Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. 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 gauche linkage. 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 -1.05491 -2.00385 -0.54171 C 0.16442 -2.52454 -0.82225 H -1.49218 -1.28138 -1.19876 H -1.58035 -2.31522 0.33685 C 0.79377 -3.56436 0.12341 H 0.68986 -2.21317 -1.70081 C 2.32817 -3.44458 0.06991 H 0.45683 -3.3871 1.12339 H 0.50188 -4.54732 -0.18234 H 2.90589 -4.13521 -0.50816 H 2.17749 -3.00103 -0.8921 C 2.98993 -2.14453 0.56342 C 4.32328 -1.96063 0.40552 H 2.39698 -1.38645 1.03098 H 4.91623 -2.71872 -0.06205 H 4.78307 -1.05735 0.74841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.54 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,5,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A13 A(5,7,10) 120.433 estimate D2E/DX2 ! ! A14 A(5,7,11) 85.5934 estimate D2E/DX2 ! ! A15 A(5,7,12) 118.8606 estimate D2E/DX2 ! ! A16 A(10,7,11) 81.8292 estimate D2E/DX2 ! ! A17 A(10,7,12) 119.0778 estimate D2E/DX2 ! ! A18 A(11,7,12) 89.9246 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,5,9) 90.0 estimate D2E/DX2 ! ! D8 D(6,2,5,7) 30.0 estimate D2E/DX2 ! ! D9 D(6,2,5,8) 150.0 estimate D2E/DX2 ! ! D10 D(6,2,5,9) -90.0 estimate D2E/DX2 ! ! D11 D(2,5,7,10) -101.055 estimate D2E/DX2 ! ! D12 D(2,5,7,11) -23.2122 estimate D2E/DX2 ! ! D13 D(2,5,7,12) 64.2672 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 138.945 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -143.2122 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -55.7328 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 18.945 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 96.7878 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -175.7328 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -173.483 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 6.517 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -7.9593 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 172.0407 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -88.5577 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 91.4423 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 0.0001 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -179.9999 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054906 -2.003853 -0.541710 2 6 0 0.164417 -2.524537 -0.822254 3 1 0 -1.492183 -1.281376 -1.198761 4 1 0 -1.580348 -2.315221 0.336847 5 6 0 0.793769 -3.564362 0.123411 6 1 0 0.689858 -2.213170 -1.700810 7 6 0 2.328171 -3.444579 0.069911 8 1 0 0.456829 -3.387101 1.123386 9 1 0 0.501875 -4.547324 -0.182340 10 1 0 2.905894 -4.135213 -0.508156 11 1 0 2.177491 -3.001026 -0.892096 12 6 0 2.989930 -2.144531 0.563419 13 6 0 4.323277 -1.960633 0.405517 14 1 0 2.396977 -1.386448 1.030984 15 1 0 4.916230 -2.718716 -0.062048 16 1 0 4.783071 -1.057353 0.748409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 3.490808 2.691159 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 2.272510 7 C 3.727598 2.514809 4.569910 4.077159 1.540000 8 H 2.640315 2.148263 3.691218 2.432624 1.070000 9 H 3.003658 2.148263 3.959267 3.096368 1.070000 10 H 4.497974 3.195095 5.288138 4.914547 2.277239 11 H 3.400811 2.069876 4.064203 4.012727 1.806457 12 C 4.195450 3.169861 4.892816 4.579073 2.651914 13 C 5.461133 4.372817 6.070806 5.914663 3.887024 14 H 3.843183 3.116739 4.484235 4.142893 2.852591 15 H 6.032875 4.816155 6.665270 6.521308 4.212386 16 H 6.053284 5.094269 6.574227 6.499593 4.752919 6 7 8 9 10 6 H 0.000000 7 C 2.708485 0.000000 8 H 3.067328 2.148263 0.000000 9 H 2.790944 2.148263 1.747303 0.000000 10 H 3.166622 1.070000 3.036366 2.460751 0.000000 11 H 1.867562 1.070000 2.678039 2.387986 1.401557 12 C 3.228278 1.540000 2.876480 3.538359 2.262333 13 C 4.207390 2.509019 4.183248 4.651845 2.751830 14 H 3.325721 2.272510 2.788427 3.880039 3.191184 15 H 4.561068 2.691159 4.662429 4.779624 2.499385 16 H 4.908052 3.490808 4.927950 5.601323 3.817849 11 12 13 14 15 11 H 0.000000 12 C 1.874077 0.000000 13 C 2.714888 1.355200 0.000000 14 H 2.520569 1.070000 2.105120 0.000000 15 H 2.875651 2.105120 1.070000 3.052261 0.000000 16 H 3.641176 2.105120 1.070000 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658627 -0.712613 -0.080033 2 6 0 -1.543483 -0.163838 0.460215 3 1 0 -3.188173 -1.477757 0.448206 4 1 0 -3.009543 -0.380757 -1.034825 5 6 0 -0.781331 0.937394 -0.300055 6 1 0 -1.192567 -0.495694 1.415008 7 6 0 0.714717 0.867372 0.058466 8 1 0 -0.902824 0.793114 -1.353299 9 1 0 -1.169752 1.895469 -0.024153 10 1 0 1.135014 1.550993 0.766218 11 1 0 0.392697 0.376969 0.953288 12 6 0 1.516175 -0.386496 -0.337867 13 6 0 2.797176 -0.531944 0.079805 14 1 0 1.061617 -1.142852 -0.943014 15 1 0 3.251734 0.224410 0.684953 16 1 0 3.354032 -1.403139 -0.195568 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8425335 1.6347943 1.4866920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6763071057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-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=4722708. 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) = -231.594665284 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.18751 -11.18284 -11.17869 -11.16729 -11.16382 Alpha occ. eigenvalues -- -11.14965 -1.11236 -1.04450 -0.98084 -0.86802 Alpha occ. eigenvalues -- -0.77512 -0.76610 -0.64674 -0.62417 -0.61756 Alpha occ. eigenvalues -- -0.59637 -0.54601 -0.51982 -0.49847 -0.48703 Alpha occ. eigenvalues -- -0.46126 -0.36015 -0.32757 Alpha virt. eigenvalues -- 0.16403 0.19953 0.26383 0.29094 0.29813 Alpha virt. eigenvalues -- 0.30382 0.31422 0.33731 0.35238 0.37233 Alpha virt. eigenvalues -- 0.39460 0.39945 0.47038 0.50825 0.54357 Alpha virt. eigenvalues -- 0.56511 0.57602 0.85753 0.91163 0.92495 Alpha virt. eigenvalues -- 0.95343 0.99509 1.01327 1.02228 1.04772 Alpha virt. eigenvalues -- 1.06096 1.06372 1.10140 1.10464 1.14745 Alpha virt. eigenvalues -- 1.19004 1.25738 1.30258 1.30579 1.34222 Alpha virt. eigenvalues -- 1.35701 1.36465 1.38774 1.41443 1.44387 Alpha virt. eigenvalues -- 1.48441 1.53058 1.62191 1.64750 1.66357 Alpha virt. eigenvalues -- 1.74579 1.77842 2.02952 2.07713 2.21471 Alpha virt. eigenvalues -- 2.65502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215709 0.525922 0.393398 0.399575 -0.083122 -0.037359 2 C 0.525922 5.363112 -0.050548 -0.053426 0.292910 0.396552 3 H 0.393398 -0.050548 0.458896 -0.018145 0.002515 -0.001181 4 H 0.399575 -0.053426 -0.018145 0.456263 -0.001326 0.001893 5 C -0.083122 0.292910 0.002515 -0.001326 5.484008 -0.033571 6 H -0.037359 0.396552 -0.001181 0.001893 -0.033571 0.441362 7 C 0.005423 -0.099973 -0.000077 -0.000005 0.197428 -0.005344 8 H 0.000896 -0.053719 0.000046 0.001358 0.387544 0.001405 9 H -0.001186 -0.048788 -0.000057 0.000250 0.383439 0.001156 10 H -0.000119 0.004467 0.000001 0.000000 -0.016733 0.000355 11 H 0.002335 -0.035344 -0.000040 0.000017 -0.111275 0.000526 12 C -0.000359 0.010645 0.000003 0.000006 -0.055340 0.001412 13 C -0.000001 0.000029 0.000000 0.000000 0.002461 -0.000008 14 H 0.000179 0.000991 0.000002 0.000003 0.000135 0.000053 15 H 0.000000 -0.000003 0.000000 0.000000 0.000050 0.000000 16 H 0.000000 0.000002 0.000000 0.000000 -0.000040 0.000001 7 8 9 10 11 12 1 C 0.005423 0.000896 -0.001186 -0.000119 0.002335 -0.000359 2 C -0.099973 -0.053719 -0.048788 0.004467 -0.035344 0.010645 3 H -0.000077 0.000046 -0.000057 0.000001 -0.000040 0.000003 4 H -0.000005 0.001358 0.000250 0.000000 0.000017 0.000006 5 C 0.197428 0.387544 0.383439 -0.016733 -0.111275 -0.055340 6 H -0.005344 0.001405 0.001156 0.000355 0.000526 0.001412 7 C 5.650919 -0.041939 -0.042491 0.385833 0.355712 0.262905 8 H -0.041939 0.476603 -0.017053 0.000065 0.008632 -0.002698 9 H -0.042491 -0.017053 0.476811 -0.002306 0.002432 0.002490 10 H 0.385833 0.000065 -0.002306 0.474134 -0.069757 -0.022640 11 H 0.355712 0.008632 0.002432 -0.069757 0.676864 -0.106240 12 C 0.262905 -0.002698 0.002490 -0.022640 -0.106240 5.303283 13 C -0.095869 0.000062 -0.000041 0.003204 -0.006750 0.533496 14 H -0.030076 0.000583 0.000034 0.000945 0.000910 0.397315 15 H -0.001133 0.000002 0.000000 0.001661 0.000280 -0.056030 16 H 0.002392 -0.000001 0.000000 0.000022 -0.000121 -0.051381 13 14 15 16 1 C -0.000001 0.000179 0.000000 0.000000 2 C 0.000029 0.000991 -0.000003 0.000002 3 H 0.000000 0.000002 0.000000 0.000000 4 H 0.000000 0.000003 0.000000 0.000000 5 C 0.002461 0.000135 0.000050 -0.000040 6 H -0.000008 0.000053 0.000000 0.000001 7 C -0.095869 -0.030076 -0.001133 0.002392 8 H 0.000062 0.000583 0.000002 -0.000001 9 H -0.000041 0.000034 0.000000 0.000000 10 H 0.003204 0.000945 0.001661 0.000022 11 H -0.006750 0.000910 0.000280 -0.000121 12 C 0.533496 0.397315 -0.056030 -0.051381 13 C 5.231860 -0.034985 0.402651 0.396822 14 H -0.034985 0.424218 0.001871 -0.001331 15 H 0.402651 0.001871 0.466617 -0.018629 16 H 0.396822 -0.001331 -0.018629 0.465062 Mulliken charges: 1 1 C -0.421291 2 C -0.252829 3 H 0.215186 4 H 0.213535 5 C -0.449083 6 H 0.232747 7 C -0.543704 8 H 0.238213 9 H 0.245312 10 H 0.240867 11 H 0.281820 12 C -0.216865 13 C -0.432930 14 H 0.239154 15 H 0.202664 16 H 0.207202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007431 2 C -0.020082 5 C 0.034443 7 C -0.021017 12 C 0.022289 13 C -0.023064 Electronic spatial extent (au): = 838.9861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8531 Y= -0.1170 Z= 0.6668 Tot= 1.0891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8059 YY= -39.2351 ZZ= -38.6039 XY= 0.2004 XZ= 2.3354 YZ= 1.5233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2576 YY= 0.3132 ZZ= 0.9444 XY= 0.2004 XZ= 2.3354 YZ= 1.5233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7174 YYY= -0.2301 ZZZ= 0.7521 XYY= -0.8100 XXY= -6.8638 XXZ= 0.9551 XZZ= -3.8596 YZZ= 0.0509 YYZ= 1.5847 XYZ= 5.9606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.8083 YYYY= -175.1351 ZZZZ= -83.7467 XXXY= 10.3870 XXXZ= 27.0764 YYYX= -5.1370 YYYZ= 5.0263 ZZZX= 5.7326 ZZZY= 0.8740 XXYY= -170.4301 XXZZ= -169.2151 YYZZ= -42.8294 XXYZ= 3.3246 YYXZ= -4.0940 ZZXY= 3.5592 N-N= 2.146763071057D+02 E-N=-9.671933915586D+02 KE= 2.311752341059D+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 0.049092756 -0.015941679 -0.017262607 2 6 -0.062521482 0.010337105 0.033909224 3 1 -0.005344773 0.001001210 0.001402418 4 1 -0.004123112 0.003051227 0.001042184 5 6 0.000502782 -0.000101589 0.017010767 6 1 0.002943957 -0.002263237 -0.002568859 7 6 -0.016176268 0.070018247 -0.075948457 8 1 -0.010216997 -0.002480768 0.007362937 9 1 -0.003611973 -0.009562498 -0.001368159 10 1 0.021286044 -0.038821580 0.041856290 11 1 0.015075219 0.016665878 -0.031208055 12 6 0.061123793 -0.031690599 0.018554378 13 6 -0.051494949 0.000477670 0.009340018 14 1 -0.006530307 -0.002023014 -0.000440658 15 1 0.005680607 0.000041056 0.002317458 16 1 0.004314703 0.001292571 -0.003998878 ------------------------------------------------------------------- Cartesian Forces: Max 0.075948457 RMS 0.026155049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043287472 RMS 0.014622020 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 --- 0.01817 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.04356 0.05410 0.06085 0.08669 0.10400 Eigenvalues --- 0.12376 0.15601 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.22000 Eigenvalues --- 0.22000 0.22018 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=-7.56392953D-02 EMin= 2.36824030D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.17007244 RMS(Int)= 0.00995457 Iteration 2 RMS(Cart)= 0.01744722 RMS(Int)= 0.00399476 Iteration 3 RMS(Cart)= 0.00009399 RMS(Int)= 0.00399402 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00399402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04329 0.00000 -0.05838 -0.05838 2.50257 R2 2.02201 0.00200 0.00000 0.00370 0.00370 2.02571 R3 2.02201 0.00199 0.00000 0.00369 0.00369 2.02570 R4 2.91018 -0.00457 0.00000 -0.01050 -0.01050 2.89968 R5 2.02201 0.00290 0.00000 0.00536 0.00536 2.02737 R6 2.91018 0.03577 0.00000 0.08223 0.08223 2.99241 R7 2.02201 0.00969 0.00000 0.01794 0.01794 2.03994 R8 2.02201 0.01016 0.00000 0.01881 0.01881 2.04082 R9 2.02201 0.01394 0.00000 0.02581 0.02581 2.04781 R10 2.02201 0.03284 0.00000 0.06081 0.06081 2.08282 R11 2.91018 -0.01305 0.00000 -0.02999 -0.02999 2.88019 R12 2.56096 -0.04148 0.00000 -0.05594 -0.05594 2.50501 R13 2.02201 0.00199 0.00000 0.00369 0.00369 2.02570 R14 2.02201 0.00211 0.00000 0.00390 0.00390 2.02591 R15 2.02201 0.00166 0.00000 0.00308 0.00308 2.02509 A1 2.09440 0.00379 0.00000 0.01333 0.01333 2.10773 A2 2.09440 0.00289 0.00000 0.01019 0.01019 2.10458 A3 2.09440 -0.00668 0.00000 -0.02352 -0.02352 2.07088 A4 2.09440 0.01429 0.00000 0.04008 0.04008 2.13447 A5 2.09440 -0.00411 0.00000 -0.00935 -0.00935 2.08504 A6 2.09440 -0.01018 0.00000 -0.03073 -0.03074 2.06366 A7 1.91063 0.03184 0.00000 0.09566 0.09537 2.00601 A8 1.91063 -0.01379 0.00000 -0.04461 -0.04560 1.86503 A9 1.91063 -0.00740 0.00000 -0.01501 -0.01575 1.89488 A10 1.91063 -0.00340 0.00000 0.00014 0.00067 1.91130 A11 1.91063 -0.00866 0.00000 -0.01915 -0.01949 1.89114 A12 1.91063 0.00141 0.00000 -0.01703 -0.01789 1.89274 A13 2.10195 0.00703 0.00000 0.04141 0.02274 2.12470 A14 1.49389 0.02969 0.00000 0.18662 0.18330 1.67719 A15 2.07451 0.00799 0.00000 0.03494 0.01628 2.09079 A16 1.42819 0.00615 0.00000 