0 1.579225 -4.353753 0.659368 6 1 0 2.533309 -4.203749 -1.244838 7 1 0 3.482237 -5.046677 -0.036492 8 6 0 1.397274 -5.294970 1.561104 9 1 0 0.817786 -3.607719 0.505591 10 1 0 0.503743 -5.346859 2.153614 11 1 0 2.134504 -6.055362 1.742828 12 6 0 6.017755 -2.700553 -0.378016 13 6 0 4.764726 -2.709155 -0.780503 14 1 0 6.833006 -2.580578 -1.065859 15 1 0 6.280597 -2.810713 0.658086 16 1 0 4.539899 -2.596892 -1.827805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552369 0.000000 3 H 1.083623 2.163217 0.000000 4 H 1.086884 2.162681 1.752437 0.000000 5 C 2.528629 1.508852 2.768137 2.725610 0.000000 6 H 2.162661 1.086892 3.049743 2.508201 2.135129 7 H 2.163237 1.083627 2.484647 3.049770 2.141453 8 C 3.545100 2.504597 3.471192 3.892558 1.316102 9 H 2.870857 2.199466 3.214382 2.636370 1.077035 10 H 4.422315 3.485878 4.285884 4.599344 2.091815 11 H 3.833248 2.762118 3.648311 4.427448 2.092294 12 C 2.504569 3.545135 2.638317 3.217786 4.848688 13 C 1.508836 2.528585 2.141436 2.135136 3.863333 14 H 3.485856 4.422315 3.709136 4.120080 5.807131 15 H 2.762073 3.833422 2.449348 3.537244 4.948118 16 H 2.199481 2.870517 3.076345 2.522665 4.247137 6 7 8 9 10 6 H 0.000000 7 H 1.752454 0.000000 8 C 3.217864 2.638377 0.000000 9 H 2.522355 3.076322 2.072855 0.000000 10 H 4.120111 3.709191 1.073386 2.416446 0.000000 11 H 3.537466 2.449451 1.074583 3.042279 1.824857 12 C 3.892601 3.471280 5.642696 5.351952 6.619396 13 C 2.725554 2.768093 4.848638 4.247328 5.807107 14 H 4.599360 4.285894 6.619368 6.301377 7.620819 15 H 4.427622 3.648669 5.552820 5.522751 6.483878 16 H 2.635952 3.213860 5.351674 4.507841 6.301155 11 12 13 14 15 11 H 0.000000 12 C 5.552689 0.000000 13 C 4.947966 1.316112 0.000000 14 H 6.483731 1.073386 2.091827 0.000000 15 H 5.375360 1.074582 2.092299 1.824857 0.000000 16 H 5.522350 2.072846 1.077029 2.416437 3.042269 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 -0.558194 -0.308667 0.539401 2 6 0 0.558188 -0.308933 -0.539276 3 1 0 -0.451757 0.575277 1.157101 4 1 0 -0.426005 -1.176824 1.179828 5 6 0 1.929648 -0.346640 0.088663 6 1 0 0.425993 -1.177445 -1.179233 7 1 0 0.451749 0.574683 -1.157450 8 6 0 2.821330 0.617473 0.001984 9 1 0 2.156881 -1.234360 0.654632 10 1 0 3.780116 0.547104 0.479411 11 1 0 2.630119 1.517597 -0.552942 12 6 0 -2.821365 0.617415 -0.002165 13 6 0 -1.929618 -0.346678 -0.088561 14 1 0 -3.780116 0.546887 -0.479635 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -2.156617 -1.234340 -0.654704 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 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 213.2966379901 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react anti linkage anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000024 -0.000003 Ang= 0.01 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) = -231.692602357 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000020027 0.000038606 0.000009894 2 6 -0.000026935 -0.000037364 -0.000007197 3 1 -0.000007364 -0.000004486 0.000000683 4 1 -0.000009995 -0.000006578 0.000001851 5 6 -0.000005493 0.000002472 -0.000027440 6 1 0.000009669 0.000002742 0.000002407 7 1 0.000006670 0.000010902 -0.000001838 8 6 0.000001747 0.000011954 0.000027482 9 1 0.000002009 0.000003704 0.000008939 10 1 -0.000000858 -0.000005644 -0.000004527 11 1 -0.000000102 -0.000007089 -0.000003747 12 6 0.000001129 0.000001381 -0.000010920 13 6 0.000010263 -0.000030700 -0.000000653 14 1 0.000000367 -0.000001654 0.000001942 15 1 0.000001671 0.000005834 0.000005118 16 1 -0.000002803 0.000015921 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038606 RMS 0.000012965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023246 RMS 0.000005993 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= -2.97D-07 DEPred=-3.11D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01918 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04587 0.05241 0.05388 0.08923 0.09055 Eigenvalues --- 0.12537 0.12693 0.14870 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20446 0.21314 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28992 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54369 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83691368D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86362 0.09395 0.03956 0.00347 -0.00060 Iteration 1 RMS(Cart)= 0.00026356 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R2 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R3 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R4 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R5 