Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).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 -0.01174 -0.39062 1.04742 C 0.41067 0.64826 -0.00037 H 0.35078 0.20344 -0.99011 H 0.04846 0.05416 2.03713 H -1.05321 -0.65699 0.88802 H 1.45204 0.9148 0.15927 C 0.80956 -1.66257 1.04741 H 1.86701 -1.50371 1.17423 C 0.36586 -2.89452 0.91119 H -0.67261 -3.12872 0.78065 H 1.03806 -3.73126 0.92525 C -0.42474 1.94197 -0.00041 H -1.48278 1.8934 -0.15235 H 1.38511 3.28332 0.37279 H -0.42556 4.21621 0.20424 C 0.21843 3.22743 0.20504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,4) 1.0867 estimate D2E/DX2 ! ! R3 R(1,5) 1.0868 estimate D2E/DX2 ! ! R4 R(1,7) 1.5141 estimate D2E/DX2 ! ! R5 R(2,3) 1.0868 estimate D2E/DX2 ! ! R6 R(2,6) 1.0867 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.0768 estimate D2E/DX2 ! ! R9 R(7,9) 1.3165 estimate D2E/DX2 ! ! R10 R(9,10) 1.0725 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,16) 1.452 estimate D2E/DX2 ! ! R14 R(14,16) 1.18 estimate D2E/DX2 ! ! R15 R(15,16) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.2366 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.2406 estimate D2E/DX2 ! ! A3 A(2,1,7) 114.7933 estimate D2E/DX2 ! ! A4 A(4,1,5) 106.6779 estimate D2E/DX2 ! ! A5 A(4,1,7) 108.2877 estimate D2E/DX2 ! ! A6 A(5,1,7) 108.296 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.2406 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.2366 estimate D2E/DX2 ! ! A9 A(1,2,12) 114.7933 estimate D2E/DX2 ! ! A10 A(3,2,6) 106.6779 estimate D2E/DX2 ! ! A11 A(3,2,12) 108.296 estimate D2E/DX2 ! ! A12 A(6,2,12) 108.2877 estimate D2E/DX2 ! ! A13 A(1,7,8) 114.1266 estimate D2E/DX2 ! ! A14 A(1,7,9) 127.1082 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.7652 estimate D2E/DX2 ! ! A16 A(7,9,10) 122.9067 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.1341 estimate D2E/DX2 ! ! A18 A(10,9,11) 115.9591 estimate D2E/DX2 ! ! A19 A(2,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(2,12,16) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.8865 estimate D2E/DX2 ! ! A22 A(12,16,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,16,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,16,15) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.9832 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 63.6403 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -58.1813 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -63.674 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 179.9832 estimate D2E/DX2 ! ! D6 D(5,1,2,12) 58.1615 estimate D2E/DX2 ! ! D7 D(7,1,2,3) 58.1615 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -58.1813 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.997 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 56.18 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -123.78 estimate D2E/DX2 ! ! D12 D(4,1,7,8) -66.1559 estimate D2E/DX2 ! ! D13 D(4,1,7,9) 113.8841 estimate D2E/DX2 ! ! D14 D(5,1,7,8) 178.5274 estimate D2E/DX2 ! ! D15 D(5,1,7,9) -1.4326 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -58.19 estimate D2E/DX2 ! ! D17 D(1,2,12,16) 121.81 estimate D2E/DX2 ! ! D18 D(3,2,12,13) 64.1574 estimate D2E/DX2 ! ! D19 D(3,2,12,16) -115.8426 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 179.4741 estimate D2E/DX2 ! ! D21 D(6,2,12,16) -0.5259 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -0.0144 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 179.9733 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9728 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0149 estimate D2E/DX2 ! ! D26 D(2,12,16,14) 0.0 estimate D2E/DX2 ! ! D27 D(2,12,16,15) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,16,14) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,16,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011738 -0.390615 1.047421 2 6 0 0.410673 0.648257 -0.000372 3 1 0 0.350780 0.203445 -0.990114 4 1 0 0.048463 0.054160 2.037133 5 1 0 -1.053212 -0.656994 0.888019 6 1 0 1.452040 0.914803 0.159271 7 6 0 0.809562 -1.662571 1.047410 8 1 0 1.867006 -1.503710 1.174227 9 6 0 0.365856 -2.894520 0.911190 10 1 0 -0.672607 -3.128719 0.780648 11 1 0 1.038064 -3.731260 0.925252 12 6 0 -0.424740 1.941967 -0.000409 13 1 0 -1.482782 1.893397 -0.152352 14 1 0 1.385108 3.283323 0.372793 15 1 0 -0.425559 4.216210 0.204245 16 6 0 0.218431 3.227435 0.205038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534783 0.000000 3 H 2.153108 1.086754 0.000000 4 H 1.086728 2.153038 3.045965 0.000000 5 H 1.086754 2.153108 2.497785 1.743528 0.000000 6 H 2.153038 1.086728 1.743528 2.497419 3.045965 7 C 1.514069 2.568440 2.800714 2.122731 2.122856 8 H 2.187405 2.851587 3.146060 2.545322 3.053935 9 C 2.535877 3.658445 3.634910 3.172254 2.649682 10 H 2.829334 4.006125 3.909761 3.497058 2.503161 11 H 3.503843 4.520019 4.429773 4.067554 3.718325 12 C 2.590262 1.540000 2.145555 2.817679 2.817601 13 H 2.969872 2.271265 2.630538 3.243663 2.787722 14 H 3.987998 2.834140 3.523208 3.870936 4.662291 15 H 4.701599 3.670346 4.258107 4.572399 4.960807 16 C 3.721945 2.594476 3.254292 3.668124 4.143950 6 7 8 9 10 6 H 0.000000 7 C 2.800790 0.000000 8 H 2.655473 1.076804 0.000000 9 C 4.031887 1.316483 2.063248 0.000000 10 H 4.609805 2.101804 3.040592 1.072519 0.000000 11 H 4.726944 2.084853 2.389794 1.073404 1.819441 12 C 2.145429 3.951470 4.301692 4.984742 5.136472 13 H 3.109331 4.397633 4.951892 5.241444 5.171897 14 H 2.379067 5.024761 4.877521 6.284464 6.746467 15 H 3.798248 6.066013 6.238125 7.189477 7.371652 16 C 2.621479 4.997117 5.103024 6.164309 6.444064 11 12 13 14 15 11 H 0.000000 12 C 5.931454 0.000000 13 H 6.257209 1.070000 0.000000 14 H 7.044858 2.283433 3.229933 0.000000 15 H 8.113219 2.283433 2.576886 2.043820 0.000000 16 C 7.043716 1.452000 2.191235 1.180000 1.180000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591655 -0.248266 -0.445769 2 6 0 0.565931 0.175677 0.468465 3 1 0 0.299190 -0.028359 1.502028 4 1 0 -0.324972 -0.043932 -1.479261 5 1 0 -0.735027 -1.322654 -0.367230 6 1 0 0.709437 1.250002 0.389651 7 6 0 -1.913141 0.430254 -0.153043 8 1 0 -1.871341 1.505883 -0.181001 9 6 0 -3.061284 -0.152191 0.122011 10 1 0 -3.178125 -1.217353 0.167559 11 1 0 -3.944566 0.426096 0.315901 12 6 0 1.910033 -0.514518 0.170773 13 1 0 1.980786 -1.581592 0.206097 14 1 0 3.005884 1.454688 -0.197201 15 1 0 4.109547 -0.255233 -0.385082 16 6 0 3.081647 0.277786 -0.157680 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2986209 1.2821335 1.2552165 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 208.2759396941 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= 9.94D-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=4721943. 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) = -231.657212937 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0046 ********************************************************************** 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 -- -11.20154 -11.19803 -11.17474 -11.17433 -11.16948 Alpha occ. eigenvalues -- -11.15949 -1.09217 -1.03602 -0.95969 -0.85805 Alpha occ. eigenvalues -- -0.76118 -0.75100 -0.65104 -0.62394 -0.60514 Alpha occ. eigenvalues -- -0.56033 -0.54473 -0.52932 -0.50098 -0.47713 Alpha occ. eigenvalues -- -0.46208 -0.36624 -0.33642 Alpha virt. eigenvalues -- 0.15696 0.18849 0.26764 0.28659 0.28933 Alpha virt. eigenvalues -- 0.31576 0.32086 0.33539 0.35343 0.36640 Alpha virt. eigenvalues -- 0.37051 0.38822 0.44846 0.49465 0.51449 Alpha virt. eigenvalues -- 0.55183 0.60572 0.87130 0.90886 0.93259 Alpha virt. eigenvalues -- 0.97694 0.98421 0.99389 1.00981 1.01364 Alpha virt. eigenvalues -- 1.05913 1.08629 1.10475 1.12032 1.12170 Alpha virt. eigenvalues -- 1.18482 1.20537 1.24620 1.27003 1.31673 Alpha virt. eigenvalues -- 1.33564 1.36249 1.36438 1.39306 1.40002 Alpha virt. eigenvalues -- 1.42819 1.45087 1.60096 1.63987 1.69317 Alpha virt. eigenvalues -- 1.74799 1.79619 1.96143 2.09126 2.19783 Alpha virt. eigenvalues -- 2.52608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463564 0.228313 -0.049579 0.382346 0.389482 -0.046068 2 C 0.228313 5.436546 0.379444 -0.048388 -0.044782 0.389690 3 H -0.049579 0.379444 0.507213 0.003431 -0.001408 -0.024360 4 H 0.382346 -0.048388 0.003431 0.502408 -0.023652 -0.001480 5 H 0.389482 -0.044782 -0.001408 -0.023652 0.508604 0.003090 6 H -0.046068 0.389690 -0.024360 -0.001480 0.003090 0.500401 7 C 0.270926 -0.070632 0.000865 -0.048648 -0.052322 -0.000224 8 H -0.043849 -0.000234 0.000202 -0.000226 0.002567 0.001796 9 C -0.070601 0.001010 0.000463 0.000161 0.001573 0.000105 10 H -0.001547 0.000010 0.000026 0.000064 0.002249 0.000003 11 H 0.002518 -0.000058 -0.000007 -0.000065 0.000046 0.000000 12 C -0.068527 0.278592 -0.047282 0.001034 -0.000522 -0.045849 13 H 0.000229 -0.034866 -0.000018 0.000153 0.001103 0.001853 14 H 0.000025 -0.000389 0.000074 0.000031 0.000001 0.002162 15 H -0.000039 0.001743 -0.000045 -0.000005 0.000001 0.000069 16 C 0.001233 -0.070172 0.000568 0.000588 0.000060 -0.000459 7 8 9 10 11 12 1 C 0.270926 -0.043849 -0.070601 -0.001547 0.002518 -0.068527 2 C -0.070632 -0.000234 0.001010 0.000010 -0.000058 0.278592 3 H 0.000865 0.000202 0.000463 0.000026 -0.000007 -0.047282 4 H -0.048648 -0.000226 0.000161 0.000064 -0.000065 0.001034 5 H -0.052322 0.002567 0.001573 0.002249 0.000046 -0.000522 6 