0.07587 0.07443 1.50262 A17 2.07830 -0.00591 0.00000 0.00329 -0.01475 2.06355 A18 1.56948 -0.00036 0.00000 0.04918 0.04678 1.61626 A19 2.09440 0.01832 0.00000 0.05139 0.05135 2.14575 A20 2.09440 -0.01576 0.00000 -0.04892 -0.04895 2.04544 A21 2.09440 -0.00256 0.00000 -0.00247 -0.00251 2.09188 A22 2.09440 0.00349 0.00000 0.01230 0.01229 2.10669 A23 2.09440 0.00299 0.00000 0.01051 0.01051 2.10491 A24 2.09440 -0.00648 0.00000 -0.02281 -0.02281 2.07159 D1 3.14159 0.00103 0.00000 0.00876 0.00878 -3.13281 D2 0.00000 0.00046 0.00000 0.00332 0.00330 0.00330 D3 0.00000 0.00116 0.00000 0.00980 0.00981 0.00981 D4 3.14159 0.00059 0.00000 0.00435 0.00433 -3.13726 D5 -2.61799 -0.00006 0.00000 0.00678 0.00738 -2.61061 D6 -0.52360 0.00683 0.00000 0.03822 0.03735 -0.48625 D7 1.57080 -0.00443 0.00000 -0.01915 -0.01884 1.55196 D8 0.52360 0.00051 0.00000 0.01222 0.01280 0.53639 D9 2.61799 0.00740 0.00000 0.04366 0.04277 2.66076 D10 -1.57080 -0.00385 0.00000 -0.01370 -0.01342 -1.58422 D11 -1.76374 -0.02436 0.00000 -0.20848 -0.20980 -1.97354 D12 -0.40513 -0.00022 0.00000 -0.01238 -0.01212 -0.41725 D13 1.12167 0.01504 0.00000 0.14404 0.14594 1.26762 D14 2.42505 -0.02488 0.00000 -0.21252 -0.21447 2.21058 D15 -2.49953 -0.00074 0.00000 -0.01641 -0.01678 -2.51631 D16 -0.97272 0.01451 0.00000 0.14000 0.14127 -0.83145 D17 0.33065 -0.01922 0.00000 -0.18002 -0.18155 0.14910 D18 1.68927 0.00492 0.00000 0.01608 0.01613 1.70540 D19 -3.06712 0.02017 0.00000 0.17250 0.17419 -2.89293 D20 -3.02785 -0.02460 0.00000 -0.19743 -0.19564 3.05969 D21 0.11374 -0.02633 0.00000 -0.21377 -0.21182 -0.09808 D22 -0.13892 0.01614 0.00000 0.15585 0.15312 0.01420 D23 3.00268 0.01441 0.00000 0.13950 0.13694 3.13961 D24 -1.54562 0.00873 0.00000 0.04132 0.04202 -1.50360 D25 1.59597 0.00700 0.00000 0.02497 0.02584 1.62181 D26 0.00000 -0.00347 0.00000 -0.02929 -0.02942 -0.02942 D27 3.14159 -0.00385 0.00000 -0.03231 -0.03243 3.10916 D28 -3.14159 -0.00174 0.00000 -0.01295 -0.01282 3.12877 D29 0.00000 -0.00212 0.00000 -0.01596 -0.01583 -0.01584 Item Value Threshold Converged? Maximum Force 0.043287 0.000450 NO RMS Force 0.014622 0.000300 NO Maximum Displacement 0.481711 0.001800 NO RMS Displacement 0.164307 0.001200 NO Predicted change in Energy=-5.251900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184944 -2.050016 -0.511225 2 6 0 0.003725 -2.527437 -0.847257 3 1 0 -1.720275 -1.397077 -1.171669 4 1 0 -1.630810 -2.308758 0.428635 5 6 0 0.795411 -3.473068 0.065722 6 1 0 0.434947 -2.253564 -1.790667 7 6 0 2.369857 -3.358261 -0.058586 8 1 0 0.496766 -3.252461 1.079353 9 1 0 0.509579 -4.489491 -0.161192 10 1 0 2.970250 -4.165642 -0.461049 11 1 0 2.376754 -2.944655 -1.080195 12 6 0 3.087981 -2.141723 0.513525 13 6 0 4.408238 -2.023438 0.525172 14 1 0 2.477985 -1.352190 0.905476 15 1 0 5.031622 -2.809586 0.147435 16 1 0 4.873266 -1.138074 0.910230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324304 0.000000 3 H 1.071959 2.086895 0.000000 4 H 1.071952 2.085048 1.843947 0.000000 5 C 2.505943 1.534444 3.488489 2.715488 0.000000 6 H 2.074235 1.072838 2.400356 3.032442 2.250179 7 C 3.814839 2.628850 4.670586 4.164634 1.583513 8 H 2.608440 2.116737 3.663990 2.416731 1.079492 9 H 2.990814 2.139212 3.944152 3.112034 1.079956 10 H 4.663048 3.410739 5.492809 5.040764 2.342449 11 H 3.716153 2.420661 4.380526 4.329146 2.023115 12 C 4.395043 3.393101 5.149145 4.722509 2.688658 13 C 5.688453 4.640831 6.389856 6.046555 3.919826 14 H 3.988866 3.251960 4.684222 4.245538 2.834495 15 H 6.297338 5.133105 7.023056 6.687144 4.288632 16 H 6.289203 5.360179 6.919260 6.626118 4.774337 6 7 8 9 10 6 H 0.000000 7 C 2.822116 0.000000 8 H 3.039511 2.194212 0.000000 9 H 2.767694 2.179643 1.751958 0.000000 10 H 3.442628 1.083656 3.053663 2.499938 0.000000 11 H 2.180135 1.102181 2.879713 2.591800 1.492109 12 C 3.515735 1.524131 2.875464 3.551818 2.249422 13 C 4.604683 2.505498 4.137296 4.663909 2.762151 14 H 3.500809 2.228324 2.750725 3.854226 3.166264 15 H 5.019444 2.725523 4.650755 4.833860 2.541337 16 H 5.313928 3.483517 4.863433 5.605507 3.829888 11 12 13 14 15 11 H 0.000000 12 C 1.921064 0.000000 13 C 2.748230 1.325596 0.000000 14 H 2.547368 1.071953 2.078721 0.000000 15 H 2.928078 2.087535 1.072064 3.036394 0.000000 16 H 3.668528 2.086128 1.071630 2.404837 1.844149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778802 -0.646968 -0.078748 2 6 0 -1.700579 -0.087069 0.448252 3 1 0 -3.417610 -1.271401 0.513792 4 1 0 -3.029601 -0.484973 -1.108282 5 6 0 -0.768350 0.821497 -0.364135 6 1 0 -1.464352 -0.264568 1.479597 7 6 0 0.749605 0.793941 0.085937 8 1 0 -0.844731 0.507603 -1.394155 9 1 0 -1.126943 1.837407 -0.289014 10 1 0 1.228293 1.658834 0.529928 11 1 0 0.559158 0.462702 1.119771 12 6 0 1.608439 -0.427204 -0.220961 13 6 0 2.905886 -0.481334 0.045324 14 1 0 1.117627 -1.273970 -0.658195 15 1 0 3.412826 0.361599 0.471699 16 1 0 3.468137 -1.370408 -0.159154 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9622526 1.4932781 1.3893629 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 212.1410077694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998852 0.047529 0.004250 0.004269 Ang= 5.49 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=4722467. 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) = -231.639377743 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0022 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 0.014805537 -0.004418966 -0.005183326 2 6 -0.003199415 0.001894415 0.011362817 3 1 -0.003169145 -0.000363321 0.001463117 4 1 -0.003557852 0.002533807 0.000877584 5 6 0.013516339 -0.003827959 0.015977365 6 1 0.002722988 -0.002205330 -0.001852618 7 6 -0.016643377 0.054757823 -0.087306148 8 1 -0.001347521 -0.005171499 0.004357485 9 1 -0.000437442 -0.003512963 0.000340881 10 1 0.002029248 -0.023049636 0.043334873 11 1 -0.007316725 0.005550623 -0.009619506 12 6 0.016109833 -0.024247956 0.026350268 13 6 -0.016486121 0.001693742 0.001674946 14 1 -0.004359213 -0.000005788 -0.001389273 15 1 0.004028145 0.000235096 0.002068195 16 1 0.003304718 0.000137913 -0.002456658 ------------------------------------------------------------------- Cartesian Forces: Max 0.087306148 RMS 0.018447542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016286860 RMS 0.007267671 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= -4.47D-02 DEPred=-5.25D-02 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 5.0454D-01 1.9273D+00 Trust test= 8.51D-01 RLast= 6.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01228 0.01245 Eigenvalues --- 0.01939 0.02679 0.02681 0.02681 0.02685 Eigenvalues --- 0.03775 0.05320 0.06043 0.09606 0.12006 Eigenvalues --- 0.13074 0.15447 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.21008 0.21940 Eigenvalues --- 0.22000 0.24473 0.27985 0.28519 0.34598 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39054 Eigenvalues --- 0.52379 0.53933 RFO step: Lambda=-6.33113153D-02 EMin= 2.36572722D-03 Quartic linear search produced a step of 1.14409. Iteration 1 RMS(Cart)= 0.10464890 RMS(Int)= 0.07218309 Iteration 2 RMS(Cart)= 0.09383728 RMS(Int)= 0.02382892 Iteration 3 RMS(Cart)= 0.00868160 RMS(Int)= 0.02303525 Iteration 4 RMS(Cart)= 0.00011413 RMS(Int)= 0.02303509 Iteration 5 RMS(Cart)= 0.00001169 RMS(Int)= 0.02303509 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.02303509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50257 -0.00878 -0.06680 0.03860 -0.02819 2.47438 R2 2.02571 0.00046 0.00423 -0.00214 0.00210 2.02780 R3 2.02570 0.00164 0.00422 0.00224 0.00646 2.03215 R4 2.89968 -0.00947 -0.01201 -0.03316 -0.04518 2.85450 R5 2.02737 0.00216 0.00614 0.00243 0.00857 2.03594 R6 2.99241 -0.01598 0.09408 -0.15737 -0.06330 2.92911 R7 2.03994 0.00341 0.02052 -0.00600 0.01452 2.05447 R8 2.04082 0.00335 0.02152 -0.00712 0.01441 2.05523 R9 2.04781 0.00220 0.02953 -0.01862 0.01090 2.05872 R10 2.08282 0.01095 0.06958 -0.02255 0.04702 2.12984 R11 2.88019 -0.00663 -0.03431 -0.00029 -0.03459 2.84560 R12 2.50501 -0.00892 -0.06400 0.03564 -0.02837 2.47665 R13 2.02570 0.00197 0.00422 0.00346 0.00768 2.03338 R14 2.02591 0.00144 0.00446 0.00129 0.00575 2.03166 R15 2.02509 0.00067 0.00352 -0.00073 0.00279 2.02788 A1 2.10773 0.00174 0.01525 -0.00010 0.01515 2.12288 A2 2.10458 0.00325 0.01165 0.01378 0.02544 2.13002 A3 2.07088 -0.00498 -0.02691 -0.01368 -0.04059 2.03029 A4 2.13447 0.00470 0.04585 -0.01280 0.03301 2.16748 A5 2.08504 0.00074 -0.01070 0.01857 0.00782 2.09287 A6 2.06366 -0.00544 -0.03516 -0.00581 -0.04101 2.02265 A7 2.00601 -0.01080 0.10912 -0.15119 -0.04214 1.96387 A8 1.86503 0.00497 -0.05217 0.07971 0.02652 1.89155 A9 1.89488 0.00403 -0.01802 0.04229 0.02338 1.91827 A10 1.91130 0.00253 0.00077 0.01561 0.01728 1.92858 A11 1.89114 0.00262 -0.02230 0.03157 0.00910 1.90024 A12 1.89274 -0.00316 -0.02047 -0.01268 -0.03431 1.85843 A13 2.12470 -0.00300 0.02602 -0.04266 -0.12099 2.00370 A14 1.67719 0.00320 0.20971 -0.01810 0.19482 1.87201 A15 2.09079 -0.00237 0.01863 -0.02572 -0.09779 1.99300 A16 1.50262 0.01157 0.08516 0.16653 0.25942 1.76204 A17 2.06355 0.00292 -0.01688 0.03803 -0.09503 1.96852 A18 1.61626 0.01060 0.05352 0.16702 0.22130 1.83757 A19 2.14575 0.00853 0.05875 -0.00219 0.05636 2.20211 A20 2.04544 -0.00826 -0.05601 -0.00576 -0.06195 1.98350 A21 2.09188 -0.00029 -0.00287 0.00772 0.00462 2.09650 A22 2.10669 0.00290 0.01407 0.00928 0.02334 2.13003 A23 2.10491 0.00201 0.01203 0.00457 0.01659 2.12150 A24 2.07159 -0.00491 -0.02610 -0.01385 -0.03996 2.03163 D1 -3.13281 0.00123 0.01005 0.01720 0.02738 -3.10543 D2 0.00330 0.00061 0.00378 0.00748 0.01112 0.01442 D3 0.00981 0.00102 0.01123 0.01283 0.02419 0.03401 D4 -3.13726 0.00041 0.00496 0.00311 0.00793 -3.12933 D5 -2.61061 0.00026 0.00844 0.00637 0.01557 -2.59505 D6 -0.48625 0.00019 0.04273 -0.01251 0.02917 -0.45708 D7 1.55196 0.00118 -0.02155 0.03636 0.01541 1.56737 D8 0.53639 0.00085 0.01464 0.01590 0.03110 0.56749 D9 2.66076 0.00078 0.04893 -0.00298 0.04470 2.70546 D10 -1.58422 0.00177 -0.01535 0.04589 0.03094 -1.55328 D11 -1.97354 -0.01532 -0.24003 -0.18075 -0.40072 -2.37426 D12 -0.41725 0.00001 -0.01386 0.00039 -0.01490 -0.43214 D13 1.26762 0.01384 0.16697 0.17991 0.32906 1.59668 D14 2.21058 -0.01629 -0.24537 -0.19267 -0.41863 1.79196 D15 -2.51631 -0.00095 -0.01920 -0.01154 -0.03280 -2.54911 D16 -0.83145 0.01287 0.16163 0.16798 0.31116 -0.52029 D17 0.14910 -0.01544 -0.20771 -0.20454 -0.39237 -0.24326 D18 1.70540 -0.00011 0.01846 -0.02340 -0.00654 1.69886 D19 -2.89293 0.01372 0.19929 0.15612 0.33742 -2.55551 D20 3.05969 -0.01309 -0.22383 -0.15393 -0.36092 2.69877 D21 -0.09808 -0.01427 -0.24235 -0.17015 -0.39501 -0.49309 D22 0.01420 0.01538 0.17518 0.19861 0.35567 0.36987 D23 3.13961 0.01420 0.15667 0.18239 0.32158 -2.82200 D24 -1.50360 -0.00348 0.04808 -0.08048 -0.03209 -1.53570 D25 1.62181 -0.00466 0.02956 -0.09670 -0.06618 1.55563 D26 -0.02942 -0.00230 -0.03366 -0.02384 -0.05794 -0.08736 D27 3.10916 -0.00255 -0.03710 -0.02625 -0.06380 3.04537 D28 3.12877 -0.00102 -0.01467 -0.00708 -0.02130 3.10747 D29 -0.01584 -0.00127 -0.01812 -0.00949 -0.02715 -0.04299 Item Value Threshold Converged? Maximum Force 0.016287 0.000450 NO RMS Force 0.007268 0.000300 NO Maximum Displacement 0.660976 0.001800 NO RMS Displacement 0.184472 0.001200 NO Predicted change in Energy=-4.472929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177051 -2.056765 -0.442312 2 6 0 -0.040543 -2.565608 -0.847180 3 1 0 -1.808971 -1.494557 -1.102672 4 1 0 -1.530054 -2.179430 0.566033 5 6 0 0.870927 -3.402934 0.018748 6 1 0 0.285531 -2.411998 -1.862469 7 6 0 2.365911 -3.230634 -0.352588 8 1 0 0.702759 -3.130017 1.057589 9 1 0 0.604880 -4.453630 -0.071173 10 1 0 2.935667 -4.158140 -0.396837 11 1 0 2.407148 -2.902266 -1.429969 12 6 0 3.072725 -2.148231 0.419633 13 6 0 4.358894 -2.086092 0.663650 14 1 0 2.423097 -1.352954 0.741085 15 1 0 5.031370 -2.876929 0.383991 16 1 0 4.798062 -1.235256 1.148179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309385 0.000000 3 H 1.073068 2.083210 0.000000 4 H 1.075369 2.089245 1.825218 0.000000 5 C 2.493784 1.510537 3.475821 2.749761 0.000000 6 H 2.069343 1.077373 2.409550 3.041062 2.205361 7 C 3.733444 2.545172 4.583256 4.138531 1.550018 8 H 2.633489 2.121132 3.694624 2.476024 1.087178 9 H 3.009648 2.140884 3.955601 3.183701 1.087579 10 H 4.618690 3.405407 5.486754 4.978461 2.237455 11 H 3.812718 2.538537 4.456952 4.473038 2.170121 12 C 4.337270 3.386954 5.155158 4.605212 2.565718 13 C 5.645414 4.676279 6.443009 5.890496 3.783634 14 H 3.854457 3.172166 4.618429 4.042413 2.670846 15 H 6.316639 5.228480 7.135221 6.600903 4.209438 16 H 6.237508 5.400314 6.984729 6.424593 4.625671 6 7 8 9 10 6 H 0.000000 7 C 2.697756 0.000000 8 H 3.035848 2.182842 0.000000 9 H 2.734774 2.162440 1.742307 0.000000 10 H 3.495757 1.089425 2.856269 2.371907 0.000000 11 H 2.220062 1.127065 3.024030 2.738837 1.709946 12 C 3.611927 1.505825 2.643413 3.412626 2.173740 13 C 4.804142 2.512906 3.822603 4.498647 2.728294 14 H 3.531183 2.173723 2.493530 3.685087 3.070287 15 H 5.271217 2.787889 4.388013 4.720908 2.577433 16 H 5.550825 3.485569 4.513295 5.424714 3.794580 11 12 13 14 15 11 H 0.000000 12 C 2.105372 0.000000 13 C 2.976356 1.310586 0.000000 14 H 2.667226 1.076017 2.071424 0.000000 15 H 3.190240 2.090110 1.075107 3.041891 0.000000 16 H 3.891303 2.083528 1.073107 2.412475 1.825789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752946 -0.643048 -0.038273 2 6 0 -1.740698 0.066666 0.393177 3 1 0 -3.498051 -1.026200 0.632165 4 1 0 -2.885722 -0.872699 -1.080410 5 6 0 -0.685016 0.671249 -0.502221 6 1 0 -1.634998 0.266781 1.446511 7 6 0 0.700067 0.758405 0.188073 8 1 0 -0.621728 0.074506 -1.408780 9 1 0 -0.988012 1.669290 -0.810337 10 1 0 1.226003 1.700909 0.040004 11 1 0 0.518304 0.786888 1.300021 12 6 0 1.579680 -0.442382 -0.039743 13 6 0 2.889383 -0.461380 0.004450 14 1 0 1.031767 -1.353282 -0.206672 15 1 0 3.468617 0.434365 0.138552 16 1 0 3.440990 -1.377619 -0.083833 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5546571 1.5126403 1.4231495 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 213.9616052708 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= 9.30D-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 gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995328 0.096315 0.006061 0.002946 Ang= 11.08 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=4722471. 