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R6 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R7 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R8 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R9 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R12 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R15 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 A1 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A2 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A3 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A4 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A5 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A6 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A7 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A8 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A9 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A10 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A11 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A12 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A13 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A14 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A15 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A16 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A17 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A18 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A19 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A20 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A21 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A22 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A23 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A24 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 D1 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D2 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D3 -1.06088 0.00000 0.00002 0.00006 0.00008 -1.06080 D4 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D5 1.13292 0.00001 0.00003 0.00019 0.00022 1.13314 D6 -3.10557 0.00000 0.00004 0.00010 0.00014 -3.10543 D7 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D8 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D9 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D10 -2.00987 0.00000 0.00010 0.00026 0.00035 -2.00951 D11 1.11356 0.00000 0.00018 0.00057 0.00074 1.11430 D12 0.10504 -0.00001 0.00011 0.00022 0.00033 0.10536 D13 -3.05472 0.00000 0.00019 0.00053 0.00072 -3.05401 D14 2.17158 0.00000 0.00010 0.00033 0.00043 2.17201 D15 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D16 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D17 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D18 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D19 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D20 0.10531 0.00000 -0.00049 0.00056 0.00008 0.10538 D21 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D22 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D23 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D24 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D25 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D26 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D27 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D28 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D29 -3.14062 -0.00001 -0.00007 -0.00038 -0.00044 -3.14107 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.946132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(5,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0016 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7738 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3741 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6825 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.3082 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.6124 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.3762 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7718 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.0029 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.6103 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.3082 -DE/DX = 0.0 ! ! A12 A(6,2,7) 107.6831 -DE/DX = 0.0 ! ! A13 A(2,5,8) 124.7579 -DE/DX = 0.0 ! ! A14 A(2,5,9) 115.5348 -DE/DX = 0.0 ! ! A15 A(8,5,9) 119.6998 -DE/DX = 0.0 ! ! A16 A(5,8,10) 121.8612 -DE/DX = 0.0 ! ! A17 A(5,8,11) 121.8081 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3305 -DE/DX = 0.0 ! ! A19 A(13,12,14) 121.8615 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.8076 -DE/DX = 0.0 ! ! A21 