H -0.000224 0.001796 0.000105 0.000003 0.000000 -0.045849 7 C 5.251563 0.397798 0.551826 -0.052452 -0.052556 0.003341 8 H 0.397798 0.468487 -0.043731 0.002382 -0.002464 -0.000034 9 C 0.551826 -0.043731 5.188481 0.397702 0.396853 -0.000034 10 H -0.052452 0.002382 0.397702 0.467511 -0.022036 0.000000 11 H -0.052556 -0.002464 0.396853 -0.022036 0.466290 0.000000 12 C 0.003341 -0.000034 -0.000034 0.000000 0.000000 5.259383 13 H -0.000036 0.000000 0.000001 0.000000 0.000000 0.389835 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.044359 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.041196 16 C -0.000039 0.000001 0.000000 0.000000 0.000000 0.531475 13 14 15 16 1 C 0.000229 0.000025 -0.000039 0.001233 2 C -0.034866 -0.000389 0.001743 -0.070172 3 H -0.000018 0.000074 -0.000045 0.000568 4 H 0.000153 0.000031 -0.000005 0.000588 5 H 0.001103 0.000001 0.000001 0.000060 6 H 0.001853 0.002162 0.000069 -0.000459 7 C -0.000036 0.000000 0.000000 -0.000039 8 H 0.000000 0.000000 0.000000 0.000001 9 C 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.389835 -0.044359 -0.041196 0.531475 13 H 0.444455 0.001225 -0.000301 -0.031882 14 H 0.001225 0.483973 -0.017574 0.380979 15 H -0.000301 -0.017574 0.486343 0.375501 16 C -0.031882 0.380979 0.375501 5.217123 Mulliken charges: 1 1 C -0.458426 2 C -0.445830 3 H 0.230411 4 H 0.232248 5 H 0.213909 6 H 0.219272 7 C -0.199410 8 H 0.217303 9 C -0.423810 10 H 0.206088 11 H 0.211478 12 C -0.215857 13 H 0.228247 14 H 0.193851 15 H 0.195502 16 C -0.404978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012269 2 C 0.003853 7 C 0.017893 9 C -0.006244 12 C 0.012391 16 C -0.015625 Electronic spatial extent (au): = 963.6835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0959 Y= -0.0527 Z= 0.0259 Tot= 0.1124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9949 YY= -36.2173 ZZ= -42.7641 XY= -0.1533 XZ= -1.3593 YZ= -0.4431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3305 YY= 3.1081 ZZ= -3.4387 XY= -0.1533 XZ= -1.3593 YZ= -0.4431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4512 YYY= -0.0058 ZZZ= 0.2683 XYY= 0.2050 XXY= -1.3126 XXZ= -0.7362 XZZ= -1.8122 YZZ= -0.2116 YYZ= 0.1314 XYZ= -0.2687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.2052 YYYY= -97.2151 ZZZZ= -81.1787 XXXY= -10.4381 XXXZ= -35.5273 YYYX= 1.9913 YYYZ= -1.4052 ZZZX= 0.5068 ZZZY= -0.6786 XXYY= -195.9788 XXZZ= -237.8127 YYZZ= -34.0317 XXYZ= 0.0688 YYXZ= -0.7366 ZZXY= -0.1973 N-N= 2.082759396941D+02 E-N=-9.540682778288D+02 KE= 2.305881328270D+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 -0.017006582 -0.008067583 0.009399730 2 6 0.002059019 0.011895574 -0.010352279 3 1 -0.000895973 -0.001893745 0.000615659 4 1 0.000775144 0.002101072 -0.000868042 5 1 -0.000537985 0.001329587 0.000336731 6 1 -0.001785440 0.000331754 -0.000340211 7 6 0.007722658 0.006071258 -0.004957908 8 1 0.001246038 -0.000759341 0.000372245 9 6 -0.000536855 0.002145961 -0.000375593 10 1 -0.001818779 0.001240454 -0.000417901 11 1 -0.000066925 -0.000093567 0.000630882 12 6 0.074390188 0.096903340 0.024639314 13 1 -0.001954612 -0.000400026 -0.000414932 14 1 -0.060606270 -0.000219564 -0.008296045 15 1 0.036068001 -0.049340292 0.000014750 16 6 -0.037051629 -0.061244881 -0.009986400 ------------------------------------------------------------------- Cartesian Forces: Max 0.096903340 RMS 0.024614429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127962644 RMS 0.019144503 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 0.00306 0.00580 0.00702 0.01401 Eigenvalues --- 0.01401 0.01676 0.03194 0.03194 0.03738 Eigenvalues --- 0.03840 0.05252 0.05319 0.09606 0.09707 Eigenvalues --- 0.13016 0.13057 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21988 0.21989 Eigenvalues --- 0.22000 0.22000 0.26185 0.26185 0.28519 Eigenvalues --- 0.28986 0.30945 0.35190 0.35190 0.35193 Eigenvalues --- 0.35193 0.36383 0.36803 0.36913 0.37230 Eigenvalues --- 0.37984 0.62816 RFO step: Lambda=-6.36242870D-02 EMin= 2.36824153D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.06173689 RMS(Int)= 0.00165975 Iteration 2 RMS(Cart)= 0.00299674 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00005555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 0.00294 0.00000 0.00613 0.00613 2.90645 R2 2.05362 0.00011 0.00000 0.00020 0.00020 2.05382 R3 2.05367 0.00014 0.00000 0.00025 0.00025 2.05392 R4 2.86118 -0.00368 0.00000 -0.00726 -0.00726 2.85392 R5 2.05367 0.00026 0.00000 0.00047 0.00047 2.05413 R6 2.05362 -0.00168 0.00000 -0.00298 -0.00298 2.05064 R7 2.91018 -0.01790 0.00000 -0.03779 -0.03779 2.87239 R8 2.03487 0.00116 0.00000 0.00199 0.00199 2.03686 R9 2.48779 -0.00225 0.00000 -0.00239 -0.00239 2.48540 R10 2.02677 0.00154 0.00000 0.00262 0.00262 2.02939 R11 2.02844 0.00004 0.00000 0.00007 0.00007 2.02851 R12 2.02201 0.00201 0.00000 0.00340 0.00340 2.02540 R13 2.74388 -0.12796 0.00000 -0.21251 -0.21251 2.53137 R14 2.22988 -0.06111 0.00000 -0.13829 -0.13829 2.09159 R15 2.22988 -0.06103 0.00000 -0.13810 -0.13810 2.09178 A1 1.90654 0.00161 0.00000 -0.00086 -0.00086 1.90568 A2 1.90661 0.00325 0.00000 0.00787 0.00799 1.91460 A3 2.00352 -0.01297 0.00000 -0.03502 -0.03502 1.96850 A4 1.86188 -0.00137 0.00000 0.00153 0.00139 1.86328 A5 1.88998 0.00508 0.00000 0.01292 0.01269 1.90267 A6 1.89012 0.00513 0.00000 0.01602 0.01600 1.90612 A7 1.90661 0.00133 0.00000 0.00001 0.00002 1.90662 A8 1.90654 0.00395 0.00000 0.01073 0.01073 1.91727 A9 2.00352 -0.01138 0.00000 -0.03116 -0.03117 1.97235 A10 1.86188 -0.00093 0.00000 0.00344 0.00335 1.86523 A11 1.89012 0.00480 0.00000 0.01287 0.01274 1.90286 A12 1.88998 0.00288 0.00000 0.00642 0.00643 1.89640 A13 1.99188 0.00518 0.00000 0.01411 0.01411 2.00600 A14 2.21846 -0.00849 0.00000 -0.02204 -0.02204 2.19641 A15 2.07284 0.00331 0.00000 0.00793 0.00793 2.08077 A16 2.14513 -0.00218 0.00000 -0.00718 -0.00718 2.13795 A17 2.11419 0.00112 0.00000 0.00368 0.00368 2.11787 A18 2.02387 0.00106 0.00000 0.00349 0.00349 2.02736 A19 2.09241 -0.00505 0.00000 -0.01335 -0.01335 2.07907 A20 2.09836 0.00946 0.00000 0.02456 0.02456 2.12292 A21 2.09241 -0.00441 0.00000 -0.01122 -0.01122 2.08120 A22 2.09440 0.00161 0.00000 0.00529 0.00529 2.09969 A23 2.09440 0.00282 0.00000 0.00928 0.00927 2.10367 A24 2.09440 -0.00442 0.00000 -0.01457 -0.01457 2.07983 D1 3.14130 0.00010 0.00000 0.00060 0.00063 -3.14126 D2 1.11073 -0.00175 0.00000 -0.00956 -0.00952 1.10122 D3 -1.01546 -0.00057 0.00000 -0.00436 -0.00424 -1.01970 D4 -1.11132 0.00119 0.00000 0.00638 0.00633 -1.10499 D5 3.14130 -0.00066 0.00000 -0.00378 -0.00381 3.13749 D6 1.01511 0.00051 0.00000 0.00142 0.00146 1.01657 D7 1.01511 0.00130 0.00000 0.00882 0.00874 1.02384 D8 -1.01546 -0.00055 0.00000 -0.00134 -0.00141 -1.01687 D9 3.14154 0.00062 0.00000 0.00387 0.00387 -3.13778 D10 0.98053 -0.00035 0.00000 -0.00078 -0.00077 0.97976 D11 -2.16037 -0.00059 0.00000 -0.00300 -0.00300 -2.16337 D12 -1.15464 0.00259 0.00000 0.01450 0.01461 -1.14003 D13 1.98765 0.00235 0.00000 0.01227 0.01238 2.00003 D14 3.11589 -0.00113 0.00000 -0.00241 -0.00253 3.11336 D15 -0.02500 -0.00137 0.00000 -0.00464 -0.00476 -0.02976 D16 -1.01561 0.00039 0.00000 0.00013 0.00018 -1.01543 D17 2.12599 0.00050 0.00000 0.00132 0.00137 2.12735 D18 1.11976 -0.00204 0.00000 -0.01144 -0.01151 1.10825 D19 -2.02184 -0.00193 0.00000 -0.01025 -0.01032 -2.03215 D20 3.13241 0.00087 0.00000 0.00268 0.00270 3.13511 D21 -0.00918 0.00098 0.00000 0.00387 0.00389 -0.00529 D22 -0.00025 0.00039 0.00000 0.00315 0.00315 0.00290 D23 3.14113 0.00068 0.00000 0.00544 0.00544 -3.13662 D24 -3.14112 0.00013 0.00000 0.00083 0.00084 -3.14028 D25 0.00026 0.00043 0.00000 0.00312 0.00312 0.00338 D26 0.00000 -0.00023 0.00000 -0.00219 -0.00219 -0.00219 D27 3.14159 -0.00060 0.00000 -0.00578 -0.00578 3.13582 D28 3.14159 -0.00011 0.00000 -0.00100 -0.00100 3.14059 D29 0.00000 -0.00049 0.00000 -0.00459 -0.00459 -0.00459 Item Value Threshold Converged? Maximum Force 0.127963 0.000450 NO RMS Force 0.019145 0.000300 NO Maximum Displacement 0.305002 0.001800 NO RMS Displacement 0.063940 0.001200 NO Predicted change in Energy=-3.249911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009097 -0.361019 1.057766 2 6 0 0.444850 0.659087 0.000015 3 1 0 0.378191 0.206439 -0.986006 4 1 0 0.057574 0.092547 2.043180 5 1 0 -1.054352 -0.613022 0.898846 6 1 0 1.487197 0.915624 0.158945 7 6 0 0.815181 -1.626362 1.041709 8 1 0 1.875873 -1.479317 1.164537 9 6 0 0.348928 -2.847485 0.895888 10 1 0 -0.697175 -3.054260 0.768648 11 1 0 1.002567 -3.698961 0.899901 12 6 0 -0.378165 1.936906 0.015314 13 1 0 -1.437890 1.876610 -0.133338 14 1 0 1.281040 3.217754 0.364737 15 1 0 -0.427784 4.054810 0.210744 16 6 0 0.188408 3.135256 0.208515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538025 0.000000 3 H 2.156155 1.087001 0.000000 4 H 1.086834 2.155336 3.048234 0.000000 5 H 1.086885 2.161890 2.505267 1.744622 0.000000 6 H 2.162543 1.085153 1.744635 2.504320 3.056744 7 C 1.510227 2.538809 2.767986 2.128746 2.131295 8 H 2.194334 2.824307 3.116033 2.559097 3.067128 9 C 2.517320 3.620475 3.587315 3.169377 2.638565 10 H 2.794744 3.960299 3.855824 3.477998 2.470662 11 H 3.491453 4.484800 4.381625 4.071318 3.708630 12 C 2.550171 1.520003 2.137576 2.775566 2.782084 13 H 2.909838 2.246075 2.610490 3.186930 2.722274 14 H 3.866828 2.716434 3.421646 3.752461 4.518205 15 H 4.515782 