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) = -231.682037111 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.007824196 0.005186452 0.002082496 2 6 0.005904860 -0.003113144 -0.003259683 3 1 -0.000332845 0.000522956 0.000309224 4 1 -0.000032088 0.000093195 -0.000404211 5 6 0.004298068 -0.005602325 0.006547905 6 1 -0.001281655 -0.001339267 0.000424123 7 6 0.008046575 0.007795031 -0.039520369 8 1 0.002584721 -0.002618681 -0.000557800 9 1 -0.000972492 0.001528294 -0.002704759 10 1 -0.004820380 0.000613693 0.013176071 11 1 -0.004297040 -0.004610389 0.020094185 12 6 -0.009483843 0.000158989 0.001880608 13 6 0.006362189 -0.001127007 0.001810991 14 1 0.001522015 0.002829728 -0.000745053 15 1 0.000243704 0.000705266 -0.001077404 16 1 0.000082408 -0.001022791 0.001943675 ------------------------------------------------------------------- Cartesian Forces: Max 0.039520369 RMS 0.007573441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020708822 RMS 0.003635726 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.27D-02 DEPred=-4.47D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 8.4853D-01 3.7539D+00 Trust test= 9.54D-01 RLast= 1.25D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01260 0.01290 Eigenvalues --- 0.02575 0.02681 0.02682 0.02682 0.03131 Eigenvalues --- 0.03928 0.05163 0.05389 0.09266 0.11252 Eigenvalues --- 0.12895 0.13172 0.15535 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16021 0.20496 0.21903 Eigenvalues --- 0.22070 0.24407 0.28214 0.28522 0.36448 Eigenvalues --- 0.36993 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37792 0.39183 Eigenvalues --- 0.52514 0.53946 RFO step: Lambda=-6.86795728D-03 EMin= 2.35515088D-03 Quartic linear search produced a step of 0.17591. Iteration 1 RMS(Cart)= 0.12316514 RMS(Int)= 0.00932934 Iteration 2 RMS(Cart)= 0.01401440 RMS(Int)= 0.00533667 Iteration 3 RMS(Cart)= 0.00014451 RMS(Int)= 0.00533593 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00533593 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00533593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47438 0.00998 -0.00496 0.02756 0.02260 2.49698 R2 2.02780 0.00028 0.00037 0.00040 0.00077 2.02857 R3 2.03215 -0.00038 0.00114 -0.00209 -0.00096 2.03120 R4 2.85450 0.00339 -0.00795 0.01934 0.01140 2.86590 R5 2.03594 -0.00098 0.00151 -0.00423 -0.00272 2.03322 R6 2.92911 -0.00108 -0.01113 0.00032 -0.01081 2.91830 R7 2.05447 -0.00159 0.00255 -0.00743 -0.00487 2.04960 R8 2.05523 -0.00101 0.00253 -0.00573 -0.00320 2.05203 R9 2.05872 -0.00358 0.00192 -0.01338 -0.01146 2.04725 R10 2.12984 -0.02071 0.00827 -0.07091 -0.06264 2.06720 R11 2.84560 0.00247 -0.00609 0.01524 0.00916 2.85475 R12 2.47665 0.00699 -0.00499 0.02120 0.01621 2.49286 R13 2.03338 0.00095 0.00135 0.00175 0.00311 2.03648 R14 2.03166 -0.00009 0.00101 -0.00114 -0.00013 2.03153 R15 2.02788 0.00010 0.00049 -0.00019 0.00030 2.02818 A1 2.12288 0.00059 0.00267 0.00159 0.00424 2.12712 A2 2.13002 -0.00013 0.00447 -0.00483 -0.00037 2.12964 A3 2.03029 -0.00046 -0.00714 0.00326 -0.00389 2.02639 A4 2.16748 0.00219 0.00581 0.00537 0.01115 2.17863 A5 2.09287 -0.00134 0.00138 -0.00804 -0.00669 2.08618 A6 2.02265 -0.00085 -0.00721 0.00295 -0.00430 2.01835 A7 1.96387 0.00210 -0.00741 0.01453 0.00714 1.97101 A8 1.89155 0.00141 0.00466 0.00911 0.01384 1.90539 A9 1.91827 -0.00212 0.00411 -0.01409 -0.01006 1.90820 A10 1.92858 -0.00330 0.00304 -0.03005 -0.02692 1.90167 A11 1.90024 0.00119 0.00160 0.01420 0.01587 1.91611 A12 1.85843 0.00060 -0.00604 0.00554 -0.00043 1.85800 A13 2.00370 -0.00531 -0.02128 -0.04498 -0.08780 1.91590 A14 1.87201 0.00075 0.03427 0.01046 0.04808 1.92010 A15 1.99300 -0.00097 -0.01720 -0.00744 -0.04168 1.95132 A16 1.76204 0.00479 0.04563 0.04763 0.09945 1.86150 A17 1.96852 0.00035 -0.01672 -0.00721 -0.05156 1.91696 A18 1.83757 0.00198 0.03893 0.01715 0.05826 1.89583 A19 2.20211 -0.00308 0.00991 -0.02419 -0.01459 2.18752 A20 1.98350 0.00382 -0.01090 0.03382 0.02261 2.00611 A21 2.09650 -0.00071 0.00081 -0.00745 -0.00695 2.08955 A22 2.13003 -0.00008 0.00411 -0.00418 -0.00016 2.12986 A23 2.12150 0.00045 0.00292 0.00049 0.00332 2.12482 A24 2.03163 -0.00036 -0.00703 0.00388 -0.00324 2.02839 D1 -3.10543 -0.00040 0.00482 -0.02461 -0.01976 -3.12519 D2 0.01442 -0.00023 0.00196 -0.00857 -0.00664 0.00778 D3 0.03401 -0.00012 0.00426 -0.01363 -0.00935 0.02466 D4 -3.12933 0.00004 0.00140 0.00240 0.00377 -3.12555 D5 -2.59505 0.00214 0.00274 0.12340 0.12613 -2.46892 D6 -0.45708 0.00034 0.00513 0.10129 0.10643 -0.35065 D7 1.56737 0.00070 0.00271 0.10536 0.10814 1.67551 D8 0.56749 0.00199 0.00547 0.10808 0.11350 0.68099 D9 2.70546 0.00019 0.00786 0.08597 0.09380 2.79926 D10 -1.55328 0.00055 0.00544 0.09004 0.09551 -1.45777 D11 -2.37426 -0.00374 -0.07049 -0.14655 -0.21008 -2.58435 D12 -0.43214 -0.00018 -0.00262 -0.10530 -0.10893 -0.54107 D13 1.59668 0.00221 0.05788 -0.08152 -0.02974 1.56694 D14 1.79196 -0.00465 -0.07364 -0.14685 -0.21349 1.57846 D15 -2.54911 -0.00109 -0.00577 -0.10560 -0.11233 -2.66144 D16 -0.52029 0.00130 0.05473 -0.08182 -0.03315 -0.55344 D17 -0.24326 -0.00420 -0.06902 -0.14480 -0.20675 -0.45002 D18 1.69886 -0.00064 -0.00115 -0.10355 -0.10559 1.59326 D19 -2.55551 0.00175 0.05935 -0.07977 -0.02641 -2.58192 D20 2.69877 -0.00466 -0.06349 -0.15139 -0.21023 2.48854 D21 -0.49309 -0.00403 -0.06948 -0.10072 -0.16522 -0.65831 D22 0.36987 0.00384 0.06256 -0.06973 -0.01262 0.35725 D23 -2.82200 0.00447 0.05657 -0.01907 0.03239 -2.78960 D24 -1.53570 -0.00298 -0.00565 -0.13153 -0.13688 -1.67258 D25 1.55563 -0.00235 -0.01164 -0.08086 -0.09187 1.46376 D26 -0.08736 0.00151 -0.01019 0.07469 0.06425 -0.02310 D27 3.04537 0.00226 -0.01122 0.10142 0.08995 3.13532 D28 3.10747 0.00073 -0.00375 0.02001 0.01650 3.12398 D29 -0.04299 0.00148 -0.00478 0.04674 0.04220 -0.00078 Item Value Threshold Converged? Maximum Force 0.020709 0.000450 NO RMS Force 0.003636 0.000300 NO Maximum Displacement 0.417160 0.001800 NO RMS Displacement 0.131025 0.001200 NO Predicted change in Energy=-6.131290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133666 -2.012700 -0.361838 2 6 0 -0.057236 -2.600658 -0.853316 3 1 0 -1.800661 -1.442789 -0.980440 4 1 0 -1.388782 -2.070473 0.680710 5 6 0 0.917604 -3.436662 -0.046617 6 1 0 0.167936 -2.504388 -1.901009 7 6 0 2.387739 -3.218827 -0.466270 8 1 0 0.811356 -3.192180 1.004715 9 1 0 0.658700 -4.486544 -0.145970 10 1 0 2.948297 -4.135359 -0.326943 11 1 0 2.441070 -2.977591 -1.531922 12 6 0 3.034128 -2.098907 0.314809 13 6 0 4.283879 -2.085434 0.736871 14 1 0 2.391680 -1.258447 0.520334 15 1 0 4.952166 -2.910105 0.566519 16 1 0 4.686142 -1.254378 1.284075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321343 0.000000 3 H 1.073475 2.096748 0.000000 4 H 1.074862 2.099369 1.822924 0.000000 5 C 2.516891 1.516568 3.498074 2.777570 0.000000 6 H 2.074843 1.075933 2.418638 3.045805 2.206787 7 C 3.723700 2.551438 4.578359 4.110522 1.544298 8 H 2.653631 2.134627 3.718043 2.490746 1.084601 9 H 3.062528 2.137631 4.001154 3.273069 1.085889 10 H 4.601013 3.415494 5.498144 4.908093 2.165750 11 H 3.883150 2.616126 4.544450 4.515127 2.176655 12 C 4.223244 3.342573 5.048103 4.438110 2.529800 13 C 5.528313 4.651820 6.354823 5.672959 3.710994 14 H 3.711494 3.112175 4.456683 3.870013 2.690530 15 H 6.221297 5.215917 7.081438 6.397315 4.114716 16 H 6.095429 5.374062 6.873292 6.159120 4.553568 6 7 8 9 10 6 H 0.000000 7 C 2.737960 0.000000 8 H 3.054551 2.156267 0.000000 9 H 2.692574 2.167781 1.738608 0.000000 10 H 3.587222 1.083360 2.688757 2.323432 0.000000 11 H 2.351018 1.093917 3.022672 2.715630 1.746334 12 C 3.645452 1.510670 2.571367 3.399380 2.136902 13 C 4.906620 2.515447 3.654455 4.436965 2.667896 14 H 3.515723 2.194651 2.543889 3.723948 3.050299 15 H 5.398348 2.781771 4.173474 4.628893 2.512968 16 H 5.667581 3.493626 4.341323 5.358378 3.730353 11 12 13 14 15 11 H 0.000000 12 C 2.129371 0.000000 13 C 3.056029 1.319165 0.000000 14 H 2.677620 1.077661 2.076347 0.000000 15 H 3.273165 2.097682 1.075039 3.047326 0.000000 16 H 3.992449 2.093288 1.073267 2.418238 1.824030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688486 -0.707766 -0.057799 2 6 0 -1.754917 0.130939 0.355687 3 1 0 -3.461336 -1.063343 0.596890 4 1 0 -2.714568 -1.079552 -1.065977 5 6 0 -0.646373 0.690675 -0.514832 6 1 0 -1.758408 0.466255 1.378029 7 6 0 0.703201 0.802542 0.227456 8 1 0 -0.519154 0.053315 -1.383132 9 1 0 -0.941570 1.666068 -0.889829 10 1 0 1.262124 1.648669 -0.153781 11 1 0 0.530967 0.993900 1.290646 12 6 0 1.524729 -0.457857 0.091037 13 6 0 2.836013 -0.502812 -0.045740 14 1 0 0.958475 -1.374398 0.116742 15 1 0 3.435376 0.388447 -0.091906 16 1 0 3.363099 -1.433698 -0.132537 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7620739 1.5679777 1.4548565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3392369450 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= 9.63D-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 gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.027297 0.003421 0.001485 Ang= 3.16 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=4722514. 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) = -231.687714282 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005888266 -0.001240289 -0.001765345 2 6 -0.003858327 0.003257679 0.004541340 3 1 0.000237853 -0.000411423 -0.000405051 4 1 0.000333011 -0.000425983 -0.000065400 5 6 -0.005471059 0.000999728 0.002047279 6 1 -0.000691731 -0.001280699 -0.000760951 7 6 0.005488304 0.000083238 -0.004961994 8 1 -0.000574933 -0.001612431 0.000501973 9 1 0.000351826 -0.000088712 -0.003382748 10 1 0.001422080 0.000261830 0.000805922 11 1 -0.002341959 -0.001913137 0.004147705 12 6 0.003004753 0.003025312 0.001050433 13 6 -0.004546717 -0.001538720 0.000261141 14 1 0.001044186 0.000471130 -0.001171089 15 1 -0.000173292 0.000146768 -0.000531435 16 1 -0.000112260 0.000265710 -0.000311781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005888266 RMS 0.002363541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007018045 RMS 0.001474530 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.68D-03 DEPred=-6.13D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.4270D+00 1.8746D+00 Trust test= 9.26D-01 RLast= 6.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00237 0.00238 0.01257 0.01291 Eigenvalues --- 0.02664 0.02682 0.02682 0.02781 0.03887 Eigenvalues --- 0.04184 0.04941 0.05350 0.09275 0.10370 Eigenvalues --- 0.12751 0.12993 0.15344 0.15983 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20119 0.21868 Eigenvalues --- 0.21985 0.24672 0.28125 0.28828 0.33971 Eigenvalues --- 0.36735 0.37082 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.39150 Eigenvalues --- 0.53777 0.55630 RFO step: Lambda=-3.60743736D-03 EMin= 2.11586818D-03 Quartic linear search produced a step of 0.21391. Iteration 1 RMS(Cart)= 0.16904903 RMS(Int)= 0.00812662 Iteration 2 RMS(Cart)= 0.01321510 RMS(Int)= 0.00039773 Iteration 3 RMS(Cart)= 0.00007173 RMS(Int)= 0.00039556 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49698 -0.00702 0.00483 -0.01451 -0.00967 2.48730 R2 2.02857 -0.00013 0.00016 -0.00051 -0.00035 2.02823 R3 2.03120 -0.00012 -0.00020 -0.00028 -0.00049 2.03071 R4 2.86590 -0.00210 0.00244 -0.00895 -0.00651 2.85939 R5 2.03322 0.00048 -0.00058 0.00155 0.00096 2.03418 R6 2.91830 0.00391 -0.00231 0.01240 0.01009 2.92839 R7 2.04960 0.00018 -0.00104 0.00062 -0.00042 2.04917 R8 2.05203 0.00031 -0.00068 0.00083 0.00015 2.05218 R9 2.04725 0.00062 -0.00245 0.00217 -0.00028 2.04697 R10 2.06720 -0.00458 -0.01340 -0.00880 -0.02220 2.04500 R11 2.85475 0.00106 0.00196 0.00353 0.00549 2.86024 R12 2.49286 -0.00478 0.00347 -0.00965 -0.00618 2.48668 R13 2.03648 -0.00048 0.00066 -0.00162 -0.00096 2.03553 R14 2.03153 -0.00014 -0.00003 -0.00041 -0.00044 2.03109 R15 2.02818 0.00000 0.00006 -0.00006 0.00001 2.02819 A1 2.12712 -0.00039 0.00091 -0.00307 -0.00219 2.12494 A2 2.12964 -0.00031 -0.00008 -0.00190 -0.00200 2.12764 A3 2.02639 0.00070 -0.00083 0.00506 0.00421 2.03060 A4 2.17863 -0.00011 0.00238 -0.00216 0.00021 2.17884 A5 2.08618 0.00013 -0.00143 0.00164 0.00019 2.08637 A6 2.01835 -0.00002 -0.00092 0.00045 -0.00049 2.01787 A7 1.97101 -0.00115 0.00153 -0.01177 -0.01028 1.96073 A8 1.90539 0.00003 0.00296 0.00072 0.00370 1.90908 A9 