A(14,12,15) 116.3307 -DE/DX = 0.0 ! ! A22 A(1,13,12) 124.7558 -DE/DX = 0.0 ! ! A23 A(1,13,16) 115.5377 -DE/DX = 0.0 ! ! A24 A(12,13,16) 119.6984 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 61.153 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.9366 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -60.7842 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -55.999 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 64.9114 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -177.9362 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) -176.912 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -56.0016 -DE/DX = 0.0 ! ! D9 D(13,1,2,7) 61.1508 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) -115.157 -DE/DX = 0.0 ! ! D11 D(2,1,13,16) 63.8021 -DE/DX = 0.0 ! ! D12 D(3,1,13,12) 6.0181 -DE/DX = 0.0 ! ! D13 D(3,1,13,16) -175.0228 -DE/DX = 0.0 ! ! D14 D(4,1,13,12) 124.4223 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -56.6186 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -115.1446 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 63.8446 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 124.4373 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -56.5736 -DE/DX = 0.0 ! ! D20 D(7,2,5,8) 6.0336 -DE/DX = 0.0 ! ! D21 D(7,2,5,9) -174.9773 -DE/DX = 0.0 ! ! D22 D(2,5,8,10) 179.1432 -DE/DX = 0.0 ! ! D23 D(2,5,8,11) -1.0103 -DE/DX = 0.0 ! ! D24 D(9,5,8,10) 0.1933 -DE/DX = 0.0 ! ! D25 D(9,5,8,11) -179.9602 -DE/DX = 0.0 ! ! D26 D(14,12,13,1) 179.1393 -DE/DX = 0.0 ! ! D27 D(14,12,13,16) 0.2205 -DE/DX = 0.0 ! ! D28 D(15,12,13,1) -1.0257 -DE/DX = 0.0 ! ! D29 D(15,12,13,16) -179.9446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.571651 -2.891331 0.125018 2 6 0 2.814383 -4.208157 -0.194927 3 1 0 3.885622 -2.907914 1.162026 4 1 0 2.888063 -2.055574 0.000378 5 6 0 1.579225 -4.353753 0.659368 6 1 0 2.533309 -4.203749 -1.244838 7 1 0 3.482237 -5.046677 -0.036492 8 6 0 1.397274 -5.294970 1.561104 9 1 0 0.817786 -3.607719 0.505591 10 1 0 0.503743 -5.346859 2.153614 11 1 0 2.134504 -6.055362 1.742828 12 6 0 6.017755 -2.700553 -0.378016 13 6 0 4.764726 -2.709155 -0.780503 14 1 0 6.833006 -2.580578 -1.065859 15 1 0 6.280597 -2.810713 0.658086 16 1 0 4.539899 -2.596892 -1.827805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552369 0.000000 3 H 1.083623 2.163217 0.000000 4 H 1.086884 2.162681 1.752437 0.000000 5 C 2.528629 1.508852 2.768137 2.725610 0.000000 6 H 2.162661 1.086892 3.049743 2.508201 2.135129 7 H 2.163237 1.083627 2.484647 3.049770 2.141453 8 C 3.545100 2.504597 3.471192 3.892558 1.316102 9 H 2.870857 2.199466 3.214382 2.636370 1.077035 10 H 4.422315 3.485878 4.285884 4.599344 2.091815 11 H 3.833248 2.762118 3.648311 4.427448 2.092294 12 C 2.504569 3.545135 2.638317 3.217786 4.848688 13 C 1.508836 2.528585 2.141436 2.135136 3.863333 14 H 3.485856 4.422315 3.709136 4.120080 5.807131 15 H 2.762073 3.833422 2.449348 3.537244 4.948118 16 H 2.199481 2.870517 3.076345 2.522665 4.247137 6 7 8 9 10 6 H 0.000000 7 H 1.752454 0.000000 8 C 3.217864 2.638377 0.000000 9 H 2.522355 3.076322 2.072855 0.000000 10 H 4.120111 3.709191 1.073386 2.416446 0.000000 11 H 3.537466 2.449451 1.074583 3.042279 1.824857 12 C 3.892601 3.471280 5.642696 5.351952 6.619396 13 C 2.725554 2.768093 4.848638 4.247328 5.807107 14 H 4.599360 4.285894 6.619368 6.301377 7.620819 15 H 4.427622 3.648669 5.552820 5.522751 6.483878 16 H 2.635952 3.213860 5.351674 4.507841 6.301155 11 12 13 14 15 11 H 0.000000 12 C 5.552689 0.000000 13 C 4.947966 1.316112 0.000000 14 H 6.483731 1.073386 2.091827 0.000000 15 H 5.375360 1.074582 2.092299 1.824857 0.000000 16 H 5.522350 2.072846 1.077029 2.416437 3.042269 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 -0.558194 -0.308667 0.539401 2 6 0 0.558188 -0.308933 -0.539276 3 1 0 -0.451757 0.575277 1.157101 4 1 0 -0.426005 -1.176824 1.179828 5 6 0 1.929648 -0.346640 0.088663 6 1 0 0.425993 -1.177445 -1.179233 7 1 0 0.451749 0.574683 -1.157450 8 6 0 2.821330 0.617473 0.001984 9 1 0 2.156881 -1.234360 0.654632 10 1 0 3.780116 0.547104 0.479411 11 1 0 2.630119 1.517597 -0.552942 12 6 0 -2.821365 0.617415 -0.002165 13 6 0 -1.929618 -0.346678 -0.088561 14 1 0 -3.780116 0.546887 -0.479635 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -2.156617 -1.234340 -0.654704 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 ********************************************************************** 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 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464882 