3.512382 4.109959 4.392371 4.759698 16 C 3.603356 2.498128 3.168733 3.555446 4.008815 6 7 8 9 10 6 H 0.000000 7 C 2.773549 0.000000 8 H 2.626410 1.077858 0.000000 9 C 3.999966 1.315217 2.067756 0.000000 10 H 4.572002 2.097778 3.042655 1.073907 0.000000 11 H 4.698753 2.085878 2.399899 1.073439 1.822632 12 C 2.131484 3.895438 4.251115 4.918787 5.057768 13 H 3.092742 4.327571 4.891600 5.154522 5.067121 14 H 2.320486 4.913327 4.801665 6.159390 6.588979 15 H 3.677543 5.874622 6.069853 6.979568 7.136015 16 C 2.572173 4.874430 5.005577 6.024237 6.277589 11 12 13 14 15 11 H 0.000000 12 C 5.869575 0.000000 13 H 6.173362 1.071797 0.000000 14 H 6.942975 2.125001 3.072348 0.000000 15 H 7.914657 2.127480 2.425543 1.909045 0.000000 16 C 6.917181 1.339543 2.084681 1.106823 1.106922 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566588 -0.268583 -0.447038 2 6 0 0.571076 0.228516 0.460780 3 1 0 0.297074 0.065993 1.500050 4 1 0 -0.291585 -0.105989 -1.485856 5 1 0 -0.694256 -1.340531 -0.320752 6 1 0 0.703454 1.298024 0.333557 7 6 0 -1.879944 0.424203 -0.171485 8 1 0 -1.850693 1.499202 -0.244275 9 6 0 -3.013074 -0.167798 0.137297 10 1 0 -3.101542 -1.234452 0.225046 11 1 0 -3.908161 0.397507 0.314837 12 6 0 1.896696 -0.461818 0.184048 13 1 0 1.956849 -1.528600 0.268351 14 1 0 2.948056 1.332162 -0.254024 15 1 0 3.948160 -0.290934 -0.353039 16 6 0 2.990608 0.230084 -0.160919 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6733897 1.3332086 1.3074170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8671894798 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.025189 -0.000203 -0.000883 Ang= 2.89 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=4722268. 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) = -231.688975294 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0025 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 -0.007876262 -0.005526062 0.005491832 2 6 -0.002405149 0.004366826 -0.007456024 3 1 -0.000819426 -0.001800716 0.001011905 4 1 0.001140973 0.001555687 -0.000847920 5 1 0.000612241 0.000740163 -0.000506259 6 1 -0.000368251 -0.000540455 0.000709217 7 6 0.003760666 0.002943634 -0.001053143 8 1 -0.000136116 -0.000295742 0.000256739 9 6 -0.000101112 -0.000684267 -0.000532036 10 1 -0.000611730 0.000818608 -0.000062002 11 1 -0.000225203 -0.000272400 0.000006058 12 6 0.024282062 0.025006303 0.007617947 13 1 -0.002115690 -0.004193601 -0.000872509 14 1 -0.023170463 0.002885410 -0.002813260 15 1 0.016721933 -0.017018756 0.000685969 16 6 -0.008688473 -0.007984631 -0.001636514 ------------------------------------------------------------------- Cartesian Forces: Max 0.025006303 RMS 0.007639325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026731861 RMS 0.005640888 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= -3.18D-02 DEPred=-3.25D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0508D-01 Trust test= 9.77D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00306 0.00580 0.00703 0.01401 Eigenvalues --- 0.01401 0.01674 0.03194 0.03194 0.03917 Eigenvalues --- 0.04036 0.05292 0.05371 0.09309 0.09380 Eigenvalues --- 0.12830 0.12851 0.15719 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.21335 0.21953 Eigenvalues --- 0.21989 0.22100 0.25823 0.26188 0.28576 Eigenvalues --- 0.28989 0.30951 0.35188 0.35191 0.35193 Eigenvalues --- 0.35194 0.36383 0.36803 0.36913 0.37203 Eigenvalues --- 0.46669 0.62844 RFO step: Lambda=-2.20971022D-03 EMin= 2.36819559D-03 Quartic linear search produced a step of 0.28604. Iteration 1 RMS(Cart)= 0.04269766 RMS(Int)= 0.00098647 Iteration 2 RMS(Cart)= 0.00147231 RMS(Int)= 0.00010226 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00010225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90645 0.00339 0.00175 0.01142 0.01317 2.91962 R2 2.05382 -0.00005 0.00006 -0.00029 -0.00023 2.05359 R3 2.05392 -0.00069 0.00007 -0.00262 -0.00255 2.05136 R4 2.85392 -0.00062 -0.00208 0.00145 -0.00062 2.85329 R5 2.05413 -0.00012 0.00013 -0.00067 -0.00054 2.05359 R6 2.05064 -0.00038 -0.00085 0.00020 -0.00065 2.04999 R7 2.87239 -0.00487 -0.01081 -0.00020 -0.01101 2.86138 R8 2.03686 -0.00015 0.00057 -0.00155 -0.00098 2.03588 R9 2.48540 0.00053 -0.00068 0.00214 0.00146 2.48686 R10 2.02939 0.00045 0.00075 0.00018 0.00093 2.03032 R11 2.02851 0.00008 0.00002 0.00024 0.00026 2.02876 R12 2.02540 0.00245 0.00097 0.00665 0.00762 2.03302 R13 2.53137 -0.02673 -0.06079 0.01939 -0.04140 2.48997 R14 2.09159 -0.02306 -0.03956 -0.03037 -0.06993 2.02166 R15 2.09178 -0.02345 -0.03950 -0.03238 -0.07188 2.01990 A1 1.90568 -0.00032 -0.00025 -0.00726 -0.00748 1.89819 A2 1.91460 0.00056 0.00229 -0.00611 -0.00377 1.91083 A3 1.96850 -0.00387 -0.01002 -0.00195 -0.01198 1.95653 A4 1.86328 0.00015 0.00040 0.00734 0.00763 1.87091 A5 1.90267 0.00193 0.00363 0.00650 0.00999 1.91266 A6 1.90612 0.00177 0.00458 0.00208 0.00659 1.91271 A7 1.90662 -0.00053 0.00000 -0.01100 -0.01094 1.89568 A8 1.91727 0.00053 0.00307 -0.00998 -0.00688 1.91039 A9 1.97235 -0.00378 -0.00892 -0.00334 -0.01224 1.96010 A10 1.86523 0.00017 0.00096 0.00443 0.00519 1.87042 A11 1.90286 0.00232 0.00364 0.01177 0.01527 1.91813 A12 1.89640 0.00153 0.00184 0.00880 0.01054 1.90694 A13 2.00600 0.00191 0.00404 0.00227 0.00628 2.01228 A14 2.19641 -0.00331 -0.00631 -0.00503 -0.01135 2.18506 A15 2.08077 0.00139 0.00227 0.00278 0.00502 2.08580 A16 2.13795 -0.00147 -0.00205 -0.00630 -0.00836 2.12959 A17 2.11787 0.00108 0.00105 0.00582 0.00687 2.12475 A18 2.02736 0.00039 0.00100 0.00049 0.00149 2.02885 A19 2.07907 -0.00920 -0.00382 -0.05346 -0.05736 2.02171 A20 2.12292 0.01010 0.00703 0.04275 0.04968 2.17260 A21 2.08120 -0.00090 -0.00321 0.01074 0.00743 2.08863 A22 2.09969 0.00335 0.00151 0.02262 0.02408 2.12376 A23 2.10367 0.00301 0.00265 0.01690 0.01951 2.12317 A24 2.07983 -0.00636 -0.00417 -0.03946 -0.04368 2.03615 D1 -3.14126 -0.00016 0.00018 -0.00358 -0.00339 3.13853 D2 1.10122 -0.00035 -0.00272 0.00321 0.00053 1.10175 D3 -1.01970 -0.00011 -0.00121 0.00137 0.00022 -1.01948 D4 -1.10499 0.00016 0.00181 -0.00239 -0.00063 -1.10561 D5 3.13749 -0.00004 -0.00109 0.00440 0.00330 3.14078 D6 1.01657 0.00021 0.00042 0.00256 0.00298 1.01956 D7 1.02384 0.00018 0.00250 -0.00544 -0.00300 1.02085 D8 -1.01687 -0.00001 -0.00040 0.00135 0.00093 -1.01594 D9 -3.13778 0.00023 0.00111 -0.00049 0.00061 -3.13717 D10 0.97976 -0.00009 -0.00022 0.01472 0.01450 0.99425 D11 -2.16337 -0.00002 -0.00086 0.02782 0.02696 -2.13641 D12 -1.14003 0.00152 0.00418 0.02066 0.02493 -1.11509 D13 2.00003 0.00159 0.00354 0.03376 0.03739 2.03743 D14 3.11336 -0.00072 -0.00072 0.00708 0.00628 3.11964 D15 -0.02976 -0.00066 -0.00136 0.02018 0.01874 -0.01102 D16 -1.01543 0.00011 0.00005 -0.01571 -0.01581 -1.03124 D17 2.12735 -0.00002 0.00039 -0.04177 -0.04117 2.08618 D18 1.10825 -0.00144 -0.00329 -0.02358 -0.02717 1.08108 D19 -2.03215 -0.00157 -0.00295 -0.04964 -0.05254 -2.08469 D20 3.13511 0.00086 0.00077 -0.00706 -0.00637 3.12875 D21 -0.00529 0.00074 0.00111 -0.03312 -0.03173 -0.03702 D22 0.00290 0.00002 0.00090 -0.00939 -0.00849 -0.00559 D23 -3.13662 0.00001 0.00155 -0.01488 -0.01333 3.13323 D24 -3.14028 0.00009 0.00024 0.00421 0.00445 -3.13583 D25 0.00338 0.00008 0.00089 -0.00128 -0.00038 0.00300 D26 -0.00219 0.00001 -0.00063 0.01583 0.01546 0.01327 D27 3.13582 0.00006 -0.00165 0.03592 0.03453 -3.11284 D28 3.14059 -0.00011 -0.00029 -0.01022 -0.01077 3.12982 D29 -0.00459 -0.00006 -0.00131 0.00987 0.00829 0.00371 Item Value Threshold Converged? Maximum Force 0.026732 0.000450 NO RMS Force 0.005641 0.000300 NO Maximum Displacement 0.132052 0.001800 NO RMS Displacement 0.042463 0.001200 NO Predicted change in Energy=-3.953279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005431 -0.348944 1.067673 2 6 0 0.468673 0.651699 -0.014516 3 1 0 0.384934 0.174198 -0.987105 4 1 0 0.091180 0.125211 2.041721 5 1 0 -1.043288 -0.585345 0.917044 6 1 0 1.516490 0.888281 0.136882 7 6 0 0.818654 -1.621016 1.050583 8 1 0 1.881106 -1.489812 1.171590 9 6 0 0.329134 -2.832100 0.890998 10 1 0 -0.722706 -3.008851 0.761672 11 1 0 0.961170 -3.699846 0.880397 12 6 0 -0.339905 1.931796 0.002521 13 1 0 -1.398732 1.819595 -0.151438 14 1 0 1.211161 3.277511 0.382841 15 1 0 -0.452813 4.002069 0.243165 16 6 0 0.164856 3.130161 0.215371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544996 0.000000 3 H 2.154023 1.086715 0.000000 4 H 1.086713 2.155876 3.043432 0.000000 5 H 1.085535 2.164281 2.498502 1.748372 0.000000 6 H 2.163423 1.084809 1.747478 2.498439 3.054945 7 C 1.509898 2.534197 2.750106 2.135622 2.134778 8 H 2.197849 2.826285 3.109249 2.563057 3.071634 9 C 2.510391 3.602261 3.545168 3.182212 2.632894 10 H 2.774694 3.927019 3.796958 3.481850 2.449551 11 H 3.489564 4.469829 4.339105 4.091041 3.703960 12 C 2.540783 1.514179 2.143339 2.758246 2.768952 13 H 2.856653 2.206792 2.566541 3.146542 2.655509 14 H 3.882519 2.757547 3.491411 3.734064 4.504394 15 H 4.452091 3.484324 4.107065 4.308220 4.674093 16 C 3.585527 2.507573 3.198765 3.517201 3.969501 6 7 8 9 10 6 H 0.000000 7 C 2.760144 0.000000 8 H 2.618949 1.077339 0.000000 9 C 3.977403 1.315987 2.071011 0.000000 10 H 4.537841 2.094123 3.042261 1.074400 0.000000 11 H 4.681037 2.090648 2.411499 1.073576 1.824009 12 C 2.133818 3.881129 4.243467 4.892004 5.013266 13 H 3.073921 4.266083 4.843544 5.070548 4.960310 14 H 2.421186 4.959385 4.878352 6.193831 6.587997 15 H 3.685801 5.821309 6.039032 6.909196 7.035247 16 C 2.618988 4.868132 5.020360 6.002667 6.226851 11 12 13 14 15 11 H 0.000000 12 C 5.846268 0.000000 13 H 6.090817 1.075828 0.000000 14 H 6.999540 2.088396 3.036859 0.000000 15 H 7.856520 2.087269 2.411155 1.820248 0.000000 16 C 6.908355 1.317637 2.072906 1.069819 1.068883 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559317 -0.254846 -0.459095 2 6 0 0.562963 0.244882 0.477800 3 1 0 0.263248 0.062220 1.506272 4 1 0 -0.263308 -0.070435 -1.488326 5 1 0 -0.674413 -1.328288 -0.345696 6 1 0 0.678187 1.317488 0.363552 7 6 0 -1.877165 0.427746 -0.181360 8 1 0 -1.861661 1.502927 -0.247738 9 6 0 -2.997100 -0.185964 0.136329 10 1 0 -3.056885 -1.255513 0.218954 11 1 0 -3.903030 0.356533 0.330118 12 6 0 1.888293 -0.432311 0.199150 13 1 0 1.896621 -1.503813 0.295170 14 1 0 3.010576 1.261418 -0.283718 15 1 0 3.891427 -0.328696 -0.378265 16 6 0 2.985532 0.198185 -0.167878 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6590920 1.3414605 1.3192325 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 212.6200090727 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000880 0.000656 0.000172 Ang= 0.13 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=4722280. 