1.90820 0.00038 -0.00215 -0.00059 -0.00282 1.90538 A10 1.90167 0.00072 -0.00576 0.00906 0.00333 1.90500 A11 1.91611 -0.00021 0.00339 -0.00623 -0.00289 1.91323 A12 1.85800 0.00032 -0.00009 0.01018 0.01011 1.86811 A13 1.91590 0.00063 -0.01878 0.01602 -0.00418 1.91172 A14 1.92010 -0.00152 0.01029 -0.02504 -0.01439 1.90570 A15 1.95132 0.00025 -0.00892 0.00335 -0.00679 1.94452 A16 1.86150 0.00036 0.02127 -0.00106 0.02081 1.88231 A17 1.91696 -0.00014 -0.01103 0.01033 -0.00279 1.91417 A18 1.89583 0.00042 0.01246 -0.00407 0.00850 1.90432 A19 2.18752 -0.00129 -0.00312 -0.00564 -0.00883 2.17869 A20 2.00611 0.00109 0.00484 0.00463 0.00941 2.01551 A21 2.08955 0.00020 -0.00149 0.00095 -0.00060 2.08895 A22 2.12986 -0.00025 -0.00004 -0.00155 -0.00167 2.12820 A23 2.12482 -0.00012 0.00071 -0.00102 -0.00039 2.12443 A24 2.02839 0.00037 -0.00069 0.00294 0.00217 2.03056 D1 -3.12519 0.00031 -0.00423 0.01561 0.01138 -3.11381 D2 0.00778 0.00018 -0.00142 0.00497 0.00355 0.01133 D3 0.02466 -0.00009 -0.00200 0.00021 -0.00179 0.02287 D4 -3.12555 -0.00022 0.00081 -0.01043 -0.00963 -3.13518 D5 -2.46892 0.00050 0.02698 0.12508 0.15207 -2.31685 D6 -0.35065 0.00067 0.02277 0.12930 0.15207 -0.19858 D7 1.67551 0.00129 0.02313 0.14158 0.16470 1.84021 D8 0.68099 0.00062 0.02428 0.13534 0.15963 0.84062 D9 2.79926 0.00080 0.02007 0.13957 0.15963 2.95889 D10 -1.45777 0.00141 0.02043 0.15184 0.17226 -1.28550 D11 -2.58435 -0.00084 -0.04494 -0.15756 -0.20192 -2.78627 D12 -0.54107 -0.00093 -0.02330 -0.16412 -0.18758 -0.72866 D13 1.56694 -0.00128 -0.00636 -0.18415 -0.19099 1.37594 D14 1.57846 -0.00062 -0.04567 -0.15708 -0.20215 1.37631 D15 -2.66144 -0.00071 -0.02403 -0.16365 -0.18782 -2.84926 D16 -0.55344 -0.00106 -0.00709 -0.18367 -0.19123 -0.74466 D17 -0.45002 -0.00131 -0.04423 -0.17100 -0.21460 -0.66462 D18 1.59326 -0.00139 -0.02259 -0.17756 -0.20026 1.39300 D19 -2.58192 -0.00174 -0.00565 -0.19759 -0.20367 -2.78559 D20 2.48854 0.00005 -0.04497 -0.09599 -0.14065 2.34790 D21 -0.65831 -0.00007 -0.03534 -0.11000 -0.14499 -0.80330 D22 0.35725 -0.00082 -0.00270 -0.12585 -0.12890 0.22835 D23 -2.78960 -0.00094 0.00693 -0.13987 -0.13324 -2.92284 D24 -1.67258 -0.00141 -0.02928 -0.12799 -0.15730 -1.82988 D25 1.46376 -0.00153 -0.01965 -0.14201 -0.16164 1.30212 D26 -0.02310 0.00034 0.01374 0.00247 0.01618 -0.00692 D27 3.13532 -0.00036 0.01924 -0.02473 -0.00552 3.12980 D28 3.12398 0.00046 0.00353 0.01710 0.02067 -3.13854 D29 -0.00078 -0.00024 0.00903 -0.01010 -0.00104 -0.00182 Item Value Threshold Converged? Maximum Force 0.007018 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.574666 0.001800 NO RMS Displacement 0.174182 0.001200 NO Predicted change in Energy=-3.021647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999071 -1.929702 -0.250080 2 6 0 -0.027230 -2.602557 -0.829077 3 1 0 -1.665020 -1.303131 -0.812110 4 1 0 -1.172353 -1.980544 0.809242 5 6 0 0.928330 -3.530756 -0.111518 6 1 0 0.115748 -2.518980 -1.892703 7 6 0 2.404847 -3.277370 -0.507834 8 1 0 0.820204 -3.400695 0.959586 9 1 0 0.662027 -4.559448 -0.335569 10 1 0 2.998154 -4.152749 -0.273227 11 1 0 2.463346 -3.113547 -1.575931 12 6 0 2.970504 -2.070993 0.210214 13 6 0 4.148348 -2.028657 0.795423 14 1 0 2.340106 -1.197595 0.216233 15 1 0 4.807425 -2.877569 0.808761 16 1 0 4.504987 -1.141149 1.282298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316224 0.000000 3 H 1.073292 2.090730 0.000000 4 H 1.074605 2.093393 1.824936 0.000000 5 C 2.509472 1.513122 3.489787 2.768362 0.000000 6 H 2.070817 1.076443 2.411868 3.041320 2.203770 7 C 3.670056 2.544321 4.533655 4.026513 1.549637 8 H 2.633795 2.134123 3.703379 2.451471 1.084376 9 H 3.111610 2.132615 4.030613 3.365455 1.085966 10 H 4.573870 3.444563 5.491440 4.825281 2.167301 11 H 3.892005 2.649881 4.572137 4.493445 2.162138 12 C 3.998671 3.217001 4.808622 4.186918 2.530789 13 C 5.253456 4.517059 6.075015 5.320937 3.667064 14 H 3.450150 2.944635 4.136383 3.647196 2.746666 15 H 5.977875 5.111950 6.855554 6.046684 4.039918 16 H 5.767552 5.209089 6.517804 5.758520 4.521661 6 7 8 9 10 6 H 0.000000 7 C 2.780826 0.000000 8 H 3.067447 2.163245 0.000000 9 H 2.624233 2.170443 1.745037 0.000000 10 H 3.687841 1.083209 2.613213 2.372084 0.000000 11 H 2.442349 1.082169 3.034998 2.621807 1.750142 12 C 3.573876 1.513574 2.636941 3.437929 2.137332 13 C 4.871171 2.509494 3.603607 4.454041 2.641349 14 H 3.337880 2.203164 2.777827 3.797695 3.066844 15 H 5.425710 2.768690 4.024219 4.617632 2.463786 16 H 5.589675 3.489785 4.334434 5.391716 3.709439 11 12 13 14 15 11 H 0.000000 12 C 2.129423 0.000000 13 C 3.104761 1.315895 0.000000 14 H 2.626388 1.077155 2.072647 0.000000 15 H 3.352186 2.093585 1.074807 3.043199 0.000000 16 H 4.028415 2.090122 1.073270 2.413791 1.825065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529976 -0.812624 -0.106058 2 6 0 -1.718902 0.122715 0.340870 3 1 0 -3.287226 -1.248565 0.517227 4 1 0 -2.473816 -1.178486 -1.114903 5 6 0 -0.651957 0.808272 -0.484467 6 1 0 -1.804882 0.456911 1.360502 7 6 0 0.710732 0.872582 0.250594 8 1 0 -0.525804 0.277805 -1.421784 9 1 0 -0.981787 1.813460 -0.729686 10 1 0 1.321753 1.652724 -0.186869 11 1 0 0.542993 1.125848 1.289252 12 6 0 1.442311 -0.450291 0.175044 13 6 0 2.718662 -0.587827 -0.114075 14 1 0 0.846467 -1.322133 0.387469 15 1 0 3.347173 0.257129 -0.329097 16 1 0 3.189909 -1.551656 -0.143556 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4121554 1.7039836 1.5336604 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 215.7605670796 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= 9.64D-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 gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.010053 0.000836 -0.000744 Ang= -1.16 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=4722783. 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) = -231.690901863 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000260910 0.000904043 0.000168158 2 6 0.000736567 -0.000581411 0.001204638 3 1 0.000127623 0.000378700 0.000097208 4 1 -0.000017076 -0.000068516 -0.000032171 5 6 -0.002288039 0.001809422 0.001534042 6 1 -0.000229164 -0.000952011 -0.000575514 7 6 0.000327185 0.001423153 0.005653746 8 1 0.000144229 -0.001332358 0.000266773 9 1 0.000758172 -0.000188908 -0.002565046 10 1 0.001213127 0.000028994 -0.000324260 11 1 -0.000209260 -0.000889927 -0.003483668 12 6 -0.000682043 0.000740839 -0.002151891 13 6 -0.000093012 -0.000517074 0.000254986 14 1 -0.000064960 -0.000698693 -0.000587362 15 1 -0.000019178 -0.000023957 0.000291536 16 1 0.000034920 -0.000032295 0.000248825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005653746 RMS 0.001293010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003292334 RMS 0.000710000 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.19D-03 DEPred=-3.02D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 2.4000D+00 2.3922D+00 Trust test= 1.05D+00 RLast= 7.97D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00246 0.01260 0.01326 Eigenvalues --- 0.02679 0.02681 0.02723 0.02815 0.03961 Eigenvalues --- 0.04157 0.05066 0.05308 0.09225 0.10240 Eigenvalues --- 0.12717 0.12878 0.15539 0.15984 0.16000 Eigenvalues --- 0.16001 0.16016 0.16056 0.20305 0.21809 Eigenvalues --- 0.22002 0.24437 0.28184 0.28780 0.35627 Eigenvalues --- 0.36810 0.37150 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37417 0.39142 Eigenvalues --- 0.53836 0.57486 RFO step: Lambda=-1.07991288D-03 EMin= 1.58934768D-03 Quartic linear search produced a step of 0.84906. Iteration 1 RMS(Cart)= 0.19990957 RMS(Int)= 0.02092895 Iteration 2 RMS(Cart)= 0.04089627 RMS(Int)= 0.00035699 Iteration 3 RMS(Cart)= 0.00058373 RMS(Int)= 0.00009929 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48730 0.00045 -0.00821 0.00904 0.00083 2.48813 R2 2.02823 0.00009 -0.00029 0.00063 0.00034 2.02857 R3 2.03071 -0.00003 -0.00041 0.00014 -0.00027 2.03044 R4 2.85939 -0.00116 -0.00553 -0.00265 -0.00817 2.85121 R5 2.03418 0.00046 0.00082 0.00139 0.00221 2.03639 R6 2.92839 0.00051 0.00857 -0.00573 0.00284 2.93123 R7 2.04917 0.00009 -0.00036 0.00028 -0.00008 2.04909 R8 2.05218 0.00052 0.00012 0.00198 0.00211 2.05428 R9 2.04697 0.00057 -0.00024 0.00184 0.00160 2.04857 R10 2.04500 0.00329 -0.01885 0.02433 0.00548 2.05048 R11 2.86024 -0.00165 0.00466 -0.01253 -0.00787 2.85237 R12 2.48668 0.00027 -0.00525 0.00597 0.00072 2.48740 R13 2.03553 -0.00053 -0.00081 -0.00163 -0.00244 2.03309 R14 2.03109 0.00001 -0.00037 0.00031 -0.00006 2.03103 R15 2.02819 0.00010 0.00001 0.00044 0.00045 2.02864 A1 2.12494 0.00017 -0.00186 0.00338 0.00147 2.12641 A2 2.12764 -0.00011 -0.00170 0.00025 -0.00150 2.12614 A3 2.03060 -0.00006 0.00357 -0.00353 -0.00001 2.03059 A4 2.17884 0.00039 0.00018 0.00336 0.00338 2.18222 A5 2.08637 0.00022 0.00017 0.00283 0.00284 2.08921 A6 2.01787 -0.00060 -0.00041 -0.00566 -0.00623 2.01163 A7 1.96073 -0.00108 -0.00873 -0.00676 -0.01561 1.94513 A8 1.90908 0.00053 0.00314 0.00910 0.01223 1.92132 A9 1.90538 0.00061 -0.00239 0.00406 0.00133 1.90671 A10 1.90500 0.00019 0.00283 -0.00148 0.00143 1.90643 A11 1.91323 -0.00049 -0.00245 -0.01103 -0.01362 1.89961 A12 1.86811 0.00032 0.00859 0.00682 0.01537 1.88349 A13 1.91172 0.00074 -0.00355 0.00878 0.00523 1.91695 A14 1.90570 -0.00029 -0.01222 0.00198 -0.01022 1.89548 A15 1.94452 -0.00053 -0.00577 -0.00134 -0.00715 1.93737 A16 1.88231 -0.00051 0.01767 -0.01593 0.00171 1.88402 A17 1.91417 0.00029 -0.00237 0.00636 0.00394 1.91811 A18 1.90432 0.00030 0.00721 -0.00041 0.00666 1.91098 A19 2.17869 -0.00002 -0.00750 0.00431 -0.00346 2.17523 A20 2.01551 -0.00070 0.00799 -0.01176 -0.00404 2.01147 A21 2.08895 0.00073 -0.00051 0.00784 0.00705 2.09600 A22 2.12820 0.00010 -0.00142 0.00224 0.00069 2.12889 A23 2.12443 0.00006 -0.00033 0.00117 0.00071 2.12513 A24 2.03056 -0.00016 0.00184 -0.00324 -0.00153 2.02903 D1 -3.11381 -0.00047 0.00967 -0.04622 -0.03660 3.13278 D2 0.01133 -0.00020 0.00301 -0.00580 -0.00275 0.00858 D3 0.02287 -0.00019 -0.00152 -0.01957 -0.02114 0.00174 D4 -3.13518 0.00007 -0.00817 0.02084 0.01271 -3.12247 D5 -2.31685 0.00054 0.12912 0.10486 0.23398 -2.08287 D6 -0.19858 0.00042 0.12912 0.10482 0.23385 0.03526 D7 1.84021 0.00145 0.13984 0.12050 0.26034 2.10054 D8 0.84062 0.00027 0.13554 0.06579 0.20140 1.04202 D9 2.95889 0.00016 0.13554 0.06576 0.20127 -3.12303 D10 -1.28550 0.00119 0.14626 0.08144 0.22776 -1.05774 D11 -2.78627 -0.00034 -0.17144 -0.06099 -0.23249 -3.01876 D12 -0.72866 -0.00071 -0.15927 -0.07400 -0.23340 -0.96206 D13 1.37594 -0.00086 -0.16216 -0.07406 -0.23627 1.13968 D14 1.37631 -0.00043 -0.17164 -0.06702 -0.23866 1.13765 D15 -2.84926 -0.00079 -0.15947 -0.08004 -0.23957 -3.08883 D16 -0.74466 -0.00094 -0.16236 -0.08010 -0.24244 -0.98710 D17 -0.66462 -0.00063 -0.18221 -0.06810 -0.25020 -0.91481 D18 1.39300 -0.00100 -0.17004 -0.08111 -0.25111 1.14189 D19 -2.78559 -0.00115 -0.17293 -0.08117 -0.25398 -3.03957 D20 2.34790 -0.00020 -0.11942 -0.03070 -0.15002 2.19787 D21 -0.80330 0.00013 -0.12310 0.01643 -0.10670 -0.91000 D22 0.22835 -0.00098 -0.10944 -0.04520 -0.15455 0.07380 D23 -2.92284 -0.00065 -0.11313 0.00193 -0.11123 -3.03407 D24 -1.82988 -0.00070 -0.13356 -0.02936 -0.16292 -1.99279 D25 1.30212 -0.00037 -0.13724 0.01777 -0.11959 1.18252 D26 -0.00692 -0.00006 0.01374 -0.00058 0.01324 0.00632 D27 3.12980 0.00035 -0.00469 0.04145 0.03684 -3.11655 D28 -3.13854 -0.00040 0.01755 -0.04946 -0.03199 3.11265 D29 -0.00182 0.00001 -0.00088 -0.00742 -0.00839 -0.01021 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.650094 0.001800 NO RMS Displacement 0.233821 0.001200 NO Predicted change in Energy=-2.341732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784115 -1.825399 -0.108561 2 6 0 0.011899 -2.618939 -0.794316 3 1 0 -1.417365 -1.104814 -0.590323 4 1 0 -0.828338 -1.857145 0.964520 5 6 0 0.937562 -3.647366 -0.192688 6 1 0 0.041989 -2.545977 -1.869033 7 6 0 2.418591 -3.354969 -0.549176 8 1 0 0.826185 -3.662966 0.885797 9 1 0 0.673354 -4.631869 -0.570433 10 1 0 3.046310 -4.171796 -0.211634 11 1 0 2.508191 -3.288411 -1.628487 12 6 0 2.879952 -2.060546 0.075267 13 6 0 3.942407 -1.937036 0.842418 14 1 0 2.253124 -1.208093 -0.119402 15 1 0 4.574625 -2.773635 1.078102 16 1 0 4.215980 -0.996481 1.281658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316664 0.000000 3 H 1.073473 2.092125 0.000000 4 H 1.074460 2.092805 1.824963 0.000000 5 C 2.508149 1.508797 3.488318 2.768108 0.000000 6 H 2.073871 1.077611 2.416975 3.043185 2.196642 7 C 3.576458 2.528636 4.447409 3.882949 1.551138 8 H 2.637890 2.139120 3.708988 2.450435 1.084333 9 H 3.195906 2.130618 4.100198 3.508597 1.087080 10 H 4.493146 3.458111 5.429013 4.664102 2.173064 11 H 3.910224 2.715788 4.610409 4.461460 2.158064 12 C 3.676204 3.048558 4.452344 3.818842 2.522435 13 C 4.822534 4.311935 5.610035 4.772976 3.609123 14 H 3.099355 2.732963 3.702016 3.330400 2.772387 15 H 5.569867 4.934405 6.439919 5.481320 3.950512 16 H 5.255546 4.961486 5.937224 5.127033 4.466421 6 7 8 9 10 6 H 0.000000 7 C 2.836323 0.000000 8 H 3.074364 2.165587 0.000000 9 H 2.536913 2.162587 1.755772 0.000000 10 H 3.796867 1.084054 2.528284 2.443630 0.000000 11 H 2.586739 1.085067 3.048123 2.508184 1.754256 12 C 3.474187 1.509408 2.728125 3.449306 2.137139 13 C 4.789158 2.503813 3.562521 4.465981 2.628339 14 H 3.120939 2.195714 3.012139 3.797545 3.069396 15 H 5.411305 2.763054 3.857291 4.625000 2.440087 16 H 5.454356 3.484971 4.331000 5.403378 3.698740 11 12 13 14 15 11 H 0.000000 12 C 2.132752 0.000000 13 C 3.160468 1.316277 0.000000 14 H 2.582657 1.075865 2.076086 0.000000 15 H 3.443947 2.094300 1.074776 3.045375 0.000000 16 H 4.079023 2.091073 1.073508 2.420859 1.824373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277931 -0.960011 -0.140045 2 6 0 -1.670918 0.118039 0.310452 3 1 0 -2.978557 -1.508141 0.460805 4 1 0 -2.091883 -1.344684 -1.125884 5 6 0 -0.668049 0.935515 -0.465728 6 1 0 -1.869917 0.463936 1.311451 7 6 0 0.709918 0.967412 0.245763 8 1 0 -0.545934 0.526507 -1.462512 9 1 0 -1.035618 1.953760 -0.564795 10 1 0 1.371416 1.658220 -0.264509 11 1 0 0.567846 1.327545 1.259415 12 6 0 1.331882 -0.407411 0.282272 13 6 0 2.537276 -0.695139 -0.161378 14 1 0 0.702932 -1.185262 0.678321 15 1 0 3.180747 0.053128 -0.587036 16 1 0 2.925901 -1.695439 -0.133271 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9963954 1.9459275 1.6646538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9851818481 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= 9.66D-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 gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001953 0.001793 -0.004095 Ang= 0.56 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=4723027. 