0.233666 0.389219 0.385499 -0.081844 -0.050093 2 C 0.233666 5.464885 -0.042661 -0.050088 0.272577 0.385500 3 H 0.389219 -0.042661 0.488039 -0.022515 0.000412 0.003074 4 H 0.385499 -0.050088 -0.022515 0.512176 0.000340 -0.000966 5 C -0.081844 0.272577 0.000412 0.000340 5.269472 -0.048115 6 H -0.050093 0.385500 0.003074 -0.000966 -0.048115 0.512187 7 H -0.042660 0.389220 -0.001120 0.003074 -0.047384 -0.022515 8 C 0.000820 -0.079764 0.000842 0.000192 0.545297 0.000965 9 H -0.000068 -0.040299 0.000191 0.001576 0.397885 -0.000488 10 H -0.000068 0.002631 -0.000009 0.000000 -0.051328 -0.000062 11 H 0.000055 -0.001870 0.000054 0.000004 -0.054733 0.000058 12 C -0.079769 0.000821 0.001736 0.000964 -0.000035 0.000192 13 C 0.272571 -0.081852 -0.047385 -0.048116 0.004569 0.000339 14 H 0.002631 -0.000068 0.000057 -0.000062 0.000001 0.000000 15 H -0.001870 0.000055 0.002200 0.000058 -0.000002 0.000004 16 H -0.040296 -0.000070 0.002134 -0.000487 -0.000063 0.001578 7 8 9 10 11 12 1 C -0.042660 0.000820 -0.000068 -0.000068 0.000055 -0.079769 2 C 0.389220 -0.079764 -0.040299 0.002631 -0.001870 0.000821 3 H -0.001120 0.000842 0.000191 -0.000009 0.000054 0.001736 4 H 0.003074 0.000192 0.001576 0.000000 0.000004 0.000964 5 C -0.047384 0.545297 0.397885 -0.051328 -0.054733 -0.000035 6 H -0.022515 0.000965 -0.000488 -0.000062 0.000058 0.000192 7 H 0.488035 0.001737 0.002134 0.000057 0.002200 0.000842 8 C 0.001737 5.194355 -0.040747 0.396082 0.399771 0.000000 9 H 0.002134 -0.040747 0.460075 -0.002133 0.002314 0.000000 10 H 0.000057 0.396082 -0.002133 0.466463 -0.021613 0.000000 11 H 0.002200 0.399771 0.002314 -0.021613 0.468198 0.000000 12 C 0.000842 0.000000 0.000000 0.000000 0.000000 5.194358 13 C 0.000412 -0.000035 -0.000063 0.000001 -0.000002 0.545299 14 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.396082 15 H 0.000054 0.000000 0.000000 0.000000 0.000000 0.399770 16 H 0.000191 0.000000 0.000002 0.000000 0.000000 -0.040748 13 14 15 16 1 C 0.272571 0.002631 -0.001870 -0.040296 2 C -0.081852 -0.000068 0.000055 -0.000070 3 H -0.047385 0.000057 0.002200 0.002134 4 H -0.048116 -0.000062 0.000058 -0.000487 5 C 0.004569 0.000001 -0.000002 -0.000063 6 H 0.000339 0.000000 0.000004 0.001578 7 H 0.000412 -0.000009 0.000054 0.000191 8 C -0.000035 0.000000 0.000000 0.000000 9 H -0.000063 0.000000 0.000000 0.000002 10 H 0.000001 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.545299 0.396082 0.399770 -0.040748 13 C 5.269491 -0.051327 -0.054733 0.397885 14 H -0.051327 0.466465 -0.021613 -0.002133 15 H -0.054733 -0.021613 0.468199 0.002314 16 H 0.397885 -0.002133 0.002314 0.460073 Mulliken charges: 1 1 C -0.452675 2 C -0.452684 3 H 0.225731 4 H 0.218353 5 C -0.207048 6 H 0.218343 7 H 0.225731 8 C -0.419514 9 H 0.219622 10 H 0.209979 11 H 0.205566 12 C -0.419511 13 C -0.207053 14 H 0.209977 15 H 0.205564 16 H 0.219620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008591 2 C -0.008610 5 C 0.012574 8 C -0.003970 12 C -0.003970 13 C 0.012567 Electronic spatial extent (au): = 894.9601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6936 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0008 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3356 YYYY= -120.6431 ZZZZ= -94.9166 XXXY= -0.0005 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2567 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9412 ZZXY= 0.0012 N-N= 2.132966379901D+02 E-N=-9.647740119113D+02 KE= 2.312830150470D+02 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RHF|3-21G|C6H10|YLC11|10-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,3.5716 506664,-2.8913312992,0.1250182438|C,2.8143827121,-4.2081569758,-0.1949 274339|H,3.8856223036,-2.9079144076,1.1620259338|H,2.8880633448,-2.055 5737951,0.000377629|C,1.5792252023,-4.3537526433,0.6593680565|H,2.5333 087246,-4.2037492058,-1.2448381956|H,3.4822373596,-5.0466769282,-0.036 4919031|C,1.397274255,-5.2949695602,1.561104086|H,0.8177857164,-3.6077 188838,0.5055914181|H,0.5037433176,-5.3468591125,2.1536137986|H,2.1345 044843,-6.0553621576,1.7428282594|C,6.0177548873,-2.7005533944,-0.3780 157895|C,4.764725724,-2.7091545998,-0.7805028105|H,6.8330056633,-2.580 5776062,-1.0658592531|H,6.280596782,-2.8107128376,0.6580855432|H,4.539 8987368,-2.5968923829,-1.8278046226||Version=EM64W-G09RevD.01|State=1- A|HF=-231.6926024|RMSD=5.507e-009|RMSF=1.297e-005|Dipole=-0.044195,0.0 383926,-0.0537959|Quadrupole=0.6434271,-1.3532347,0.7098075,-1.0445953 ,-0.1283876,-1.1076507|PG=C01 [X(C6H10)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:11:22 2014.