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) = -231.692207390 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.004029810 -0.001658443 0.003274615 2 6 0.002077074 0.002951610 -0.003964575 3 1 -0.000938364 0.000012731 0.000421889 4 1 0.000753915 0.000502926 -0.000562439 5 1 0.000088632 0.000115442 -0.000059713 6 1 0.000403783 -0.000229142 0.000243343 7 6 0.001476458 0.001117604 -0.001029314 8 1 -0.000112084 -0.000124477 0.000507666 9 6 -0.000068135 0.000018124 -0.000693639 10 1 -0.000191400 0.000230816 0.000055788 11 1 -0.000103998 0.000091313 0.000276198 12 6 0.002156287 -0.001152280 0.002316135 13 1 -0.000603205 -0.000423690 -0.000723905 14 1 0.003405827 0.000975613 0.000320822 15 1 -0.001450656 0.003151452 -0.000744980 16 6 -0.002864325 -0.005579600 0.000362107 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579600 RMS 0.001729184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003515566 RMS 0.000982833 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.23D-03 DEPred=-3.95D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5316D-01 Trust test= 8.18D-01 RLast= 1.84D-01 DXMaxT set to 5.53D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00306 0.00577 0.00728 0.01400 Eigenvalues --- 0.01411 0.01675 0.03193 0.03195 0.04003 Eigenvalues --- 0.04124 0.05347 0.05416 0.09100 0.09221 Eigenvalues --- 0.12749 0.12765 0.15396 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.20892 0.21960 Eigenvalues --- 0.21996 0.22310 0.26183 0.28324 0.28866 Eigenvalues --- 0.30942 0.31830 0.35181 0.35191 0.35193 Eigenvalues --- 0.35205 0.36381 0.36804 0.36913 0.37147 Eigenvalues --- 0.52974 0.62846 RFO step: Lambda=-5.88943034D-04 EMin= 2.36413999D-03 Quartic linear search produced a step of -0.01370. Iteration 1 RMS(Cart)= 0.03223148 RMS(Int)= 0.00075279 Iteration 2 RMS(Cart)= 0.00095432 RMS(Int)= 0.00016183 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00016183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91962 0.00170 -0.00018 0.00672 0.00654 2.92616 R2 2.05359 -0.00023 0.00000 -0.00064 -0.00064 2.05295 R3 2.05136 -0.00010 0.00003 -0.00046 -0.00042 2.05094 R4 2.85329 -0.00057 0.00001 -0.00192 -0.00191 2.85139 R5 2.05359 -0.00031 0.00001 -0.00090 -0.00090 2.05270 R6 2.04999 0.00037 0.00001 0.00098 0.00099 2.05099 R7 2.86138 -0.00289 0.00015 -0.01096 -0.01081 2.85058 R8 2.03588 -0.00007 0.00001 -0.00024 -0.00023 2.03565 R9 2.48686 -0.00013 -0.00002 -0.00012 -0.00014 2.48671 R10 2.03032 0.00014 -0.00001 0.00046 0.00045 2.03077 R11 2.02876 -0.00014 0.00000 -0.00035 -0.00035 2.02841 R12 2.03302 0.00074 -0.00010 0.00250 0.00239 2.03541 R13 2.48997 -0.00168 0.00057 -0.00841 -0.00784 2.48213 R14 2.02166 0.00352 0.00096 0.00755 0.00851 2.03017 R15 2.01990 0.00339 0.00099 0.00695 0.00793 2.02783 A1 1.89819 0.00004 0.00010 -0.00456 -0.00447 1.89372 A2 1.91083 0.00045 0.00005 0.00148 0.00156 1.91238 A3 1.95653 -0.00201 0.00016 -0.01182 -0.01168 1.94485 A4 1.87091 0.00005 -0.00010 0.00686 0.00674 1.87765 A5 1.91266 0.00078 -0.00014 0.00308 0.00287 1.91553 A6 1.91271 0.00077 -0.00009 0.00572 0.00562 1.91833 A7 1.89568 0.00066 0.00015 -0.00204 -0.00197 1.89371 A8 1.91039 0.00050 0.00009 0.00207 0.00221 1.91260 A9 1.96010 -0.00289 0.00017 -0.01637 -0.01624 1.94386 A10 1.87042 -0.00004 -0.00007 0.00836 0.00828 1.87870 A11 1.91813 0.00058 -0.00021 -0.00087 -0.00118 1.91695 A12 1.90694 0.00132 -0.00014 0.00992 0.00978 1.91672 A13 2.01228 0.00068 -0.00009 0.00373 0.00364 2.01591 A14 2.18506 -0.00121 0.00016 -0.00632 -0.00617 2.17888 A15 2.08580 0.00053 -0.00007 0.00266 0.00258 2.08838 A16 2.12959 -0.00035 0.00011 -0.00279 -0.00268 2.12691 A17 2.12475 0.00017 -0.00009 0.00154 0.00144 2.12618 A18 2.02885 0.00018 -0.00002 0.00126 0.00123 2.03008 A19 2.02171 -0.00076 0.00079 -0.00772 -0.00731 2.01439 A20 2.17260 0.00070 -0.00068 0.00692 0.00586 2.17846 A21 2.08863 0.00007 -0.00010 0.00186 0.00138 2.09001 A22 2.12376 0.00031 -0.00033 0.00385 0.00287 2.12663 A23 2.12317 0.00034 -0.00027 0.00377 0.00285 2.12602 A24 2.03615 -0.00064 0.00060 -0.00674 -0.00680 2.02935 D1 3.13853 0.00022 0.00005 0.00253 0.00258 3.14111 D2 1.10175 -0.00037 -0.00001 -0.00747 -0.00746 1.09429 D3 -1.01948 -0.00047 0.00000 -0.01061 -0.01058 -1.03006 D4 -1.10561 0.00055 0.00001 0.00900 0.00898 -1.09663 D5 3.14078 -0.00004 -0.00005 -0.00100 -0.00105 3.13973 D6 1.01956 -0.00014 -0.00004 -0.00414 -0.00417 1.01538 D7 1.02085 0.00051 0.00004 0.00940 0.00940 1.03025 D8 -1.01594 -0.00009 -0.00001 -0.00061 -0.00063 -1.01657 D9 -3.13717 -0.00019 -0.00001 -0.00375 -0.00375 -3.14092 D10 0.99425 0.00017 -0.00020 0.04387 0.04368 1.03793 D11 -2.13641 0.00003 -0.00037 0.03676 0.03639 -2.10002 D12 -1.11509 0.00090 -0.00034 0.05529 0.05496 -1.06013 D13 2.03743 0.00076 -0.00051 0.04818 0.04768 2.08511 D14 3.11964 -0.00006 -0.00009 0.04183 0.04173 -3.12182 D15 -0.01102 -0.00020 -0.00026 0.03472 0.03444 0.02342 D16 -1.03124 -0.00029 0.00022 -0.08910 -0.08886 -1.12010 D17 2.08618 0.00014 0.00056 -0.03763 -0.03715 2.04903 D18 1.08108 -0.00099 0.00037 -0.10325 -0.10282 0.97826 D19 -2.08469 -0.00056 0.00072 -0.05178 -0.05111 -2.13580 D20 3.12875 0.00007 0.00009 -0.08778 -0.08762 3.04113 D21 -0.03702 0.00050 0.00043 -0.03632 -0.03591 -0.07292 D22 -0.00559 0.00003 0.00012 0.00215 0.00226 -0.00333 D23 3.13323 0.00031 0.00018 0.01052 0.01070 -3.13925 D24 -3.13583 -0.00012 -0.00006 -0.00524 -0.00530 -3.14113 D25 0.00300 0.00017 0.00001 0.00313 0.00314 0.00613 D26 0.01327 0.00003 -0.00021 -0.01009 -0.01038 0.00289 D27 -3.11284 -0.00102 -0.00047 -0.07951 -0.08004 3.09030 D28 3.12982 0.00046 0.00015 0.04311 0.04331 -3.11006 D29 0.00371 -0.00059 -0.00011 -0.02632 -0.02635 -0.02264 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.102965 0.001800 NO RMS Displacement 0.032242 0.001200 NO Predicted change in Energy=-3.082260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015764 -0.339835 1.084871 2 6 0 0.469886 0.644209 -0.021092 3 1 0 0.353889 0.156893 -0.984932 4 1 0 0.132231 0.147356 2.048866 5 1 0 -1.037645 -0.568234 0.958128 6 1 0 1.522856 0.874218 0.106588 7 6 0 0.824777 -1.613182 1.056010 8 1 0 1.886216 -1.491531 1.193664 9 6 0 0.325473 -2.817151 0.874972 10 1 0 -0.727438 -2.979298 0.733794 11 1 0 0.947170 -3.692115 0.865308 12 6 0 -0.339056 1.917052 0.009507 13 1 0 -1.388237 1.803288 -0.205925 14 1 0 1.197898 3.268032 0.435162 15 1 0 -0.460524 3.992611 0.209548 16 6 0 0.152085 3.112293 0.244932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548459 0.000000 3 H 2.155262 1.086241 0.000000 4 H 1.086373 2.155366 3.041900 0.000000 5 H 1.085311 2.168303 2.497531 1.752253 0.000000 6 H 2.168477 1.085335 1.752841 2.496920 3.059731 7 C 1.508889 2.526244 2.742325 2.136557 2.137782 8 H 2.199280 2.836020 3.132349 2.548291 3.075211 9 C 2.505408 3.578379 3.507847 3.194319 2.631090 10 H 2.764483 3.890146 3.736172 3.499202 2.441267 11 H 3.486187 4.451652 4.311640 4.099570 3.702261 12 C 2.525044 1.508460 2.137110 2.740971 2.750373 13 H 2.868859 2.197782 2.520411 3.184025 2.664967 14 H 3.851788 2.760909 3.522528 3.671281 4.470804 15 H 4.445574 3.482909 4.099119 4.303537 4.657762 16 C 3.555457 2.502640 3.207441 3.470652 3.933241 6 7 8 9 10 6 H 0.000000 7 C 2.752431 0.000000 8 H 2.628789 1.077219 0.000000 9 C 3.956052 1.315911 2.072379 0.000000 10 H 4.506306 2.092717 3.042387 1.074636 0.000000 11 H 4.664597 2.091246 2.414994 1.073389 1.824750 12 C 2.136268 3.861635 4.239399 4.858323 4.964844 13 H 3.071692 4.261710 4.851466 5.045156 4.918624 14 H 2.438012 4.934665 4.868526 6.163117 6.544099 15 H 3.697130 5.813210 6.045782 6.887194 6.996684 16 C 2.628142 4.841536 5.010239 5.965343 6.174142 11 12 13 14 15 11 H 0.000000 12 C 5.818034 0.000000 13 H 6.066393 1.077095 0.000000 14 H 6.977932 2.090110 3.040487 0.000000 15 H 7.840066 2.088712 2.413794 1.823810 0.000000 16 C 6.878735 1.313486 2.071076 1.074322 1.073081 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550605 -0.221594 -0.485721 2 6 0 0.556122 0.222371 0.502092 3 1 0 0.245485 -0.041369 1.509000 4 1 0 -0.240157 0.042614 -1.492709 5 1 0 -0.659355 -1.300810 -0.448736 6 1 0 0.666341 1.301419 0.463891 7 6 0 -1.869714 0.438980 -0.168958 8 1 0 -1.868342 1.515768 -0.199412 9 6 0 -2.977912 -0.202371 0.134669 10 1 0 -3.019260 -1.275425 0.175758 11 1 0 -3.891911 0.317634 0.349988 12 6 0 1.874446 -0.438012 0.183708 13 1 0 1.892440 -1.509627 0.290713 14 1 0 2.993576 1.270046 -0.261985 15 1 0 3.891717 -0.315177 -0.343781 16 6 0 2.965908 0.199781 -0.172910 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3773124 1.3551595 1.3349034 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 213.0319463637 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.023944 0.000408 -0.000524 Ang= -2.75 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=4722266. 