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) = -231.692435203 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000671194 0.000585162 -0.000258177 2 6 -0.000559595 0.000253286 -0.000408983 3 1 -0.000169187 -0.000180895 -0.000033653 4 1 -0.000428180 -0.000516759 -0.000025047 5 6 -0.000508848 -0.000716369 0.000813303 6 1 -0.000759674 -0.000529035 0.000129067 7 6 -0.000243300 0.002230184 0.001425245 8 1 0.000018602 -0.000343189 -0.000371731 9 1 0.000234331 0.000267692 -0.000026893 10 1 -0.000155210 -0.000201311 -0.000476160 11 1 0.000307117 -0.000619346 -0.001587669 12 6 0.000203434 -0.000317812 0.001304777 13 6 -0.000899857 -0.000089434 0.001101777 14 1 0.001530466 -0.000074505 -0.000580939 15 1 0.000395467 0.000117509 -0.000520998 16 1 0.000363238 0.000134822 -0.000483919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230184 RMS 0.000682374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629402 RMS 0.000790188 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.53D-03 DEPred=-2.34D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 4.0232D+00 2.9314D+00 Trust test= 6.55D-01 RLast= 9.77D-01 DXMaxT set to 2.93D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00243 0.00358 0.01266 0.01393 Eigenvalues --- 0.02682 0.02685 0.02737 0.02879 0.04075 Eigenvalues --- 0.04133 0.05145 0.05431 0.09012 0.10174 Eigenvalues --- 0.12675 0.12771 0.15540 0.15980 0.16000 Eigenvalues --- 0.16001 0.16016 0.16072 0.20478 0.21859 Eigenvalues --- 0.22222 0.24694 0.28107 0.28780 0.35282 Eigenvalues --- 0.36859 0.37151 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37287 0.39383 Eigenvalues --- 0.53835 0.57524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.18096700D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88341 0.11659 Iteration 1 RMS(Cart)= 0.06530821 RMS(Int)= 0.00192413 Iteration 2 RMS(Cart)= 0.00239814 RMS(Int)= 0.00005027 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00005022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 -0.00028 -0.00010 0.00096 0.00086 2.48900 R2 2.02857 -0.00001 -0.00004 0.00008 0.00004 2.02861 R3 2.03044 0.00001 0.00003 -0.00004 -0.00001 2.03042 R4 2.85121 0.00074 0.00095 0.00064 0.00160 2.85281 R5 2.03639 -0.00019 -0.00026 0.00006 -0.00020 2.03619 R6 2.93123 0.00161 -0.00033 0.00423 0.00390 2.93512 R7 2.04909 -0.00037 0.00001 -0.00098 -0.00097 2.04812 R8 2.05428 -0.00029 -0.00025 -0.00024 -0.00048 2.05380 R9 2.04857 -0.00009 -0.00019 0.00014 -0.00004 2.04852 R10 2.05048 0.00157 -0.00064 0.00728 0.00664 2.05712 R11 2.85237 0.00063 0.00092 -0.00059 0.00033 2.85270 R12 2.48740 -0.00004 -0.00008 0.00100 0.00092 2.48832 R13 2.03309 -0.00085 0.00028 -0.00267 -0.00239 2.03070 R14 2.03103 0.00003 0.00001 0.00005 0.00006 2.03109 R15 2.02864 0.00001 -0.00005 0.00013 0.00008 2.02871 A1 2.12641 0.00002 -0.00017 0.00061 0.00038 2.12679 A2 2.12614 -0.00009 0.00018 -0.00082 -0.00071 2.12543 A3 2.03059 0.00007 0.00000 0.00038 0.00032 2.03091 A4 2.18222 0.00016 -0.00039 0.00112 0.00066 2.18289 A5 2.08921 -0.00022 -0.00033 -0.00005 -0.00044 2.08877 A6 2.01163 0.00007 0.00073 -0.00079 -0.00013 2.01151 A7 1.94513 0.00237 0.00182 0.00583 0.00763 1.95275 A8 1.92132 -0.00028 -0.00143 0.00895 0.00748 1.92880 A9 1.90671 -0.00099 -0.00015 -0.00731 -0.00741 1.89930 A10 1.90643 -0.00060 -0.00017 0.00158 0.00133 1.90776 A11 1.89961 -0.00084 0.00159 -0.01106 -0.00946 1.89015 A12 1.88349 0.00026 -0.00179 0.00166 -0.00011 1.88337 A13 1.91695 -0.00145 -0.00061 -0.00617 -0.00682 1.91013 A14 1.89548 -0.00076 0.00119 -0.00456 -0.00350 1.89198 A15 1.93737 0.00363 0.00083 0.01727 0.01806 1.95543 A16 1.88402 0.00016 -0.00020 -0.01184 -0.01208 1.87194 A17 1.91811 -0.00120 -0.00046 -0.00142 -0.00185 1.91626 A18 1.91098 -0.00048 -0.00078 0.00591 0.00509 1.91608 A19 2.17523 -0.00006 0.00040 -0.00066 -0.00040 2.17483 A20 2.01147 0.00061 0.00047 0.00204 0.00237 2.01384 A21 2.09600 -0.00054 -0.00082 -0.00053 -0.00149 2.09451 A22 2.12889 0.00001 -0.00008 0.00039 0.00019 2.12908 A23 2.12513 0.00002 -0.00008 0.00033 0.00014 2.12527 A24 2.02903 -0.00002 0.00018 -0.00031 -0.00024 2.02878 D1 3.13278 0.00044 0.00427 0.01081 0.01508 -3.13532 D2 0.00858 -0.00001 0.00032 -0.00958 -0.00926 -0.00068 D3 0.00174 -0.00035 0.00246 -0.00959 -0.00712 -0.00538 D4 -3.12247 -0.00080 -0.00148 -0.02997 -0.03146 3.12926 D5 -2.08287 -0.00043 -0.02728 0.06889 0.04158 -2.04129 D6 0.03526 0.00021 -0.02727 0.08088 0.05366 0.08892 D7 2.10054 -0.00023 -0.03035 0.08381 0.05345 2.15399 D8 1.04202 0.00000 -0.02348 0.08847 0.06496 1.10698 D9 -3.12303 0.00063 -0.02347 0.10047 0.07704 -3.04599 D10 -1.05774 0.00019 -0.02656 0.10340 0.07683 -0.98092 D11 -3.01876 0.00091 0.02711 0.03744 0.06454 -2.95422 D12 -0.96206 -0.00016 0.02721 0.01696 0.04421 -0.91785 D13 1.13968 0.00099 0.02755 0.03196 0.05953 1.19921 D14 1.13765 0.00012 0.02783 0.02129 0.04909 1.18674 D15 -3.08883 -0.00095 0.02793 0.00081 0.02876 -3.06008 D16 -0.98710 0.00020 0.02827 0.01581 0.04408 -0.94302 D17 -0.91481 0.00062 0.02917 0.02473 0.05386 -0.86096 D18 1.14189 -0.00045 0.02928 0.00424 0.03353 1.17541 D19 -3.03957 0.00070 0.02961 0.01925 0.04885 -2.99071 D20 2.19787 -0.00035 0.01749 -0.11461 -0.09714 2.10074 D21 -0.91000 -0.00096 0.01244 -0.14370 -0.13129 -1.04129 D22 0.07380 -0.00013 0.01802 -0.11732 -0.09931 -0.02551 D23 -3.03407 -0.00074 0.01297 -0.14641 -0.13347 3.11565 D24 -1.99279 0.00068 0.01900 -0.10559 -0.08654 -2.07933 D25 1.18252 0.00007 0.01394 -0.13468 -0.12069 1.06183 D26 0.00632 0.00024 -0.00154 -0.00023 -0.00176 0.00456 D27 -3.11655 -0.00087 -0.00430 -0.02764 -0.03193 3.13471 D28 3.11265 0.00090 0.00373 0.03023 0.03395 -3.13658 D29 -0.01021 -0.00020 0.00098 0.00281 0.00378 -0.00643 Item Value Threshold Converged? Maximum Force 0.003629 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.192355 0.001800 NO RMS Displacement 0.065262 0.001200 NO Predicted change in Energy=-3.109319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794330 -1.827460 -0.113865 2 6 0 -0.019107 -2.646130 -0.794758 3 1 0 -1.468216 -1.148690 -0.601244 4 1 0 -0.794017 -1.810325 0.960452 5 6 0 0.947153 -3.633250 -0.185695 6 1 0 -0.055071 -2.642841 -1.871660 7 6 0 2.418171 -3.315982 -0.570245 8 1 0 0.852597 -3.640448 0.893969 9 1 0 0.706691 -4.628969 -0.548890 10 1 0 3.054269 -4.143315 -0.276944 11 1 0 2.479259 -3.230054 -1.653708 12 6 0 2.909131 -2.041050 0.071897 13 6 0 3.938574 -1.963638 0.889282 14 1 0 2.354914 -1.155438 -0.179707 15 1 0 4.517811 -2.827951 1.158836 16 1 0 4.252523 -1.029901 1.315989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317121 0.000000 3 H 1.073495 2.092771 0.000000 4 H 1.074454 2.092802 1.825158 0.000000 5 C 2.509740 1.509643 3.489946 2.769184 0.000000 6 H 2.073932 1.077507 2.417317 3.043023 2.197235 7 C 3.569894 2.537604 4.449957 3.863702 1.553201 8 H 2.648588 2.144839 3.718964 2.462744 1.083821 9 H 3.207921 2.125766 4.104303 3.531995 1.086825 10 H 4.494607 3.457649 5.433767 4.667258 2.169893 11 H 3.880048 2.705660 4.585010 4.423099 2.159856 12 C 3.714263 3.113164 4.517808 3.815242 2.539845 13 C 4.839961 4.354885 5.667379 4.735609 3.590513 14 H 3.220820 2.869917 3.846305 3.412420 2.849803 15 H 5.553340 4.942996 6.461448 5.412064 3.899471 16 H 5.305780 5.031329 6.034628 5.118890 4.467432 6 7 8 9 10 6 H 0.000000 7 C 2.874671 0.000000 8 H 3.076977 2.168000 0.000000 9 H 2.504936 2.157210 1.755080 0.000000 10 H 3.802965 1.084032 2.543870 2.412663 0.000000 11 H 2.610585 1.088581 3.050428 2.513878 1.749332 12 C 3.595284 1.509582 2.731887 3.454482 2.135947 13 C 4.902379 2.504132 3.512118 4.429153 2.625465 14 H 3.298954 2.196468 3.095967 3.862428 3.070172 15 H 5.489028 2.763400 3.763523 4.548036 2.435898 16 H 5.596253 3.485525 4.307267 5.385535 3.696835 11 12 13 14 15 11 H 0.000000 12 C 2.139214 0.000000 13 C 3.193776 1.316762 0.000000 14 H 2.547974 1.074602 2.074585 0.000000 15 H 3.496825 2.094874 1.074808 3.044194 0.000000 16 H 4.099297 2.091623 1.073549 2.419459 1.824297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282663 -0.970394 -0.130067 2 6 0 -1.704512 0.138650 0.282933 3 1 0 -3.025968 -1.474691 0.457788 4 1 0 -2.043232 -1.413838 -1.079004 5 6 0 -0.659094 0.910099 -0.485825 6 1 0 -1.978610 0.560256 1.235897 7 6 0 0.699140 0.952049 0.266422 8 1 0 -0.511700 0.475218 -1.467569 9 1 0 -1.005825 1.931192 -0.621232 10 1 0 1.357784 1.664182 -0.217500 11 1 0 0.520797 1.312820 1.277879 12 6 0 1.360832 -0.403849 0.316827 13 6 0 2.548023 -0.675744 -0.183687 14 1 0 0.793100 -1.175716 0.803317 15 1 0 3.144802 0.072621 -0.672579 16 1 0 2.978496 -1.656917 -0.116614 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0470257 1.9164976 1.6519125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4456987992 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= 9.85D-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 gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007278 0.002021 -0.002129 Ang= 0.90 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=4722914. 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) = -231.692610883 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 0.000193991 -0.000835824 -0.000397214 2 6 -0.000975390 0.000046640 0.000775353 3 1 0.000205949 0.000118498 -0.000032630 4 1 0.000287535 0.000224055 -0.000001661 5 6 0.000101662 -0.000090548 -0.000303998 6 1 0.000441683 0.000439951 0.000212674 7 6 0.000252375 -0.000001993 -0.000782850 8 1 -0.000097779 0.000248155 -0.000251468 9 1 -0.000004264 -0.000087408 0.000309093 10 1 -0.000026001 -0.000180434 0.000648494 11 1 0.000227897 0.000484549 0.000968740 12 6 0.000575139 -0.000617484 -0.001347955 13 6 -0.000215232 0.000013668 -0.000808116 14 1 -0.000422059 0.000413868 0.000562459 15 1 -0.000178797 -0.000069553 0.000088579 16 1 -0.000366707 -0.000106140 0.000360500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347955 RMS 0.000456248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993290 RMS 0.000359770 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 6 7 DE= -1.76D-04 DEPred=-3.11D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.9299D+00 1.0633D+00 Trust test= 5.65D-01 RLast= 3.54D-01 DXMaxT set to 2.93D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00242 0.00357 0.01265 0.01552 Eigenvalues --- 0.02680 0.02696 0.02723 0.03080 0.04110 Eigenvalues --- 0.04257 0.05258 0.05516 0.09073 0.10322 Eigenvalues --- 0.12828 0.12970 0.15498 0.15975 0.16000 Eigenvalues --- 0.16002 0.16014 0.16026 0.20363 0.21869 Eigenvalues --- 0.22495 0.24655 0.28308 0.28880 0.35365 Eigenvalues --- 0.36924 0.37130 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37253 0.37493 0.39396 Eigenvalues --- 0.53839 0.57409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.47631237D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70211 0.29091 0.00698 Iteration 1 RMS(Cart)= 0.01254971 RMS(Int)= 0.00009269 Iteration 2 RMS(Cart)= 0.00009913 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48900 -0.00093 -0.00026 -0.00161 -0.00187 2.48713 R2 2.02861 -0.00004 -0.00001 -0.00008 -0.00010 2.02851 R3 2.03042 0.00000 0.00001 0.00004 0.00005 2.03047 R4 2.85281 -0.00033 -0.00042 -0.00052 -0.00094 2.85187 R5 2.03619 -0.00023 0.00004 -0.00049 -0.00045 2.03575 R6 2.93512 -0.00008 -0.00118 0.00097 -0.00021 2.93491 R7 2.04812 -0.00024 0.00029 -0.00073 -0.00044 2.04768 R8 2.05380 -0.00002 0.00013 -0.00022 -0.00009 2.05371 R9 2.04852 0.00030 0.00000 0.00053 0.00053 2.04906 R10 2.05712 -0.00091 -0.00202 -0.00012 -0.00214 2.05498 R11 2.85270 -0.00099 -0.00004 -0.00193 -0.00197 2.85072 R12 2.48832 -0.00083 -0.00028 -0.00126 -0.00154 2.48678 R13 2.03070 0.00043 0.00073 0.00003 0.00076 2.03146 R14 2.03109 -0.00002 -0.00002 0.00001 0.00000 2.03109 R15 2.02871 -0.00006 -0.00003 -0.00008 -0.00011 2.02861 A1 2.12679 -0.00004 -0.00012 -0.00013 -0.00025 2.12654 A2 2.12543 -0.00001 0.00022 -0.00016 0.00007 2.12550 A3 2.03091 0.00006 -0.00010 0.00032 0.00023 2.03115 A4 2.18289 -0.00010 -0.00022 -0.00004 -0.00027 2.18262 A5 2.08877 0.00003 0.00011 -0.00011 -0.00001 