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) = -231.692286683 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000147636 -0.001405705 0.000969669 2 6 -0.000013324 0.000866972 0.000877413 3 1 -0.000205698 0.000301742 0.000268119 4 1 0.000188223 0.000127021 -0.000420063 5 1 0.000331016 0.000101635 -0.000002023 6 1 -0.000284104 -0.000337971 0.000164958 7 6 -0.000208143 -0.000246482 0.000884156 8 1 -0.000175686 0.000037532 0.000172399 9 6 0.000096774 -0.000359907 -0.000203574 10 1 0.000019685 0.000018022 0.000073968 11 1 -0.000006718 -0.000022744 -0.000346884 12 6 -0.000875518 -0.002544698 -0.004259463 13 1 -0.000138818 -0.000008665 0.001028760 14 1 0.000097528 -0.000042602 0.001010172 15 1 -0.000527653 0.000080011 0.002426859 16 6 0.001554799 0.003435838 -0.002644465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259463 RMS 0.001130771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723170 RMS 0.000741404 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.93D-05 DEPred=-3.08D-04 R= 2.57D-01 Trust test= 2.57D-01 RLast= 2.32D-01 DXMaxT set to 5.53D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00211 0.00306 0.00490 0.00865 0.01401 Eigenvalues --- 0.01668 0.02778 0.03191 0.03319 0.04069 Eigenvalues --- 0.04220 0.05357 0.05442 0.08708 0.09050 Eigenvalues --- 0.12529 0.12686 0.14806 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.20135 0.21959 Eigenvalues --- 0.22002 0.22695 0.26182 0.27516 0.29225 Eigenvalues --- 0.30953 0.32603 0.35147 0.35191 0.35194 Eigenvalues --- 0.35284 0.36379 0.36805 0.36912 0.37146 Eigenvalues --- 0.53783 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.08255849D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57663 0.42337 Iteration 1 RMS(Cart)= 0.03724697 RMS(Int)= 0.00085996 Iteration 2 RMS(Cart)= 0.00120083 RMS(Int)= 0.00015041 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00015041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92616 0.00180 -0.00277 0.01048 0.00771 2.93387 R2 2.05295 -0.00030 0.00027 -0.00112 -0.00085 2.05210 R3 2.05094 -0.00034 0.00018 -0.00103 -0.00085 2.05009 R4 2.85139 0.00033 0.00081 -0.00146 -0.00065 2.85074 R5 2.05270 -0.00035 0.00038 -0.00146 -0.00108 2.05161 R6 2.05099 -0.00033 -0.00042 0.00040 -0.00002 2.05096 R7 2.85058 0.00067 0.00458 -0.01044 -0.00587 2.84471 R8 2.03565 -0.00015 0.00010 -0.00044 -0.00035 2.03530 R9 2.48671 0.00036 0.00006 0.00017 0.00023 2.48694 R10 2.03077 -0.00003 -0.00019 0.00047 0.00028 2.03105 R11 2.02841 0.00002 0.00015 -0.00032 -0.00017 2.02824 R12 2.03541 -0.00007 -0.00101 0.00253 0.00152 2.03693 R13 2.48213 0.00372 0.00332 -0.00716 -0.00384 2.47829 R14 2.03017 0.00027 -0.00360 0.00483 0.00123 2.03140 R15 2.02783 0.00029 -0.00336 0.00425 0.00089 2.02872 A1 1.89372 -0.00035 0.00189 -0.00571 -0.00381 1.88991 A2 1.91238 -0.00038 -0.00066 -0.00006 -0.00072 1.91167 A3 1.94485 0.00083 0.00494 -0.01047 -0.00552 1.93933 A4 1.87765 0.00021 -0.00285 0.00737 0.00452 1.88216 A5 1.91553 -0.00011 -0.00122 0.00387 0.00266 1.91819 A6 1.91833 -0.00023 -0.00238 0.00548 0.00310 1.92142 A7 1.89371 -0.00021 0.00083 -0.00298 -0.00214 1.89157 A8 1.91260 -0.00063 -0.00093 0.00048 -0.00046 1.91214 A9 1.94386 0.00122 0.00688 -0.01386 -0.00698 1.93688 A10 1.87870 0.00025 -0.00351 0.00866 0.00516 1.88386 A11 1.91695 -0.00060 0.00050 -0.00289 -0.00238 1.91457 A12 1.91672 -0.00007 -0.00414 0.01118 0.00704 1.92377 A13 2.01591 -0.00021 -0.00154 0.00343 0.00189 2.01781 A14 2.17888 0.00027 0.00261 -0.00618 -0.00356 2.17532 A15 2.08838 -0.00006 -0.00109 0.00275 0.00165 2.09003 A16 2.12691 -0.00008 0.00113 -0.00329 -0.00215 2.12475 A17 2.12618 0.00011 -0.00061 0.00206 0.00146 2.12764 A18 2.03008 -0.00003 -0.00052 0.00121 0.00069 2.03077 A19 2.01439 0.00002 0.00310 -0.00843 -0.00578 2.00861 A20 2.17846 0.00026 -0.00248 0.00847 0.00553 2.18400 A21 2.09001 -0.00025 -0.00058 0.00099 -0.00004 2.08996 A22 2.12663 -0.00002 -0.00121 0.00438 0.00263 2.12926 A23 2.12602 0.00027 -0.00121 0.00535 0.00361 2.12963 A24 2.02935 -0.00011 0.00288 -0.00761 -0.00527 2.02408 D1 3.14111 0.00008 -0.00109 0.00109 0.00000 3.14111 D2 1.09429 0.00025 0.00316 -0.00786 -0.00471 1.08959 D3 -1.03006 -0.00005 0.00448 -0.01314 -0.00866 -1.03872 D4 -1.09663 -0.00008 -0.00380 0.00664 0.00284 -1.09379 D5 3.13973 0.00009 0.00044 -0.00231 -0.00187 3.13787 D6 1.01538 -0.00021 0.00177 -0.00759 -0.00582 1.00956 D7 1.03025 -0.00007 -0.00398 0.00659 0.00261 1.03286 D8 -1.01657 0.00009 0.00027 -0.00237 -0.00210 -1.01867 D9 -3.14092 -0.00020 0.00159 -0.00764 -0.00605 3.13621 D10 1.03793 0.00010 -0.01849 0.06017 0.04167 1.07961 D11 -2.10002 0.00033 -0.01541 0.06035 0.04494 -2.05508 D12 -1.06013 0.00008 -0.02327 0.07149 0.04823 -1.01190 D13 2.08511 0.00030 -0.02019 0.07167 0.05149 2.13660 D14 -3.12182 0.00003 -0.01767 0.05686 0.03920 -3.08262 D15 0.02342 0.00025 -0.01458 0.05704 0.04246 0.06588 D16 -1.12010 0.00057 0.03762 -0.04761 -0.01004 -1.13015 D17 2.04903 -0.00067 0.01573 -0.09138 -0.07559 1.97344 D18 0.97826 0.00069 0.04353 -0.06221 -0.01873 0.95952 D19 -2.13580 -0.00055 0.02164 -0.10597 -0.08428 -2.22007 D20 3.04113 0.00060 0.03710 -0.04663 -0.00960 3.03153 D21 -0.07292 -0.00065 0.01520 -0.09040 -0.07514 -0.14806 D22 -0.00333 -0.00017 -0.00096 -0.00266 -0.00362 -0.00694 D23 -3.13925 -0.00041 -0.00453 0.00168 -0.00285 3.14109 D24 -3.14113 0.00006 0.00225 -0.00247 -0.00023 -3.14136 D25 0.00613 -0.00018 -0.00133 0.00186 0.00054 0.00667 D26 0.00289 -0.00020 0.00440 0.00555 0.01003 0.01292 D27 3.09030 0.00277 0.03389 0.05396 0.08792 -3.10497 D28 -3.11006 -0.00150 -0.01834 -0.03985 -0.05826 3.11487 D29 -0.02264 0.00147 0.01115 0.00855 0.01962 -0.00302 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.128770 0.001800 NO RMS Displacement 0.037555 0.001200 NO Predicted change in Energy=-2.616719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027553 -0.323058 1.088524 2 6 0 0.475965 0.633036 -0.049540 3 1 0 0.337492 0.124218 -0.998541 4 1 0 0.167142 0.187149 2.036912 5 1 0 -1.029388 -0.543148 0.981936 6 1 0 1.532483 0.856519 0.058864 7 6 0 0.827503 -1.601912 1.070711 8 1 0 1.887185 -1.490435 1.227722 9 6 0 0.319006 -2.799582 0.873330 10 1 0 -0.733418 -2.947637 0.713197 11 1 0 0.930337 -3.681754 0.869125 12 6 0 -0.329271 1.904820 -0.033493 13 1 0 -1.379745 1.783260 -0.242284 14 1 0 1.180919 3.253369 0.486369 15 1 0 -0.483014 3.965137 0.277690 16 6 0 0.144596 3.094624 0.248879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552539 0.000000 3 H 2.156840 1.085667 0.000000 4 H 1.085926 2.155799 3.040881 0.000000 5 H 1.084861 2.171045 2.497204 1.754420 0.000000 6 H 2.171731 1.085323 1.755668 2.494972 3.061749 7 C 1.508544 2.524585 2.738876 2.137840 2.139370 8 H 2.200087 2.851679 3.156723 2.535276 3.076388 9 C 2.502884 3.557976 3.471722 3.208979 2.630866 10 H 2.758327 3.855593 3.676030 3.519960 2.437496 11 H 3.484824 4.434841 4.280779 4.112737 3.701905 12 C 2.519858 1.505357 2.132237 2.735580 2.741133 13 H 2.861488 2.191763 2.504646 3.183577 2.652101 14 H 3.805742 2.765919 3.564816 3.582406 4.420926 15 H 4.393944 3.482760 4.129728 4.217909 4.595554 16 C 3.521257 2.501655 3.227472 3.413354 3.892171 6 7 8 9 10 6 H 0.000000 7 C 2.750402 0.000000 8 H 2.645796 1.077036 0.000000 9 C 3.937379 1.316033 2.073318 0.000000 10 H 4.475943 2.091714 3.042324 1.074784 0.000000 11 H 4.649196 2.092118 2.417857 1.073299 1.825191 12 C 2.138596 3.854162 4.246304 4.834666 4.926178 13 H 3.070930 4.249151 4.852920 5.013262 4.869505 14 H 2.459929 4.903072 4.853050 6.126243 6.493737 15 H 3.711283 5.773938 6.023593 6.838088 6.931004 16 C 2.640351 4.816557 5.001752 5.929758 6.123351 11 12 13 14 15 11 H 0.000000 12 C 5.797512 0.000000 13 H 6.036398 1.077899 0.000000 14 H 6.950197 2.090338 3.041242 0.000000 15 H 7.798866 2.089348 2.415592 1.821766 0.000000 16 C 6.849920 1.311456 2.069911 1.074972 1.073553 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537775 -0.180489 -0.506320 2 6 0 0.548835 0.192711 0.537891 3 1 0 0.219321 -0.152398 1.513079 4 1 0 -0.206897 0.165782 -1.480924 5 1 0 -0.639606 -1.259510 -0.553942 6 1 0 0.653735 1.272003 0.583167 7 6 0 -1.863632 0.450327 -0.160083 8 1 0 -1.877064 1.527173 -0.144966 9 6 0 -2.960408 -0.220457 0.121120 10 1 0 -2.983037 -1.294989 0.115731 11 1 0 -3.881783 0.274312 0.362453 12 6 0 1.868527 -0.444397 0.193500 13 1 0 1.879807 -1.521554 0.231890 14 1 0 2.968407 1.277064 -0.249610 15 1 0 3.853975 -0.303348 -0.441698 16 6 0 2.946643 0.204884 -0.175305 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9545333 1.3674742 1.3502638 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 213.3281597748 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.027897 0.000543 -0.000595 Ang= -3.20 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=4722320. 