2.08876 A6 2.01151 0.00007 0.00008 0.00019 0.00026 2.01177 A7 1.95275 -0.00035 -0.00216 0.00140 -0.00076 1.95200 A8 1.92880 -0.00024 -0.00231 -0.00132 -0.00363 1.92517 A9 1.89930 0.00039 0.00220 0.00125 0.00345 1.90275 A10 1.90776 0.00014 -0.00040 -0.00052 -0.00091 1.90685 A11 1.89015 0.00018 0.00291 -0.00017 0.00273 1.89288 A12 1.88337 -0.00009 -0.00007 -0.00068 -0.00076 1.88262 A13 1.91013 0.00000 0.00199 -0.00425 -0.00225 1.90788 A14 1.89198 0.00065 0.00111 0.00226 0.00341 1.89539 A15 1.95543 -0.00084 -0.00533 0.00202 -0.00330 1.95213 A16 1.87194 0.00013 0.00359 0.00117 0.00477 1.87671 A17 1.91626 0.00036 0.00052 -0.00120 -0.00070 1.91556 A18 1.91608 -0.00025 -0.00156 -0.00001 -0.00156 1.91452 A19 2.17483 -0.00040 0.00014 -0.00129 -0.00116 2.17367 A20 2.01384 0.00050 -0.00068 0.00295 0.00226 2.01611 A21 2.09451 -0.00010 0.00039 -0.00166 -0.00127 2.09324 A22 2.12908 -0.00009 -0.00006 -0.00030 -0.00034 2.12874 A23 2.12527 0.00000 -0.00005 0.00010 0.00007 2.12534 A24 2.02878 0.00010 0.00008 0.00022 0.00032 2.02910 D1 -3.13532 -0.00039 -0.00424 -0.00728 -0.01151 3.13635 D2 -0.00068 -0.00001 0.00278 0.00220 0.00497 0.00429 D3 -0.00538 0.00012 0.00227 -0.00380 -0.00153 -0.00691 D4 3.12926 0.00050 0.00928 0.00568 0.01496 -3.13897 D5 -2.04129 0.00032 -0.01402 0.00907 -0.00495 -2.04624 D6 0.08892 0.00008 -0.01762 0.00844 -0.00918 0.07974 D7 2.15399 0.00006 -0.01774 0.00759 -0.01015 2.14385 D8 1.10698 -0.00004 -0.02076 -0.00003 -0.02078 1.08619 D9 -3.04599 -0.00028 -0.02435 -0.00066 -0.02502 -3.07101 D10 -0.98092 -0.00030 -0.02448 -0.00151 -0.02599 -1.00690 D11 -2.95422 -0.00056 -0.01760 0.00231 -0.01528 -2.96950 D12 -0.91785 -0.00005 -0.01154 0.00265 -0.00890 -0.92675 D13 1.19921 -0.00045 -0.01608 0.00545 -0.01064 1.18856 D14 1.18674 -0.00011 -0.01296 0.00341 -0.00953 1.17720 D15 -3.06008 0.00040 -0.00689 0.00375 -0.00315 -3.06323 D16 -0.94302 -0.00001 -0.01144 0.00655 -0.00490 -0.94792 D17 -0.86096 -0.00018 -0.01430 0.00461 -0.00967 -0.87063 D18 1.17541 0.00033 -0.00823 0.00495 -0.00329 1.17213 D19 -2.99071 -0.00008 -0.01278 0.00775 -0.00504 -2.99575 D20 2.10074 -0.00031 0.02998 -0.02331 0.00667 2.10741 D21 -1.04129 0.00017 0.03986 -0.01284 0.02704 -1.01425 D22 -0.02551 0.00001 0.03066 -0.01843 0.01223 -0.01328 D23 3.11565 0.00049 0.04054 -0.00795 0.03260 -3.13494 D24 -2.07933 -0.00021 0.02692 -0.01913 0.00776 -2.07157 D25 1.06183 0.00027 0.03679 -0.00866 0.02813 1.08996 D26 0.00456 0.00009 0.00043 0.00821 0.00862 0.01318 D27 3.13471 0.00070 0.00925 0.01029 0.01953 -3.12895 D28 -3.13658 -0.00041 -0.00989 -0.00272 -0.01259 3.13401 D29 -0.00643 0.00020 -0.00107 -0.00064 -0.00169 -0.00811 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.037305 0.001800 NO RMS Displacement 0.012542 0.001200 NO Predicted change in Energy=-5.109630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790298 -1.828362 -0.111208 2 6 0 -0.014840 -2.643823 -0.793767 3 1 0 -1.453429 -1.138168 -0.597182 4 1 0 -0.794849 -1.818630 0.963216 5 6 0 0.946874 -3.636070 -0.187080 6 1 0 -0.035823 -2.623264 -1.870638 7 6 0 2.418868 -3.322690 -0.570631 8 1 0 0.851951 -3.639976 0.892333 9 1 0 0.702161 -4.631923 -0.546906 10 1 0 3.052590 -4.147633 -0.264681 11 1 0 2.485650 -3.242362 -1.653052 12 6 0 2.904544 -2.043705 0.064979 13 6 0 3.934585 -1.959622 0.879635 14 1 0 2.335173 -1.163329 -0.172486 15 1 0 4.522157 -2.819686 1.144693 16 1 0 4.235040 -1.026200 1.316482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073443 2.091694 0.000000 4 H 1.074478 2.091972 1.825266 0.000000 5 C 2.508253 1.509144 3.488431 2.767647 0.000000 6 H 2.072847 1.077271 2.415948 3.042085 2.196778 7 C 3.569711 2.536451 4.446069 3.865600 1.553089 8 H 2.643109 2.141630 3.713822 2.456477 1.083586 9 H 3.205811 2.127810 4.105536 3.526490 1.086777 10 H 4.491142 3.456949 5.428779 4.662056 2.168354 11 H 3.886967 2.710916 4.588990 4.430975 2.161460 12 C 3.705304 3.101675 4.500043 3.813529 2.536066 13 C 4.829443 4.343542 5.646811 4.732273 3.588144 14 H 3.196028 2.846122 3.812415 3.393564 2.835848 15 H 5.548170 4.936891 6.447423 5.413465 3.901634 16 H 5.285432 5.013116 6.002776 5.104167 4.459165 6 7 8 9 10 6 H 0.000000 7 C 2.864389 0.000000 8 H 3.075037 2.167063 0.000000 9 H 2.516267 2.159106 1.754367 0.000000 10 H 3.800143 1.084315 2.537559 2.416340 0.000000 11 H 2.605465 1.087450 3.050582 2.516997 1.751716 12 C 3.567668 1.508537 2.728687 3.453081 2.134738 13 C 4.875301 2.501724 3.510894 4.429986 2.621977 14 H 3.261403 2.197354 3.076941 3.852021 3.070709 15 H 5.468636 2.760285 3.769213 4.553908 2.430927 16 H 5.563148 3.483323 4.296163 5.380956 3.693455 11 12 13 14 15 11 H 0.000000 12 C 2.136324 0.000000 13 C 3.187372 1.315948 0.000000 14 H 2.556774 1.075005 2.073442 0.000000 15 H 3.486172 2.093944 1.074805 3.043251 0.000000 16 H 4.097545 2.090884 1.073492 2.417711 1.824429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279372 -0.967981 -0.131711 2 6 0 -1.699038 0.137040 0.285829 3 1 0 -3.011251 -1.482332 0.461649 4 1 0 -2.047072 -1.403368 -1.086163 5 6 0 -0.658938 0.913947 -0.483665 6 1 0 -1.955824 0.542791 1.250164 7 6 0 0.701642 0.955481 0.264121 8 1 0 -0.514077 0.478269 -1.465173 9 1 0 -1.007883 1.934121 -0.619918 10 1 0 1.361014 1.660384 -0.229923 11 1 0 0.531075 1.319441 1.274560 12 6 0 1.355074 -0.403175 0.316698 13 6 0 2.541250 -0.680434 -0.181131 14 1 0 0.775248 -1.178055 0.784671 15 1 0 3.145528 0.067175 -0.661895 16 1 0 2.959537 -1.667695 -0.128815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0294953 1.9257337 1.6575195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6403461371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000710 -0.000327 0.000578 Ang= -0.11 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=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692658166 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000199849 0.000323733 0.000246710 2 6 0.000476155 0.000041982 -0.000215661 3 1 -0.000057707 -0.000033966 0.000012029 4 1 -0.000049951 -0.000031497 -0.000001169 5 6 -0.000218487 -0.000086649 -0.000065253 6 1 -0.000112286 -0.000078712 0.000002436 7 6 0.000228420 -0.000032415 -0.000358163 8 1 0.000056331 0.000017320 0.000027649 9 1 0.000084321 0.000000861 0.000031495 10 1 0.000061512 0.000011215 0.000027582 11 1 0.000032747 -0.000084694 0.000169833 12 6 -0.000766729 -0.000226190 -0.000008759 13 6 0.000356729 0.000056237 0.000288318 14 1 0.000044650 0.000116392 -0.000089253 15 1 0.000012953 0.000001971 -0.000019045 16 1 0.000051189 0.000004410 -0.000048752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766729 RMS 0.000187325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474782 RMS 0.000113897 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 6 7 8 DE= -4.73D-05 DEPred=-5.11D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 4.9299D+00 2.4331D-01 Trust test= 9.25D-01 RLast= 8.11D-02 DXMaxT set to 2.93D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00242 0.00360 0.01265 0.01745 Eigenvalues --- 0.02682 0.02697 0.02716 0.03411 0.04032 Eigenvalues --- 0.04125 0.05205 0.05501 0.09082 0.10283 Eigenvalues --- 0.12794 0.12947 0.15432 0.15926 0.15989 Eigenvalues --- 0.16001 0.16005 0.16020 0.20432 0.21889 Eigenvalues --- 0.22251 0.24696 0.28300 0.28682 0.35185 Eigenvalues --- 0.36916 0.37121 0.37208 0.37230 0.37230 Eigenvalues --- 0.37232 0.37236 0.37254 0.37297 0.39397 Eigenvalues --- 0.53922 0.59732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.99283350D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68793 0.21214 0.10958 -0.00965 Iteration 1 RMS(Cart)= 0.00471191 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00047 0.00051 0.00019 0.00069 2.48782 R2 2.02851 0.00001 0.00003 -0.00002 0.00001 2.02852 R3 2.03047 0.00000 -0.00002 0.00001 -0.00001 2.03046 R4 2.85187 0.00009 0.00006 0.00014 0.00020 2.85207 R5 2.03575 0.00000 0.00018 -0.00022 -0.00004 2.03571 R6 2.93491 0.00000 -0.00030 0.00017 -0.00013 2.93479 R7 2.04768 0.00002 0.00023 -0.00027 -0.00003 2.04765 R8 2.05371 -0.00003 0.00010 -0.00019 -0.00009 2.05362 R9 2.04906 0.00004 -0.00015 0.00019 0.00004 2.04910 R10 2.05498 -0.00017 0.00006 -0.00061 -0.00056 2.05443 R11 2.85072 -0.00009 0.00051 -0.00082 -0.00031 2.85041 R12 2.48678 0.00047 0.00040 0.00028 0.00068 2.48746 R13 2.03146 0.00009 -0.00002 0.00021 0.00018 2.03165 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03108 R15 2.02861 0.00000 0.00003 -0.00004 -0.00001 2.02860 A1 2.12654 0.00002 0.00005 0.00001 0.00007 2.12660 A2 2.12550 0.00000 0.00003 -0.00004 0.00000 2.12550 A3 2.03115 -0.00002 -0.00010 0.00003 -0.00007 2.03108 A4 2.18262 -0.00004 0.00005 -0.00019 -0.00014 2.18248 A5 2.08876 0.00000 0.00007 -0.00010 -0.00002 2.08875 A6 2.01177 0.00004 -0.00013 0.00030 0.00018 2.01194 A7 1.95200 -0.00001 -0.00068 0.00052 -0.00016 1.95184 A8 1.92517 -0.00002 0.00050 -0.00099 -0.00048 1.92469 A9 1.90275 0.00011 -0.00032 0.00163 0.00131 1.90405 A10 1.90685 -0.00005 0.00016 -0.00109 -0.00092 1.90593 A11 1.89288 -0.00003 -0.00004 0.00025 0.00021 1.89310 A12 1.88262 0.00001 0.00040 -0.00033 0.00007 1.88268 A13 1.90788 0.00015 0.00143 -0.00136 0.00007 1.90795 A14 1.89539 0.00013 -0.00081 0.00156 0.00076 1.89615 A15 1.95213 -0.00042 -0.00084 -0.00077 -0.00161 1.95052 A16 1.87671 -0.00008 -0.00027 0.00067 0.00040 1.87711 A17 1.91556 0.00010 0.00044 -0.00056 -0.00012 1.91544 A18 1.91452 0.00013 0.00004 0.00054 0.00059 1.91510 A19 2.17367 -0.00002 0.00037 -0.00058 -0.00020 2.17347 A20 2.01611 0.00005 -0.00098 0.00143 0.00046 2.01656 A21 2.09324 -0.00003 0.00061 -0.00081 -0.00019 2.09305 A22 2.12874 -0.00001 0.00009 -0.00018 -0.00008 2.12866 A23 2.12534 0.00002 -0.00003 0.00011 0.00009 2.12543 A24 2.02910 -0.00001 -0.00009 0.00007 -0.00002 2.02909 D1 3.13635 0.00010 0.00173 0.00148 0.00322 3.13957 D2 0.00429 0.00001 -0.00065 -0.00029 -0.00094 0.00335 D3 -0.00691 0.00000 0.00098 -0.00006 0.00092 -0.00599 D4 -3.13897 -0.00010 -0.00140 -0.00183 -0.00323 3.14098 D5 -2.04624 0.00000 -0.00035 0.00002 -0.00033 -2.04657 D6 0.07974 -0.00009 -0.00024 -0.00171 -0.00195 0.07779 D7 2.14385 -0.00002 0.00034 -0.00171 -0.00137 2.14248 D8 1.08619 0.00009 0.00194 0.00172 0.00366 1.08985 D9 -3.07101 0.00000 0.00205 -0.00001 0.00204 -3.06897 D10 -1.00690 0.00007 0.00263 -0.00001 0.00263 -1.00428 D11 -2.96950 -0.00012 -0.00392 -0.00465 -0.00858 -2.97808 D12 -0.92675 -0.00006 -0.00389 -0.00373 -0.00762 -0.93437 D13 1.18856 -0.00008 -0.00491 -0.00250 -0.00741 1.18116 D14 1.17720 -0.00006 -0.00423 -0.00299 -0.00722 1.16998 D15 -3.06323 0.00001 -0.00420 -0.00206 -0.00627 -3.06949 D16 -0.94792 -0.00001 -0.00522 -0.00083 -0.00605 -0.95397 D17 -0.87063 -0.00002 -0.00478 -0.00213 -0.00691 -0.87754 D18 1.17213 0.00004 -0.00475 -0.00121 -0.00595 1.16617 D19 -2.99575 0.00002 -0.00576 0.00002 -0.00574 -3.00149 D20 2.10741 0.00005 0.00618 -0.00173 0.00445 2.11186 D21 -1.01425 -0.00005 0.00365 -0.00370 -0.00004 -1.01429 D22 -0.01328 0.00007 0.00462 0.00090 0.00552 -0.00776 D23 -3.13494 -0.00003 0.00209 -0.00107 0.00102 -3.13392 D24 -2.07157 0.00003 0.00465 0.00010 0.00475 -2.06682 D25 1.08996 -0.00007 0.00213 -0.00187 0.00025 1.09021 D26 0.01318 -0.00003 -0.00239 0.00062 -0.00177 0.01141 D27 -3.12895 -0.00011 -0.00255 -0.00077 -0.00331 -3.13226 D28 3.13401 0.00007 0.00023 0.00269 0.00292 3.13693 D29 -0.00811 -0.00001 0.00007 0.00131 0.00137 -0.00674 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.011855 0.001800 NO RMS Displacement 0.004712 0.001200 NO Predicted change in Energy=-4.003225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787365 -1.826630 -0.108418 2 6 0 -0.012278 -2.640835 -0.793602 3 1 0 -1.450485 -1.134924 -0.592264 4 1 0 -0.792959 -1.821110 0.966027 5 6 0 0.946487 -3.637743 -0.189636 6 1 0 -0.034370 -2.618091 -1.870388 7 6 0 2.419566 -3.325779 -0.569892 8 1 0 0.850789 -3.644392 0.889679 9 1 0 0.700561 -4.632198 -0.552348 10 1 0 3.052477 -4.149430 -0.258759 11 1 0 2.490258 -3.248635 -1.652001 12 6 0 2.901488 -2.044929 0.064422 13 6 0 3.931690 -1.957303 0.879081 14 1 0 2.332320 -1.165369 -0.176962 15 1 0 4.520678 -2.815838 1.145942 16 1 0 4.231496 -1.022235 1.312830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316498 0.000000 3 H 1.073448 2.092067 0.000000 4 H 1.074474 2.092297 1.825230 0.000000 5 C 2.508580 1.509249 3.488795 2.767921 0.000000 6 H 2.073149 1.077253 2.416354 3.042349 2.196975 7 C 3.569987 2.536347 4.447205 3.865668 1.553022 8 H 2.642727 2.141366 3.713414 2.456032 1.083569 9 H 3.206588 2.128818 4.106034 3.526794 1.086729 10 H 4.490255 3.457548 5.429101 4.659244 2.168362 11 H 3.891986 2.714582 4.595679 4.435246 2.161746 12 C 3.699347 3.095374 4.494331 3.809452 2.534489 13 C 4.823040 4.338198 5.639944 4.727411 3.588519 14 H 3.189733 2.838024 3.805655 3.391723 2.834312 15 H 5.543219 4.933573 6.442175 5.408937 3.903093 16 H 5.277875 5.006649 5.993912 5.099375 4.459772 6 7 8 9 10 6 H 0.000000 7 C 2.865992 0.000000 8 H 3.074861 2.166315 0.000000 9 H 2.516740 2.159170 1.754358 0.000000 10 H 3.804073 1.084335 2.534049 2.418836 0.000000 11 H 2.611326 1.087155 3.050347 2.515253 1.751755 12 C 3.562480 1.508371 2.728497 3.452310 2.134519 13 C 4.870919 2.501753 3.512596 4.432183 2.621663 14 H 3.252585 2.197584 3.078670 3.849994 3.070821 15 H 5.466792 2.760218 3.770976 4.558141 2.430487 16 H 5.556730 3.483397 4.299295 5.383143 3.693147 11 12 13 14 15 11 H 0.000000 