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) = -231.692413534 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.001837320 0.000040463 -0.000564568 2 6 -0.000137901 -0.000443894 -0.000619271 3 1 0.000732335 -0.000375346 0.000149885 4 1 -0.000218772 -0.000080012 -0.000149676 5 1 0.000247064 0.000008831 0.000096158 6 1 -0.000477507 -0.000206609 -0.000022026 7 6 -0.000883320 -0.000710658 0.001120881 8 1 -0.000152167 0.000085400 0.000064531 9 6 0.000087807 -0.000242737 -0.000045584 10 1 0.000128390 -0.000153638 0.000120288 11 1 0.000057057 -0.000028406 -0.000416076 12 6 -0.004187359 -0.004124776 -0.000444926 13 1 0.000592657 0.000662979 -0.000708688 14 1 0.000222108 -0.000254115 -0.001134398 15 1 -0.000146577 -0.000124951 -0.000748705 16 6 0.002298864 0.005947469 0.003302176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947469 RMS 0.001428059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006215352 RMS 0.000924622 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.27D-04 DEPred=-2.62D-04 R= 4.85D-01 Trust test= 4.85D-01 RLast= 2.08D-01 DXMaxT set to 5.53D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00200 0.00306 0.00418 0.00889 0.01448 Eigenvalues --- 0.01693 0.03186 0.03219 0.03988 0.04262 Eigenvalues --- 0.04552 0.05456 0.05505 0.08410 0.09022 Eigenvalues --- 0.12620 0.12674 0.14947 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16015 0.20337 0.21986 Eigenvalues --- 0.22106 0.22748 0.26182 0.27552 0.29212 Eigenvalues --- 0.30930 0.33583 0.35135 0.35190 0.35193 Eigenvalues --- 0.35563 0.36377 0.36807 0.36916 0.37422 Eigenvalues --- 0.61054 0.63622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.26960903D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57745 0.26971 0.15283 Iteration 1 RMS(Cart)= 0.01482830 RMS(Int)= 0.00014606 Iteration 2 RMS(Cart)= 0.00016327 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93387 0.00051 -0.00426 0.00533 0.00107 2.93494 R2 2.05210 -0.00020 0.00046 -0.00079 -0.00033 2.05177 R3 2.05009 -0.00025 0.00042 -0.00082 -0.00039 2.04970 R4 2.85074 0.00048 0.00057 0.00032 0.00089 2.85163 R5 2.05161 -0.00005 0.00060 -0.00071 -0.00011 2.05150 R6 2.05096 -0.00051 -0.00014 -0.00076 -0.00090 2.05006 R7 2.84471 0.00244 0.00413 0.00063 0.00476 2.84947 R8 2.03530 -0.00013 0.00018 -0.00035 -0.00017 2.03513 R9 2.48694 0.00033 -0.00008 0.00036 0.00028 2.48723 R10 2.03105 -0.00012 -0.00019 0.00000 -0.00018 2.03086 R11 2.02824 0.00006 0.00013 -0.00003 0.00010 2.02834 R12 2.03693 -0.00052 -0.00101 0.00008 -0.00093 2.03600 R13 2.47829 0.00622 0.00282 0.00517 0.00799 2.48629 R14 2.03140 -0.00007 -0.00182 0.00075 -0.00107 2.03033 R15 2.02872 -0.00004 -0.00159 0.00067 -0.00092 2.02780 A1 1.88991 -0.00028 0.00229 -0.00201 0.00028 1.89020 A2 1.91167 -0.00048 0.00007 -0.00181 -0.00175 1.90992 A3 1.93933 0.00147 0.00412 0.00023 0.00436 1.94369 A4 1.88216 0.00012 -0.00294 0.00154 -0.00139 1.88077 A5 1.91819 -0.00035 -0.00156 0.00172 0.00018 1.91837 A6 1.92142 -0.00052 -0.00217 0.00032 -0.00184 1.91959 A7 1.89157 -0.00047 0.00121 -0.00152 -0.00030 1.89128 A8 1.91214 -0.00041 -0.00014 -0.00235 -0.00252 1.90962 A9 1.93688 0.00109 0.00543 -0.00134 0.00411 1.94099 A10 1.88386 -0.00004 -0.00345 0.00103 -0.00241 1.88145 A11 1.91457 0.00023 0.00119 0.00188 0.00311 1.91768 A12 1.92377 -0.00043 -0.00447 0.00230 -0.00216 1.92161 A13 2.01781 -0.00055 -0.00135 -0.00018 -0.00154 2.01626 A14 2.17532 0.00088 0.00245 -0.00017 0.00227 2.17760 A15 2.09003 -0.00033 -0.00109 0.00030 -0.00081 2.08923 A16 2.12475 0.00019 0.00132 -0.00063 0.00069 2.12545 A17 2.12764 -0.00005 -0.00084 0.00063 -0.00021 2.12744 A18 2.03077 -0.00014 -0.00048 0.00001 -0.00047 2.03030 A19 2.00861 0.00082 0.00356 -0.00002 0.00366 2.01227 A20 2.18400 -0.00064 -0.00323 0.00112 -0.00199 2.18200 A21 2.08996 -0.00016 -0.00019 -0.00112 -0.00120 2.08876 A22 2.12926 -0.00031 -0.00155 -0.00001 -0.00149 2.12777 A23 2.12963 -0.00020 -0.00196 0.00110 -0.00079 2.12884 A24 2.02408 0.00054 0.00327 -0.00088 0.00246 2.02654 D1 3.14111 -0.00021 -0.00039 -0.00154 -0.00193 3.13918 D2 1.08959 0.00034 0.00313 -0.00059 0.00253 1.09211 D3 -1.03872 0.00044 0.00528 -0.00102 0.00424 -1.03448 D4 -1.09379 -0.00049 -0.00257 -0.00185 -0.00440 -1.09820 D5 3.13787 0.00006 0.00095 -0.00090 0.00005 3.13792 D6 1.00956 0.00016 0.00310 -0.00133 0.00177 1.01133 D7 1.03286 -0.00050 -0.00254 -0.00251 -0.00504 1.02783 D8 -1.01867 0.00005 0.00098 -0.00156 -0.00058 -1.01924 D9 3.13621 0.00015 0.00313 -0.00199 0.00114 3.13735 D10 1.07961 0.00009 -0.02428 0.03185 0.00757 1.08717 D11 -2.05508 0.00032 -0.02455 0.04048 0.01593 -2.03915 D12 -1.01190 -0.00028 -0.02878 0.03308 0.00430 -1.00761 D13 2.13660 -0.00004 -0.02904 0.04171 0.01266 2.14925 D14 -3.08262 0.00011 -0.02294 0.02994 0.00701 -3.07561 D15 0.06588 0.00035 -0.02320 0.03857 0.01537 0.08125 D16 -1.13015 -0.00033 0.01783 -0.02141 -0.00357 -1.13371 D17 1.97344 0.00019 0.03762 -0.02200 0.01563 1.98907 D18 0.95952 -0.00008 0.02363 -0.02294 0.00070 0.96022 D19 -2.22007 0.00044 0.04342 -0.02353 0.01989 -2.20018 D20 3.03153 -0.00025 0.01745 -0.01910 -0.00166 3.02987 D21 -0.14806 0.00027 0.03724 -0.01969 0.01753 -0.13053 D22 -0.00694 -0.00023 0.00118 -0.00708 -0.00590 -0.01284 D23 3.14109 -0.00048 -0.00043 -0.01039 -0.01082 3.13027 D24 -3.14136 0.00002 0.00091 0.00189 0.00279 -3.13857 D25 0.00667 -0.00023 -0.00071 -0.00142 -0.00213 0.00454 D26 0.01292 0.00067 -0.00265 0.02031 0.01765 0.03057 D27 -3.10497 -0.00086 -0.02492 0.00941 -0.01551 -3.12048 D28 3.11487 0.00123 0.01800 0.01972 0.03772 -3.13060 D29 -0.00302 -0.00030 -0.00427 0.00882 0.00456 0.00154 Item Value Threshold Converged? Maximum Force 0.006215 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.066733 0.001800 NO RMS Displacement 0.014816 0.001200 NO Predicted change in Energy=-9.885278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025919 -0.327610 1.096637 2 6 0 0.470534 0.633276 -0.039652 3 1 0 0.336834 0.124758 -0.989428 4 1 0 0.162352 0.181027 2.046124 5 1 0 -1.030325 -0.549457 0.988913 6 1 0 1.526132 0.857928 0.070516 7 6 0 0.825993 -1.606949 1.079245 8 1 0 1.884302 -1.494681 1.244127 9 6 0 0.322693 -2.804077 0.864976 10 1 0 -0.727628 -2.954151 0.693937 11 1 0 0.937472 -3.683836 0.852721 12 6 0 -0.335034 1.907821 -0.022717 13 1 0 -1.385082 1.791575 -0.234120 14 1 0 1.189698 3.260819 0.451055 15 1 0 -0.475729 3.975867 0.262032 16 6 0 0.147212 3.102298 0.245036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553106 0.000000 3 H 2.157075 1.085606 0.000000 4 H 1.085750 2.156378 3.041083 0.000000 5 H 1.084653 2.170111 2.497503 1.753220 0.000000 6 H 2.170038 1.084847 1.753697 2.494216 3.059356 7 C 1.509015 2.529207 2.741804 2.138255 2.138308 8 H 2.199408 2.859202 3.163228 2.533043 3.074676 9 C 2.504921 3.557472 3.466567 3.214291 2.632361 10 H 2.762013 3.852711 3.666943 3.528430 2.441554 11 H 3.486356 4.433038 4.273133 4.118518 3.703391 12 C 2.525943 1.507876 2.136645 2.740312 2.746824 13 H 2.872765 2.196083 2.512721 3.191853 2.664975 14 H 3.827268 2.768026 3.554891 3.617291 4.442521 15 H 4.412270 3.487024 4.130067 4.241572 4.616762 16 C 3.536129 2.506323 3.228871 3.431905 3.908358 6 7 8 9 10 6 H 0.000000 7 C 2.753788 0.000000 8 H 2.653379 1.076944 0.000000 9 C 3.935698 1.316183 2.072896 0.000000 10 H 4.472140 2.092165 3.042194 1.074686 0.000000 11 H 4.646073 2.092177 2.417041 1.073350 1.824886 12 C 2.138903 3.862112 4.255275 4.839688 4.930161 13 H 3.072404 4.261894 4.865549 5.024393 4.880107 14 H 2.455989 4.921592 4.870957 6.140521 6.508531 15 H 3.710211 5.790522 6.038307 6.853368 6.948031 16 C 2.639900 4.830492 5.014766 5.941413 6.135750 11 12 13 14 15 11 H 0.000000 12 C 5.801059 0.000000 13 H 6.046123 1.077406 0.000000 14 H 6.960833 2.092814 3.042636 0.000000 15 H 7.811344 2.092293 2.417482 1.822270 0.000000 16 C 6.858966 1.315686 2.072561 1.074406 1.073064 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542421 -0.179688 -0.511819 2 6 0 0.548318 0.188198 0.530815 3 1 0 0.218246 -0.154694 1.506530 4 1 0 -0.212435 0.165851 -1.486788 5 1 0 -0.645751 -1.258304 -0.560612 6 1 0 0.654057 1.266904 0.576702 7 6 0 -1.869079 0.450333 -0.165147 8 1 0 -1.882994 1.527144 -0.155463 9 6 0 -2.963123 -0.218742 0.131074 10 1 0 -2.986046 -1.293179 0.134364 11 1 0 -3.881287 0.277760 0.381152 12 6 0 1.870847 -0.447847 0.184326 13 1 0 1.887790 -1.524462 0.221960 14 1 0 2.981523 1.282168 -0.207232 15 1 0 3.867420 -0.295653 -0.422489 16 6 0 2.955371 0.208824 -0.167270 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9778115 1.3623038 1.3448886 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 213.0842912741 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001419 -0.000062 0.000004 Ang= -0.16 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692514479 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 0.000622446 0.000069541 -0.000129680 2 6 0.000072334 -0.000221875 -0.000163687 3 1 0.000234816 -0.000110053 0.000045776 4 1 -0.000086221 0.000009679 -0.000075749 5 1 -0.000022421 -0.000012163 0.000098179 6 1 -0.000089273 0.000025102 -0.000021861 7 6 -0.000292334 -0.000118599 0.000034527 8 1 -0.000035582 -0.000004005 0.000194858 9 6 0.000040893 0.000084153 -0.000233153 10 1 0.000029513 -0.000088545 0.000122715 11 1 0.000020873 0.000002382 -0.000037678 