12 C 2.136381 0.000000 13 C 3.186163 1.316307 0.000000 14 H 2.557475 1.075102 2.073734 0.000000 15 H 3.484021 2.094221 1.074804 3.043523 0.000000 16 H 4.096216 2.091255 1.073487 2.418024 1.824415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276177 -0.969407 -0.132925 2 6 0 -1.696313 0.135150 0.287641 3 1 0 -3.007616 -1.485905 0.459121 4 1 0 -2.045305 -1.400891 -1.089489 5 6 0 -0.659681 0.916906 -0.481829 6 1 0 -1.953817 0.538552 1.252748 7 6 0 0.702758 0.957879 0.262454 8 1 0 -0.515972 0.483909 -1.464674 9 1 0 -1.010080 1.936963 -0.614813 10 1 0 1.362684 1.659379 -0.235721 11 1 0 0.536243 1.324839 1.272166 12 6 0 1.351856 -0.402641 0.315759 13 6 0 2.538134 -0.683359 -0.180833 14 1 0 0.771149 -1.175141 0.786787 15 1 0 3.144418 0.062248 -0.662178 16 1 0 2.954837 -1.671123 -0.125547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0100145 1.9303859 1.6596510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6763138025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 -0.000091 0.000093 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660924 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 -0.000002410 -0.000065504 0.000001503 2 6 -0.000114528 -0.000089540 -0.000033101 3 1 0.000021469 0.000015806 -0.000006896 4 1 0.000021568 0.000012318 -0.000003432 5 6 -0.000078552 0.000040105 0.000004667 6 1 -0.000005440 0.000040834 -0.000009053 7 6 0.000037329 -0.000019004 0.000058847 8 1 0.000018143 -0.000005206 0.000050741 9 1 -0.000033871 0.000041648 -0.000028656 10 1 0.000037438 -0.000006807 -0.000031683 11 1 0.000016480 -0.000016103 -0.000006889 12 6 0.000093647 0.000044590 -0.000057240 13 6 0.000017188 0.000031929 -0.000012381 14 1 0.000003987 -0.000013917 0.000046788 15 1 -0.000023624 -0.000010553 0.000023429 16 1 -0.000008822 -0.000000596 0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114528 RMS 0.000038618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160668 RMS 0.000039709 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.76D-06 DEPred=-4.00D-06 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 4.9299D+00 7.2887D-02 Trust test= 6.89D-01 RLast= 2.43D-02 DXMaxT set to 2.93D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00242 0.00378 0.01264 0.01805 Eigenvalues --- 0.02679 0.02697 0.02733 0.03782 0.04107 Eigenvalues --- 0.04231 0.05244 0.05499 0.09102 0.10264 Eigenvalues --- 0.12907 0.13078 0.15266 0.15862 0.15982 Eigenvalues --- 0.16000 0.16006 0.16019 0.20428 0.21671 Eigenvalues --- 0.22663 0.25093 0.28296 0.28946 0.34968 Eigenvalues --- 0.36935 0.37122 0.37170 0.37210 0.37230 Eigenvalues --- 0.37230 0.37236 0.37244 0.37369 0.40195 Eigenvalues --- 0.53882 0.61147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.11874930D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80076 0.18555 0.01442 0.00392 -0.00464 Iteration 1 RMS(Cart)= 0.00125251 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 -0.00005 -0.00011 0.00012 0.00002 2.48784 R2 2.02852 0.00000 0.00000 0.00000 0.00000 2.02852 R3 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R4 2.85207 0.00001 -0.00006 0.00010 0.00003 2.85210 R5 2.03571 0.00001 0.00002 0.00000 0.00002 2.03573 R6 2.93479 0.00016 0.00004 0.00031 0.00035 2.93514 R7 2.04765 0.00005 0.00001 0.00008 0.00010 2.04774 R8 2.05362 -0.00002 0.00003 -0.00009 -0.00006 2.05356 R9 2.04910 0.00002 -0.00001 0.00005 0.00004 2.04914 R10 2.05443 0.00001 0.00017 -0.00018 -0.00001 2.05441 R11 2.85041 0.00007 0.00005 0.00011 0.00016 2.85057 R12 2.48746 0.00000 -0.00011 0.00020 0.00009 2.48755 R13 2.03165 -0.00002 -0.00006 0.00002 -0.00004 2.03161 R14 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02860 0.00000 0.00001 -0.00001 -0.00001 2.02859 A1 2.12660 -0.00001 0.00000 -0.00003 -0.00003 2.12657 A2 2.12550 0.00000 -0.00001 -0.00001 -0.00001 2.12548 A3 2.03108 0.00001 0.00001 0.00004 0.00005 2.03113 A4 2.18248 -0.00006 0.00005 -0.00030 -0.00025 2.18223 A5 2.08875 -0.00001 0.00002 -0.00006 -0.00005 2.08870 A6 2.01194 0.00006 -0.00007 0.00037 0.00030 2.01224 A7 1.95184 0.00016 -0.00003 0.00044 0.00041 1.95225 A8 1.92469 -0.00002 0.00021 0.00000 0.00021 1.92490 A9 1.90405 -0.00009 -0.00031 -0.00015 -0.00046 1.90359 A10 1.90593 -0.00006 0.00020 -0.00041 -0.00021 1.90572 A11 1.89310 -0.00001 -0.00015 0.00007 -0.00008 1.89302 A12 1.88268 0.00003 0.00007 0.00004 0.00011 1.88279 A13 1.90795 0.00000 0.00004 0.00014 0.00018 1.90813 A14 1.89615 -0.00002 -0.00025 0.00002 -0.00023 1.89593 A15 1.95052 0.00008 0.00035 -0.00007 0.00028 1.95080 A16 1.87711 -0.00001 -0.00015 -0.00017 -0.00032 1.87680 A17 1.91544 -0.00004 0.00005 -0.00002 0.00003 1.91547 A18 1.91510 -0.00002 -0.00006 0.00010 0.00004 1.91514 A19 2.17347 0.00002 0.00004 -0.00001 0.00003 2.17350 A20 2.01656 0.00001 -0.00014 0.00026 0.00012 2.01669 A21 2.09305 -0.00003 0.00009 -0.00025 -0.00017 2.09288 A22 2.12866 -0.00001 0.00002 -0.00006 -0.00004 2.12863 A23 2.12543 0.00000 -0.00002 0.00001 0.00000 2.12543 A24 2.02909 0.00001 -0.00001 0.00005 0.00004 2.02913 D1 3.13957 -0.00003 -0.00064 -0.00025 -0.00089 3.13868 D2 0.00335 -0.00001 0.00010 -0.00027 -0.00017 0.00318 D3 -0.00599 0.00001 -0.00027 0.00037 0.00010 -0.00589 D4 3.14098 0.00003 0.00048 0.00034 0.00082 -3.14138 D5 -2.04657 0.00001 0.00125 -0.00035 0.00090 -2.04567 D6 0.07779 0.00002 0.00164 -0.00058 0.00106 0.07885 D7 2.14248 -0.00001 0.00166 -0.00061 0.00104 2.14352 D8 1.08985 -0.00001 0.00054 -0.00033 0.00021 1.09006 D9 -3.06897 0.00001 0.00093 -0.00055 0.00037 -3.06860 D10 -1.00428 -0.00003 0.00094 -0.00059 0.00035 -1.00392 D11 -2.97808 0.00004 0.00089 -0.00033 0.00055 -2.97753 D12 -0.93437 0.00001 0.00059 -0.00045 0.00014 -0.93423 D13 1.18116 0.00003 0.00057 -0.00036 0.00021 1.18137 D14 1.16998 0.00000 0.00050 -0.00034 0.00016 1.17014 D15 -3.06949 -0.00003 0.00020 -0.00045 -0.00025 -3.06975 D16 -0.95397 -0.00001 0.00018 -0.00036 -0.00018 -0.95415 D17 -0.87754 0.00001 0.00039 -0.00020 0.00018 -0.87735 D18 1.16617 -0.00002 0.00009 -0.00032 -0.00022 1.16595 D19 -3.00149 0.00000 0.00007 -0.00022 -0.00016 -3.00164 D20 2.11186 -0.00001 -0.00174 -0.00055 -0.00229 2.10957 D21 -1.01429 0.00001 -0.00095 -0.00048 -0.00144 -1.01573 D22 -0.00776 -0.00004 -0.00206 -0.00067 -0.00272 -0.01048 D23 -3.13392 -0.00002 -0.00126 -0.00060 -0.00186 -3.13578 D24 -2.06682 0.00000 -0.00187 -0.00050 -0.00237 -2.06919 D25 1.09021 0.00003 -0.00108 -0.00044 -0.00152 1.08870 D26 0.01141 -0.00002 0.00029 -0.00068 -0.00038 0.01103 D27 -3.13226 0.00002 0.00054 -0.00006 0.00048 -3.13178 D28 3.13693 -0.00004 -0.00053 -0.00074 -0.00127 3.13566 D29 -0.00674 0.00000 -0.00029 -0.00012 -0.00041 -0.00715 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004926 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-2.945458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787256 -1.826830 -0.108017 2 6 0 -0.012889 -2.641400 -0.793596 3 1 0 -1.450443 -1.134977 -0.591559 4 1 0 -0.791484 -1.820548 0.966426 5 6 0 0.946628 -3.637692 -0.189764 6 1 0 -0.035824 -2.618870 -1.870380 7 6 0 2.419763 -3.325591 -0.570446 8 1 0 0.851439 -3.644370 0.889647 9 1 0 0.700749 -4.632125 -0.552471 10 1 0 3.052946 -4.149224 -0.259744 11 1 0 2.489967 -3.248673 -1.652594 12 6 0 2.902114 -2.044605 0.063472 13 6 0 3.931164 -1.957301 0.879699 14 1 0 2.333883 -1.164732 -0.178885 15 1 0 4.518583 -2.816291 1.148548 16 1 0 4.231015 -1.022215 1.313372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316506 0.000000 3 H 1.073448 2.092054 0.000000 4 H 1.074470 2.092292 1.825254 0.000000 5 C 2.508438 1.509266 3.488692 2.767639 0.000000 6 H 2.073138 1.077264 2.416292 3.042336 2.197199 7 C 3.570028 2.536870 4.447216 3.865131 1.553208 8 H 2.642746 2.141569 3.713447 2.455895 1.083620 9 H 3.206459 2.128475 4.105996 3.526865 1.086696 10 H 4.490399 3.458016 5.429208 4.658956 2.168672 11 H 3.891985 2.714949 4.595687 4.434719 2.161737 12 C 3.699768 3.096445 4.494579 3.808962 2.534952 13 C 4.822457 4.338601 5.639372 4.725424 3.588164 14 H 3.191380 2.840027 3.806877 3.392603 2.835512 15 H 5.541653 4.933229 6.440812 5.405690 3.901877 16 H 5.277385 5.007174 5.993366 5.097372 4.459522 6 7 8 9 10 6 H 0.000000 7 C 2.866914 0.000000 8 H 3.075164 2.166363 0.000000 9 H 2.516470 2.159250 1.754443 0.000000 10 H 3.804817 1.084356 2.534286 2.419031 0.000000 11 H 2.612222 1.087148 3.050301 2.515057 1.751562 12 C 3.563852 1.508455 2.728934 3.452629 2.134628 13 C 4.872126 2.501893 3.511553 4.431859 2.621855 14 H 3.254410 2.197727 3.080261 3.850910 3.070957 15 H 5.467681 2.760321 3.768380 4.557035 2.430656 16 H 5.558012 3.483524 4.298462 5.382898 3.693335 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 C 3.187037 1.316356 0.000000 14 H 2.557145 1.075081 2.073662 0.000000 15 H 3.485490 2.094245 1.074804 3.043458 0.000000 16 H 4.096989 2.091294 1.073484 2.417902 1.824437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275841 -0.969776 -0.132928 2 6 0 -1.696916 0.135448 0.287208 3 1 0 -3.007197 -1.486370 0.459135 4 1 0 -2.043573 -1.402183 -1.088731 5 6 0 -0.659678 0.916582 -0.482111 6 1 0 -1.955287 0.539337 1.251892 7 6 0 0.702735 0.958113 0.262578 8 1 0 -0.515411 0.483219 -1.464768 9 1 0 -1.010164 1.936518 -0.615526 10 1 0 1.362730 1.659667 -0.235474 11 1 0 0.535695 1.325663 1.271982 12 6 0 1.352347 -0.402211 0.316965 13 6 0 2.537866 -0.683459 -0.181270 14 1 0 0.772461 -1.174369 0.789516 15 1 0 3.142937 0.061455 -0.665209 16 1 0 2.954727 -1.671124 -0.125470 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073737 1.9303135 1.6596357 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6653337102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 0.000020 -0.000047 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661198 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000042232 -0.000015061 -0.000020920 2 6 -0.000028937 0.000014587 0.000029339 3 1 -0.000009657 -0.000007134 -0.000001363 4 1 -0.000002081 -0.000005275 -0.000003016 5 6 -0.000021220 0.000008049 0.000010419 6 1 -0.000005314 0.000003232 0.000005159 7 6 0.000001520 0.000005330 -0.000003419 8 1 -0.000011037 0.000004186 0.000005224 9 1 0.000000576 -0.000006218 -0.000003661 10 1 -0.000001283 -0.000000936 0.000006972 11 1 0.000025119 0.000009293 -0.000014541 12 6 0.000061094 0.000000247 0.000027486 13 6 -0.000063485 -0.000008453 -0.000016840 14 1 0.000006828 -0.000003332 -0.000003271 15 1 0.000008246 0.000000437 -0.000012898 16 1 -0.000002601 0.000001047 -0.000004670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063485 RMS 0.000018075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067011 RMS 0.000014006 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.74D-07 DEPred=-2.95D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 5.90D-03 DXMaxT set to 2.93D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00241 0.00380 0.01263 0.01786 Eigenvalues --- 0.02678 0.02693 0.02883 0.03937 0.04150 Eigenvalues --- 0.04637 0.05250 0.05498 0.09101 0.10270 Eigenvalues --- 0.12803 0.13853 0.15191 0.15869 0.15937 Eigenvalues --- 0.16000 0.16008 0.16041 0.20484 0.21047 Eigenvalues --- 0.22698 0.24931 0.28363 0.29085 0.35099 Eigenvalues --- 0.36136 0.37114 0.37166 0.37217 0.37230 Eigenvalues --- 0.37233 0.37238 0.37328 0.37412 0.37679 Eigenvalues --- 0.54323 0.61260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.33127283D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91502 0.10122 0.00876 -0.01486 -0.01014 Iteration 1 RMS(Cart)= 0.00030605 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48784 -0.00005 -0.00003 -0.00004 -0.00007 2.48776 R2 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R3 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03045 R4 2.85210 -0.00001 -0.00001 -0.00004 -0.00005 2.85205 R5 2.03573 0.00000 -0.00002 0.00001 -0.00001 2.03573 R6 2.93514 0.00004 0.00000 0.00010 0.00010 2.93524 R7 2.04774 0.00001 -0.00003 0.00006 0.00003 2.04777 R8 2.05356 0.00001 0.00000 0.00002 0.00001 2.05357 R9 2.04914 0.00000 0.00001 0.00000 0.00001 2.04915 R10 2.05441 0.00002 0.00001 0.00004 0.00005 2.05446 R11 2.85057 -0.00001 -0.00006 0.00002 -0.00005 2.85052 R12 2.48755 -0.00007 -0.00003 -0.00007 -0.00010 2.48746 R13 2.03161 -0.00001 0.00000 -0.00001 -0.00001 2.03160 R14 2.03109 0.00000 0.00000 0.00000 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.12657 0.00000 0.00000 0.00001 0.00001 2.12658 A2 2.12548 0.00000 0.00000 0.00000 -0.00001 2.12548 A3 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113 A4 2.18223 -0.00001 0.00002 -0.00007 -0.00005 2.18218 A5 2.08870 0.00000 0.00000 -0.00002 -0.00002 2.08868 A6 2.01224 0.00001 -0.00002 0.00009 0.00007 2.01231 A7 1.95225 0.00003 0.00002 0.00011 0.00013 1.95238 A8 1.92490 -0.00002 -0.00004 -0.00001 -0.00006 1.92485 A9 1.90359 -0.00001 0.00007 -0.00011 -0.00003 1.90356 A10 1.90572 0.00000 -0.00001 0.00000 0.00000 1.90571 A11 1.89302 -0.00001 -0.00002 -0.00004 -0.00005 1.89296 A12 1.88279 0.00000 -0.00003 0.00004 0.00001 1.88281 A13 1.90813 -0.00001 -0.00014 0.00002 -0.00012 1.90801 A14 1.89593 0.00002 0.00008 0.00010 0.00018 1.89611 A15 1.95080 0.00001 0.00005 -0.00007 -0.00002 1.95078 A16 1.87680 0.00000 0.00003 -0.00001 0.00002 1.87681 A17 1.91547 0.00000 -0.00004 0.00001 -0.00003 1.91544 A18 1.91514 -0.00002 0.00002 -0.00004 -0.00002 1.91512 A19 2.17350 0.00000 -0.00004 0.00006 0.00002 2.17352 A20 2.01669 0.00000 0.00008 -0.00007 0.00001 2.01669 A21 2.09288 0.00000 -0.00004 0.00001 -0.00003 2.09286 A22 2.12863 0.00000 0.00000 0.00001 0.00000 2.12863 A23 2.12543 0.00000 0.00001 -0.00002 -0.00002 2.12541 A24 2.02913 0.00000 0.00000 0.00001 0.00001 2.02915 D1 3.13868 0.00001 -0.00001 0.00035 0.00034 3.13902 D2 0.00318 0.00001 0.00003 0.00018 0.00021 0.00339 D3 -0.00589 0.00000 -0.00010 0.00008 -0.00003 -0.00591 D4 -3.14138 -0.00001 -0.00007 -0.00009 -0.00016 -3.14154 D5 -2.04567 0.00000 0.00022 -0.00007 0.00014 -2.04553 D6 0.07885 0.00001 0.00019 -0.00001 0.00018 0.07903 D7 2.14352 0.00000 0.00018 -0.00003 0.00015 2.14367 D8 1.09006 0.00000 0.00018 0.00009 0.00027 1.09033 D9 -3.06860 0.00001 0.00016 0.00015 0.00031 -3.06829 D10 -1.00392 0.00000 0.00014 0.00013 0.00027 -1.00365 D11 -2.97753 0.00000 0.00009 -0.00017 -0.00008 -2.97761 D12 -0.93423 0.00000 0.00009 -0.00012 -0.00003 -0.93426 D13 1.18137 0.00000 0.00020 -0.00015 0.00005 1.18142 D14 1.17014 0.00000 0.00013 -0.00023 -0.00010 1.17004 D15 -3.06975 0.00000 0.00013 -0.00017 -0.00004 -3.06979 D16 -0.95415 0.00000 0.00024 -0.00020 0.00004 -0.95411 D17 -0.87735 0.00000 0.00018 -0.00026 -0.00008 -0.87743 D18 1.16595 0.00000 0.00018 -0.00021 -0.00003 1.16592 D19 -3.00164 0.00000 0.00029 -0.00024 0.00005 -3.00159 D20 2.10957 -0.00001 -0.00055 -0.00006 -0.00061 2.10896 D21 -1.01573 -0.00001 -0.00053 0.00015 -0.00039 -1.01612 D22 -0.01048 0.00000 -0.00038 -0.00004 -0.00042 -0.01091 D23 -3.13578 0.00000 -0.00036 0.00016 -0.00020 -3.13598 D24 -2.06919 0.00001 -0.00040 -0.00001 -0.00041 -2.06960 D25 1.08870 0.00001 -0.00039 0.00020 -0.00019 1.08851 D26 0.01103 0.00001 0.00020 0.00026 0.00046 0.01149 D27 -3.13178 0.00000 0.00007 0.00003 0.00010 -3.13168 D28 3.13566 0.00001 0.00018 0.00004 0.00023 3.13589 D29 -0.00715 0.00000 0.00005 -0.00018 -0.00013 -0.00728 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.778167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5532 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8435 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3751 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.0324 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.6738 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2929 -DE/DX = 0.0 ! ! A7 A(2,5,7) 111.8559 -DE/DX = 0.0 ! ! A8 A(2,5,8) 110.2887 -DE/DX = 0.0 ! ! A9 A(2,5,9) 109.0679 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.1896 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.4618 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.8761 -DE/DX = 0.0 ! ! A13 A(5,7,10) 109.3276 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.6285 -DE/DX = 0.0 ! ! A15 A(5,7,12) 111.7724 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.5324 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7484 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7294 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.5324 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5477 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9133 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.9613 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.778 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2607 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.8331 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.1822 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.3372 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9881 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -117.2084 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 4.5177 -DE/DX = 0.0 ! ! D7 D(1,2,5,9) 122.8149 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) 62.4561 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) -175.8179 -DE/DX = 0.0 ! ! D10 D(6,2,5,9) -57.5206 -DE/DX = 0.0 ! ! D11 D(2,5,7,10) -170.5997 -DE/DX = 0.0 ! ! D12 D(2,5,7,11) -53.5272 -DE/DX = 0.0 ! ! D13 D(2,5,7,12) 67.6874 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 67.044 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -175.8835 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -54.6689 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -50.2686 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 66.8039 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -171.9815 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 120.8694 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -58.197 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -0.6007 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -179.6671 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -118.5559 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 62.3777 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 0.6319 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -179.4379 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 179.6601 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -0.4097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787256 -1.826830 -0.108017 2 6 0 -0.012889 -2.641400 -0.793596 3 1 0 -1.450443 -1.134977 -0.591559 4 1 0 -0.791484 -1.820548 0.966426 5 6 0 0.946628 -3.637692 -0.189764 6 1 0 -0.035824 -2.618870 -1.870380 7 6 0 2.419763 -3.325591 -0.570446 8 1 0 0.851439 -3.644370 0.889647 9 1 0 0.700749 -4.632125 -0.552471 10 1 0 3.052946 -4.149224 -0.259744 11 1 0 2.489967 -3.248673 -1.652594 12 6 0 2.902114 -2.044605 0.063472 13 6 0 3.931164 -1.957301 0.879699 14 1 0 2.333883 -1.164732 -0.178885 15 1 0 4.518583 -2.816291 1.148548 16 1 0 4.231015 -1.022215 1.313372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316506 0.000000 3 H 1.073448 2.092054 0.000000 4 H 1.074470 2.092292 1.825254 0.000000 5 C 2.508438 1.509266 3.488692 2.767639 0.000000 6 H 2.073138 1.077264 2.416292 3.042336 2.197199 7 C 3.570028 2.536870 4.447216 3.865131 1.553208 8 H 2.642746 2.141569 3.713447 2.455895 1.083620 9 H 3.206459 2.128475 4.105996 3.526865 1.086696 10 H 4.490399 3.458016 5.429208 4.658956 2.168672 11 H 3.891985 2.714949 4.595687 4.434719 2.161737 12 C 3.699768 3.096445 4.494579 3.808962 2.534952 13 C 4.822457 4.338601 5.639372 4.725424 3.588164 14 H 3.191380 2.840027 3.806877 3.392603 2.835512 15 H 5.541653 4.933229 6.440812 5.405690 3.901877 16 H 5.277385 5.007174 5.993366 5.097372 4.459522 6 7 8 9 10 6 H 0.000000 7 C 2.866914 0.000000 8 H 3.075164 2.166363 0.000000 9 H 2.516470 2.159250 1.754443 0.000000 10 H 3.804817 1.084356 2.534286 2.419031 0.000000 11 H 2.612222 1.087148 3.050301 2.515057 1.751562 12 C 3.563852 1.508455 2.728934 3.452629 2.134628 13 C 4.872126 2.501893 3.511553 4.431859 2.621855 14 H 3.254410 2.197727 3.080261 3.850910 3.070957 15 H 5.467681 2.760321 3.768380 4.557035 2.430656 16 H 5.558012 3.483524 4.298462 5.382898 3.693335 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 C 3.187037 1.316356 0.000000 14 H 2.557145 1.075081 2.073662 0.000000 15 H 3.485490 2.094245 1.074804 3.043458 0.000000 16 H 4.096989 2.091294 1.073484 2.417902 1.824437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275841 -0.969776 -0.132928 2 6 0 -1.696916 0.135448 0.287208 3 1 0 -3.007197 -1.486370 0.459135 4 1 0 -2.043573 -1.402183 -1.088731 5 6 0 -0.659678 0.916582 -0.482111 6 1 0 -1.955287 0.539337 1.251892 7 6 0 0.702735 0.958113 0.262578 8 1 0 -0.515411 0.483219 -1.464768 9 1 0 -1.010164 1.936518 -0.615526 10 1 0 1.362730 1.659667 -0.235474 11 1 0 0.535695 1.325663 1.271982 12 6 0 1.352347 -0.402211 0.316965 13 6 0 2.537866 -0.683459 -0.181270 14 1 0 0.772461 -1.174369 0.789516 15 1 0 3.142937 0.061455 -0.665209 16 1 0 2.954727 -1.671124 -0.125470 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073737 1.9303135 1.6596357 ********************************************************************** 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 -- -11.17354 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15413 -1.09976 -1.04992 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18421 0.19628 0.29150 0.30100 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43551 0.50523 0.52539 Alpha virt. eigenvalues -- 0.59830 0.60599 0.86679 0.87431 0.94275 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11574 1.11993 1.14074 Alpha virt. eigenvalues -- 1.17223 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40319 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53745 1.59663 1.63882 1.66025 Alpha virt. eigenvalues -- 1.73923 1.77061 2.01321 2.08156 2.33008 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195634 0.541989 0.395991 0.399404 -0.078884 -0.041052 2 C 0.541989 5.288898 -0.051577 -0.054373 0.270169 0.397751 3 H 0.395991 -0.051577 0.466344 -0.021370 0.002579 -0.002096 4 H 0.399404 -0.054373 -0.021370 0.464950 -0.001786 0.002298 5 C -0.078884 0.270169 0.002579 -0.001786 5.456004 -0.040640 6 H -0.041052 0.397751 -0.002096 0.002298 -0.040640 0.460410 7 C 0.000614 -0.091524 -0.000071 0.000001 0.248839 0.000037 8 H 0.001849 -0.048840 0.000054 0.002246 0.388725 0.002209 9 H 0.001060 -0.048689 -0.000063 0.000055 0.386856 -0.000654 10 H -0.000048 0.003526 0.000001 0.000000 -0.037496 -0.000037 11 H 0.000181 -0.001457 0.000000 0.000006 -0.048752 0.001982 12 C 0.000108 -0.000172 0.000002 0.000066 -0.090477 0.000155 13 C 0.000054 0.000198 0.000000 0.000004 0.000540 0.000000 14 H 0.001676 0.004263 0.000035 0.000050 -0.001727 0.000078 15 H 0.000000 -0.000001 0.000000 0.000000 0.000012 0.000000 16 H 0.000000 0.000001 0.000000 0.000000 -0.000070 0.000000 7 8 9 10 11 12 1 C 0.000614 0.001849 0.001060 -0.000048 0.000181 0.000108 2 C -0.091524 -0.048840 -0.048689 0.003526 -0.001457 -0.000172 3 H -0.000071 0.000054 -0.000063 0.000001 0.000000 0.000002 4 H 0.000001 0.002246 0.000055 0.000000 0.000006 0.000066 5 C 0.248839 0.388725 0.386856 -0.037496 -0.048752 -0.090477 6 H 0.000037 0.002209 -0.000654 -0.000037 0.001982 0.000155 7 C 5.462681 -0.041346 -0.044835 0.393973 0.383745 0.265659 8 H -0.041346 0.489411 -0.021919 -0.000745 0.003159 -0.000314 9 H -0.044835 -0.021919 0.503808 -0.002192 -0.000457 0.004085 10 H 0.393973 -0.000745 -0.002192 0.491635 -0.023284 -0.050596 11 H 0.383745 0.003159 -0.000457 -0.023284 0.514278 -0.048367 12 C 0.265659 -0.000314 0.004085 -0.050596 -0.048367 5.290706 13 C -0.080353 0.000862 -0.000026 0.001973 0.000663 0.544575 14 H -0.039529 0.000339 0.000020 0.002172 -0.000047 0.394979 15 H -0.001839 0.000046 -0.000001 0.002396 0.000083 -0.054815 16 H 0.002670 -0.000011 0.000001 0.000058 -0.000066 -0.051767 13 14 15 16 1 C 0.000054 0.001676 0.000000 0.000000 2 C 0.000198 0.004263 -0.000001 0.000001 3 H 0.000000 0.000035 0.000000 0.000000 4 H 0.000004 0.000050 0.000000 0.000000 5 C 0.000540 -0.001727 0.000012 -0.000070 6 H 0.000000 0.000078 0.000000 0.000000 7 C -0.080353 -0.039529 -0.001839 0.002670 8 H 0.000862 0.000339 0.000046 -0.000011 9 H -0.000026 0.000020 -0.000001 0.000001 10 H 0.001973 0.002172 0.002396 0.000058 11 H 0.000663 -0.000047 0.000083 -0.000066 12 C 0.544575 0.394979 -0.054815 -0.051767 13 C 5.195723 -0.038961 0.399793 0.396773 14 H -0.038961 0.441857 0.002188 -0.001940 15 H 0.399793 0.002188 0.472548 -0.021974 16 H 0.396773 -0.001940 -0.021974 0.467845 Mulliken charges: 1 1 C -0.418576 2 C -0.210161 3 H 0.210170 4 H 0.208449 5 C -0.453893 6 H 0.219560 7 C -0.458721 8 H 0.224274 9 H 0.222951 10 H 0.218666 11 H 0.218333 12 C -0.203827 13 C -0.421818 14 H 0.234548 15 H 0.201565 16 H 0.208480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000042 2 C 0.009399 5 C -0.006668 7 C -0.021721 12 C 0.030721 13 C -0.011772 Electronic spatial extent (au): = 772.0116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2967 Z= 0.0516 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0509 YY= -37.4368 ZZ= -39.2194 XY= 0.8908 XZ= -2.1015 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1485 YY= 1.4655 ZZ= -0.3170 XY= 0.8908 XZ= -2.1015 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7612 YYY= -0.4739 ZZZ= 0.0846 XYY= 0.1298 XXY= -4.9255 XXZ= -1.0540 XZZ= -4.0097 YZZ= 0.8152 YYZ= -0.1328 XYZ= -1.8077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8166 YYYY= -212.9036 ZZZZ= -89.9964 XXXY= 11.2233 XXXZ= -30.2809 YYYX= -2.8023 YYYZ= -1.4230 ZZZX= -2.5798 ZZZY= 2.9706 XXYY= -148.5215 XXZZ= -145.8677 YYZZ= -50.9630 XXYZ= -1.2995 YYXZ= 0.0179 ZZXY= 3.3557 N-N= 2.176653337102D+02 E-N=-9.735472325819D+02 KE= 2.312808599575D+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,-0.787 2562317,-1.8268296113,-0.1080168749|C,-0.0128888452,-2.6413995633,-0.7 93596132|H,-1.4504431687,-1.1349768821,-0.5915587863|H,-0.7914844754,- 1.8205477464,0.9664260928|C,0.9466276561,-3.6376923654,-0.1897637327|H ,-0.0358244837,-2.618869828,-1.8703800039|C,2.419762985,-3.3255905547, -0.5704455451|H,0.8514390445,-3.6443702662,0.8896465102|H,0.7007493666 ,-4.6321248239,-0.5524710976|H,3.0529457029,-4.1492235432,-0.259744259 3|H,2.4899669067,-3.2486727632,-1.6525944179|C,2.9021136715,-2.0446049 377,0.0634720463|C,3.9311639081,-1.9573009933,0.8796994159|H,2.3338832 879,-1.164731991,-0.1788851985|H,4.5185828453,-2.816291002,1.148548419 2|H,4.2310146402,-1.0222148782,1.3133722539||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6926612|RMSD=7.009e-009|RMSF=1.808e-005|Dipole=-0.04 32396,-0.0998302,-0.0781269|Quadrupole=-1.2182764,0.6926841,0.5255923, -1.4000477,0.8376286,0.3138756|PG=C01 [X(C6H10)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:55:53 2014.