12 6 -0.001113702 -0.000113482 -0.000220119 13 1 0.000167517 0.000220118 0.000445363 14 1 0.000216487 -0.000345516 0.000503656 15 1 -0.000401407 0.000028603 -0.000214396 16 6 0.000636063 0.000574660 -0.000348751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113702 RMS 0.000284379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620517 RMS 0.000193755 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 2 3 4 5 6 DE= -1.01D-04 DEPred=-9.89D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 9.3030D-01 1.9386D-01 Trust test= 1.02D+00 RLast= 6.46D-02 DXMaxT set to 5.53D-01 ITU= 1 0 0 1 1 0 Eigenvalues --- 0.00208 0.00306 0.00354 0.00884 0.01637 Eigenvalues --- 0.02132 0.03159 0.03277 0.04069 0.04224 Eigenvalues --- 0.04621 0.05426 0.05471 0.08633 0.09054 Eigenvalues --- 0.12649 0.12672 0.15300 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16030 0.20937 0.21992 Eigenvalues --- 0.22044 0.22781 0.26182 0.27772 0.28760 Eigenvalues --- 0.30952 0.34622 0.35127 0.35188 0.35193 Eigenvalues --- 0.36138 0.36384 0.36815 0.36916 0.37256 Eigenvalues --- 0.59009 0.63083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.42464567D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90006 0.01970 0.02989 0.05035 Iteration 1 RMS(Cart)= 0.01145306 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00008134 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93494 -0.00006 -0.00106 0.00214 0.00108 2.93603 R2 2.05177 -0.00007 0.00013 -0.00054 -0.00040 2.05136 R3 2.04970 0.00001 0.00013 -0.00032 -0.00019 2.04951 R4 2.85163 -0.00002 0.00006 0.00005 0.00011 2.85173 R5 2.05150 -0.00002 0.00014 -0.00035 -0.00021 2.05129 R6 2.05006 -0.00008 0.00004 -0.00056 -0.00052 2.04955 R7 2.84947 0.00057 0.00054 0.00201 0.00255 2.85202 R8 2.03513 -0.00001 0.00006 -0.00017 -0.00011 2.03502 R9 2.48723 -0.00001 -0.00004 0.00014 0.00010 2.48732 R10 2.03086 -0.00004 -0.00003 -0.00008 -0.00011 2.03075 R11 2.02834 0.00001 0.00002 0.00001 0.00003 2.02837 R12 2.03600 -0.00027 -0.00015 -0.00065 -0.00079 2.03521 R13 2.48629 0.00039 -0.00010 0.00284 0.00274 2.48903 R14 2.03033 0.00026 -0.00042 0.00092 0.00050 2.03083 R15 2.02780 0.00025 -0.00038 0.00087 0.00049 2.02829 A1 1.89020 -0.00001 0.00050 -0.00052 -0.00002 1.89018 A2 1.90992 -0.00005 0.00015 -0.00130 -0.00114 1.90877 A3 1.94369 0.00017 0.00060 0.00077 0.00137 1.94505 A4 1.88077 -0.00003 -0.00056 -0.00005 -0.00061 1.88016 A5 1.91837 0.00000 -0.00038 0.00147 0.00110 1.91947 A6 1.91959 -0.00008 -0.00035 -0.00041 -0.00075 1.91884 A7 1.89128 -0.00013 0.00030 -0.00072 -0.00042 1.89085 A8 1.90962 -0.00004 0.00018 -0.00179 -0.00162 1.90800 A9 1.94099 0.00024 0.00097 0.00037 0.00134 1.94232 A10 1.88145 -0.00003 -0.00059 -0.00056 -0.00114 1.88031 A11 1.91768 0.00012 -0.00006 0.00322 0.00317 1.92085 A12 1.92161 -0.00017 -0.00084 -0.00056 -0.00140 1.92021 A13 2.01626 -0.00014 -0.00018 -0.00065 -0.00083 2.01543 A14 2.17760 0.00025 0.00037 0.00087 0.00124 2.17883 A15 2.08923 -0.00011 -0.00018 -0.00027 -0.00045 2.08877 A16 2.12545 0.00012 0.00024 0.00036 0.00059 2.12604 A17 2.12744 -0.00007 -0.00017 -0.00011 -0.00028 2.12715 A18 2.03030 -0.00005 -0.00007 -0.00024 -0.00031 2.02999 A19 2.01227 0.00056 0.00047 0.00278 0.00326 2.01553 A20 2.18200 -0.00062 -0.00054 -0.00206 -0.00259 2.17941 A21 2.08876 0.00006 0.00005 -0.00069 -0.00063 2.08813 A22 2.12777 -0.00019 -0.00021 -0.00109 -0.00130 2.12647 A23 2.12884 -0.00026 -0.00035 -0.00102 -0.00137 2.12747 A24 2.02654 0.00045 0.00052 0.00218 0.00270 2.02924 D1 3.13918 -0.00005 0.00006 -0.00022 -0.00015 3.13903 D2 1.09211 0.00007 0.00050 0.00185 0.00235 1.09446 D3 -1.03448 0.00015 0.00080 0.00353 0.00433 -1.03015 D4 -1.09820 -0.00012 -0.00024 -0.00129 -0.00153 -1.09972 D5 3.13792 0.00000 0.00020 0.00078 0.00098 3.13890 D6 1.01133 0.00009 0.00050 0.00246 0.00296 1.01429 D7 1.02783 -0.00015 -0.00018 -0.00217 -0.00235 1.02548 D8 -1.01924 -0.00002 0.00026 -0.00010 0.00016 -1.01909 D9 3.13735 0.00006 0.00056 0.00157 0.00213 3.13948 D10 1.08717 0.00011 -0.00630 0.02747 0.02117 1.10835 D11 -2.03915 0.00011 -0.00703 0.03130 0.02428 -2.01487 D12 -1.00761 0.00002 -0.00707 0.02666 0.01959 -0.98802 D13 2.14925 0.00002 -0.00780 0.03049 0.02269 2.17194 D14 -3.07561 0.00010 -0.00595 0.02607 0.02013 -3.05548 D15 0.08125 0.00010 -0.00668 0.02990 0.02323 0.10448 D16 -1.13371 0.00001 0.00564 -0.00709 -0.00146 -1.13517 D17 1.98907 -0.00002 0.00637 -0.00519 0.00118 1.99025 D18 0.96022 0.00008 0.00661 -0.00565 0.00096 0.96119 D19 -2.20018 0.00005 0.00735 -0.00375 0.00360 -2.19658 D20 3.02987 0.00001 0.00535 -0.00469 0.00065 3.03052 D21 -0.13053 -0.00002 0.00608 -0.00279 0.00329 -0.12725 D22 -0.01284 -0.00011 0.00077 -0.00624 -0.00548 -0.01832 D23 3.13027 -0.00004 0.00077 -0.00539 -0.00462 3.12565 D24 -3.13857 -0.00011 0.00001 -0.00226 -0.00225 -3.14082 D25 0.00454 -0.00003 0.00001 -0.00141 -0.00140 0.00314 D26 0.03057 -0.00042 -0.00205 -0.01827 -0.02032 0.01025 D27 -3.12048 -0.00011 -0.00147 -0.00947 -0.01094 -3.13142 D28 -3.13060 -0.00044 -0.00128 -0.01626 -0.01754 3.13505 D29 0.00154 -0.00013 -0.00070 -0.00746 -0.00817 -0.00662 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.042777 0.001800 NO RMS Displacement 0.011458 0.001200 NO Predicted change in Energy=-2.136387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026395 -0.326946 1.103563 2 6 0 0.464195 0.630644 -0.038923 3 1 0 0.327387 0.117675 -0.985733 4 1 0 0.165920 0.185688 2.050203 5 1 0 -1.030120 -0.549541 1.001180 6 1 0 1.520152 0.854927 0.065730 7 6 0 0.825918 -1.606714 1.087533 8 1 0 1.881936 -1.495417 1.266764 9 6 0 0.326734 -2.802302 0.855460 10 1 0 -0.721332 -2.952701 0.671710 11 1 0 0.943095 -3.680947 0.841344 12 6 0 -0.339516 1.907948 -0.021421 13 1 0 -1.390921 1.796656 -0.226504 14 1 0 1.192703 3.253292 0.453456 15 1 0 -0.467842 3.979758 0.246775 16 6 0 0.150641 3.102587 0.238264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553680 0.000000 3 H 2.157184 1.085497 0.000000 4 H 1.085535 2.156711 3.040988 0.000000 5 H 1.084553 2.169706 2.497163 1.752576 0.000000 6 H 2.169154 1.084574 1.752657 2.493984 3.058019 7 C 1.509072 2.530912 2.742350 2.138933 2.137744 8 H 2.198861 2.869659 3.176858 2.526777 3.073319 9 C 2.505823 3.550202 3.451993 3.222011 2.633860 10 H 2.764088 3.840681 3.643368 3.540754 2.445215 11 H 3.486892 4.426514 4.259910 4.125070 3.704703 12 C 2.528682 1.509226 2.140032 2.741035 2.749891 13 H 2.878811 2.199142 2.519522 3.194115 2.672457 14 H 3.821128 2.766125 3.556984 3.607504 4.438748 15 H 4.418830 3.488106 4.131241 4.248409 4.625995 16 C 3.539192 2.507121 3.230961 3.433899 3.913346 6 7 8 9 10 6 H 0.000000 7 C 2.754218 0.000000 8 H 2.664110 1.076887 0.000000 9 C 3.927244 1.316235 2.072626 0.000000 10 H 4.459763 2.092503 3.042165 1.074628 0.000000 11 H 4.637749 2.092076 2.416391 1.073367 1.824674 12 C 2.138881 3.865342 4.263468 4.837279 4.924645 13 H 3.073532 4.268957 4.876391 5.027067 4.879706 14 H 2.451471 4.914901 4.866904 6.130395 6.498116 15 H 3.708027 5.795633 6.044781 6.855523 6.950094 16 C 2.637670 4.832678 5.019645 5.939668 6.133084 11 12 13 14 15 11 H 0.000000 12 C 5.798724 0.000000 13 H 6.049137 1.076986 0.000000 14 H 6.949563 2.093598 3.042901 0.000000 15 H 7.812212 2.093034 2.417023 1.824248 0.000000 16 C 6.856239 1.317138 2.073133 1.074668 1.073323 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542904 -0.167577 -0.521904 2 6 0 0.546014 0.171690 0.533121 3 1 0 0.211655 -0.194246 1.498832 4 1 0 -0.209097 0.200940 -1.486868 5 1 0 -0.647028 -1.244454 -0.597725 6 1 0 0.651471 1.248636 0.606386 7 6 0 -1.870614 0.453937 -0.163846 8 1 0 -1.888444 1.530537 -0.146507 9 6 0 -2.960072 -0.220819 0.136590 10 1 0 -2.980621 -1.295235 0.130864 11 1 0 -3.877340 0.271165 0.398673 12 6 0 1.871448 -0.453948 0.173171 13 1 0 1.893135 -1.530681 0.181807 14 1 0 2.972437 1.291063 -0.181666 15 1 0 3.873181 -0.278409 -0.412528 16 6 0 2.956237 0.216832 -0.155676 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9122680 1.3623790 1.3452168 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 213.0275539754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010454 0.000066 -0.000210 Ang= -1.20 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525902 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000024686 0.000019690 -0.000197013 2 6 -0.000047008 -0.000251826 0.000857674 3 1 -0.000085658 0.000186429 -0.000054582 4 1 0.000011281 -0.000005028 0.000023686 5 1 -0.000164705 -0.000023225 0.000077215 6 1 0.000113327 0.000153968 -0.000075393 7 6 0.000037893 0.000135089 -0.000212809 8 1 0.000051547 -0.000043973 0.000087375 9 6 -0.000002986 0.000171335 -0.000071169 10 1 -0.000018322 -0.000017679 0.000007433 11 1 0.000010124 0.000007260 0.000058583 12 6 0.000416189 0.001046827 -0.000231659 13 1 0.000071704 0.000036014 -0.000143674 14 1 0.000088636 -0.000038391 -0.000400115 15 1 -0.000156233 -0.000085379 0.000182936 16 6 -0.000301102 -0.001291111 0.000091514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291111 RMS 0.000303761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445274 RMS 0.000219045 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 2 3 4 5 6 7 DE= -1.14D-05 DEPred=-2.14D-05 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 9.3030D-01 1.8958D-01 Trust test= 5.35D-01 RLast= 6.32D-02 DXMaxT set to 5.53D-01 ITU= 1 1 0 0 1 1 0 Eigenvalues --- 0.00202 0.00252 0.00306 0.00895 0.01709 Eigenvalues --- 0.03012 0.03182 0.03352 0.04190 0.04345 Eigenvalues --- 0.04580 0.05391 0.05465 0.08853 0.09146 Eigenvalues --- 0.12633 0.12679 0.14630 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16056 0.20322 0.21993 Eigenvalues --- 0.22386 0.22781 0.26183 0.27827 0.28893 Eigenvalues --- 0.30963 0.34601 0.35116 0.35180 0.35196 Eigenvalues --- 0.36348 0.36487 0.36818 0.36920 0.37407 Eigenvalues --- 0.62482 0.71593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.72414231D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69882 0.40879 -0.06102 -0.04546 -0.00113 Iteration 1 RMS(Cart)= 0.00867749 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00004926 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93603 -0.00029 0.00016 -0.00021 -0.00005 2.93598 R2 2.05136 0.00002 0.00005 -0.00016 -0.00011 2.05125 R3 2.04951 0.00016 -0.00003 0.00023 0.00020 2.04971 R4 2.85173 -0.00017 0.00003 -0.00039 -0.00036 2.85137 R5 2.05129 -0.00003 0.00000 -0.00015 -0.00015 2.05114 R6 2.04955 0.00013 0.00006 0.00007 0.00012 2.04967 R7 2.85202 -0.00035 -0.00054 0.00026 -0.00028 2.85174 R8 2.03502 0.00006 0.00000 0.00006 0.00006 2.03508 R9 2.48732 -0.00014 0.00001 -0.00012 -0.00011 2.48722 R10 2.03075 0.00002 0.00003 -0.00002 0.00001 2.03076 R11 2.02837 0.00000 -0.00001 0.00001 0.00000 2.02837 R12 2.03521 -0.00005 0.00021 -0.00043 -0.00022 2.03499 R13 2.48903 -0.00145 -0.00015 -0.00128 -0.00143 2.48760 R14 2.03083 0.00000 -0.00020 0.00074 0.00054 2.03137 R15 2.02829 0.00002 -0.00020 0.00076 0.00056 2.02885 A1 1.89018 0.00011 -0.00015 0.00024 0.00010 1.89027 A2 1.90877 0.00012 0.00012 0.00005 0.00017 1.90895 A3 1.94505 -0.00033 -0.00021 -0.00067 -0.00088 1.94417 A4 1.88016 -0.00007 0.00025 -0.00030 -0.00005 1.88011 A5 1.91947 0.00007 -0.00018 0.00056 0.00038 1.91985 A6 1.91884 0.00011 0.00018 0.00012 0.00030 1.91914 A7 1.89085 0.00003 -0.00001 -0.00006 -0.00007 1.89079 A8 1.90800 0.00010 0.00020 0.00052 0.00072 1.90872 A9 1.94232 0.00017 -0.00030 0.00077 0.00047 1.94279 A10 1.88031 0.00002 0.00034 -0.00043 -0.00010 1.88021 A11 1.92085 -0.00020 -0.00073 0.00016 -0.00057 1.92027 A12 1.92021 -0.00013 0.00053 -0.00099 -0.00046 1.91975 A13 2.01543 0.00009 0.00018 -0.00001 0.00017 2.01560 A14 2.17883 -0.00010 -0.00030 0.00022 -0.00009 2.17875 A15 2.08877 0.00001 0.00013 -0.00020 -0.00007 2.08870 A16 2.12604 0.00003 -0.00021 0.00043 0.00022 2.12626 A17 2.12715 -0.00004 0.00013 -0.00032 -0.00019 2.12696 A18 2.02999 0.00001 0.00008 -0.00011 -0.00004 2.02995 A19 2.01553 0.00017 -0.00087 0.00190 0.00101 2.01654 A20 2.17941 -0.00032 0.00083 -0.00221 -0.00140 2.17801 A21 2.08813 0.00015 0.00006 0.00029 0.00033 2.08846 A22 2.12647 -0.00004 0.00036 -0.00071 -0.00037 2.12610 A23 2.12747 -0.00011 0.00050 -0.00120 -0.00072 2.12675 A24 2.02924 0.00015 -0.00080 0.00190 0.00108 2.03032 D1 3.13903 0.00004 -0.00016 0.00111 0.00095 3.13998 D2 1.09446 -0.00005 -0.00066 0.00137 0.00070 1.09516 D3 -1.03015 -0.00008 -0.00126 0.00175 0.00049 -1.02966 D4 -1.09972 0.00009 0.00013 0.00091 0.00104 -1.09868 D5 3.13890 -0.00001 -0.00038 0.00117 0.00079 3.13969 D6 1.01429 -0.00003 -0.00098 0.00155 0.00058 1.01486 D7 1.02548 0.00009 0.00030 0.00067 0.00097 1.02644 D8 -1.01909 -0.00001 -0.00021 0.00092 0.00072 -1.01837 D9 3.13948 -0.00003 -0.00081 0.00131 0.00050 3.13999 D10 1.10835 0.00004 -0.00357 0.01533 0.01176 1.12011 D11 -2.01487 0.00000 -0.00346 0.01457 0.01110 -2.00377 D12 -0.98802 0.00007 -0.00313 0.01509 0.01196 -0.97606 D13 2.17194 0.00003 -0.00302 0.01432 0.01130 2.18325 D14 -3.05548 0.00004 -0.00343 0.01504 0.01160 -3.04388 D15 0.10448 0.00001 -0.00333 0.01427 0.01095 0.11543 D16 -1.13517 0.00011 -0.00051 0.01003 0.00952 -1.12565 D17 1.99025 0.00005 -0.00224 0.00796 0.00572 1.99597 D18 0.96119 0.00013 -0.00120 0.01056 0.00936 0.97055 D19 -2.19658 0.00007 -0.00293 0.00849 0.00556 -2.19102 D20 3.03052 -0.00004 -0.00092 0.00953 0.00861 3.03913 D21 -0.12725 -0.00011 -0.00265 0.00746 0.00481 -0.12244 D22 -0.01832 0.00001 0.00085 -0.00199 -0.00114 -0.01945 D23 3.12565 0.00007 0.00011 0.00041 0.00052 3.12616 D24 -3.14082 -0.00003 0.00096 -0.00279 -0.00182 3.14054 D25 0.00314 0.00003 0.00022 -0.00039 -0.00017 0.00297 D26 0.01025 0.00038 0.00847 0.00368 0.01215 0.02240 D27 -3.13142 0.00022 0.00563 0.00078 0.00641 -3.12501 D28 3.13505 0.00031 0.00668 0.00153 0.00821 -3.13993 D29 -0.00662 0.00015 0.00383 -0.00136 0.00247 -0.00415 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.039680 0.001800 NO RMS Displacement 0.008681 0.001200 NO Predicted change in Energy=-9.096163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024598 -0.327002 1.107663 2 6 0 0.462667 0.629820 -0.035324 3 1 0 0.325482 0.116438 -0.981764 4 1 0 0.163530 0.186262 2.053981 5 1 0 -1.031894 -0.550137 1.005063 6 1 0 1.518715 0.854341 0.068591 7 6 0 0.825029 -1.605979 1.091910 8 1 0 1.879164 -1.495277 1.282422 9 6 0 0.328828 -2.800443 0.848258 10 1 0 -0.717489 -2.950744 0.654693 11 1 0 0.945921 -3.678592 0.835457 12 6 0 -0.340461 1.907333 -0.019284 13 1 0 -1.393467 1.796235 -0.215451 14 1 0 1.198197 3.252277 0.432458 15 1 0 -0.466118 3.978675 0.247207 16 6 0 0.152642 3.101401 0.233522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553652 0.000000 3 H 2.157053 1.085417 0.000000 4 H 1.085477 2.156715 3.040864 0.000000 5 H 1.084661 2.169888 2.496852 1.752584 0.000000 6 H 2.169707 1.084640 1.752585 2.494920 3.058618 7 C 1.508881 2.529973 2.741604 2.138992 2.137874 8 H 2.198823 2.873840 3.184037 2.523148 3.073186 9 C 2.505546 3.544762 3.443427 3.225136 2.634394 10 H 2.764036 3.832667 3.629516 3.546126 2.446329 11 H 3.486559 4.422015 4.253175 4.127231 3.705098 12 C 2.528939 1.509076 2.139428 2.741263 2.750732 13 H 2.875704 2.199591 2.522645 3.188507 2.669429 14 H 3.826810 2.763531 3.548964 3.619436 4.445169 15 H 4.418149 3.486731 4.129633 4.247738 4.626508 16 C 3.540405 2.505415 3.227506 3.436892 3.915626 6 7 8 9 10 6 H 0.000000 7 C 2.753463 0.000000 8 H 2.669085 1.076917 0.000000 9 C 3.921882 1.316179 2.072559 0.000000 10 H 4.452280 2.092586 3.042209 1.074633 0.000000 11 H 4.632889 2.091915 2.416109 1.073366 1.824657 12 C 2.138469 3.864775 4.266020 4.833605 4.919076 13 H 3.073865 4.266846 4.877272 5.022671 4.873182 14 H 2.446472 4.916989 4.870875 6.128957 6.495899 15 H 3.705796 5.793871 6.044515 6.851981 6.945939 16 C 2.634888 4.832014 5.021008 5.936389 6.128864 11 12 13 14 15 11 H 0.000000 12 C 5.795509 0.000000 13 H 6.045732 1.076868 0.000000 14 H 6.947158 2.092943 3.042460 0.000000 15 H 7.808561 2.092191 2.416003 1.825354 0.000000 16 C 6.852732 1.316381 2.072556 1.074953 1.073620 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543403 -0.167872 -0.526206 2 6 0 0.544760 0.170147 0.529956 3 1 0 0.209958 -0.197442 1.494796 4 1 0 -0.208858 0.201386 -1.490565 5 1 0 -0.647950 -1.244736 -0.603165 6 1 0 0.650492 1.246986 0.605352 7 6 0 -1.870519 0.454116 -0.167577 8 1 0 -1.890696 1.530817 -0.160036 9 6 0 -2.957199 -0.220151 0.143578 10 1 0 -2.976120 -1.294615 0.146276 11 1 0 -3.874308 0.272438 0.405078 12 6 0 1.870640 -0.454599 0.170727 13 1 0 1.891260 -1.531268 0.168950 14 1 0 2.974370 1.293009 -0.157997 15 1 0 3.871959 -0.275914 -0.412417 16 6 0 2.955703 0.218249 -0.149857 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8937458 1.3635387 1.3463935 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 213.0689834889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000525 0.000006 -0.000024 Ang= -0.06 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534077 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 -0.000058423 0.000163853 -0.000265257 2 6 -0.000127036 -0.000229717 0.000289474 3 1 -0.000039203 0.000012075 -0.000081309 4 1 0.000014851 -0.000020785 0.000059936 5 1 -0.000078914 -0.000008387 0.000026061 6 1 0.000065173 0.000078038 -0.000036544 7 6 0.000088427 0.000084054 -0.000028896 8 1 0.000032533 -0.000024951 -0.000015541 9 6 -0.000020285 0.000064274 0.000049185 10 1 -0.000010255 0.000007934 -0.000040965 11 1 0.000008008 -0.000000116 0.000002470 12 6 0.000236647 0.000189575 0.000213758 13 1 -0.000022588 -0.000065661 -0.000012759 14 1 -0.000246863 -0.000019292 0.000061553 15 1 0.000132453 -0.000138055 0.000033944 16 6 0.000025475 -0.000092839 -0.000255110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289474 RMS 0.000114642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313662 RMS 0.000082015 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 2 3 4 5 6 7 8 DE= -8.17D-06 DEPred=-9.10D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 9.3030D-01 1.1261D-01 Trust test= 8.99D-01 RLast= 3.75D-02 DXMaxT set to 5.53D-01 ITU= 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00206 0.00231 0.00308 0.00960 0.01714 Eigenvalues --- 0.03172 0.03259 0.03436 0.04234 0.04338 Eigenvalues --- 0.04862 0.05402 0.05480 0.08728 0.09095 Eigenvalues --- 0.12603 0.12691 0.15368 0.15993 0.15998 Eigenvalues --- 0.16000 0.16026 0.16047 0.20503 0.21988 Eigenvalues --- 0.22297 0.22798 0.26188 0.27974 0.30161 Eigenvalues --- 0.31040 0.34897 0.35170 0.35182 0.35320 Eigenvalues --- 0.36376 0.36723 0.36909 0.36920 0.37361 Eigenvalues --- 0.62280 0.67087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.46716971D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95787 0.02560 -0.02480 0.03282 0.00850 Iteration 1 RMS(Cart)= 0.00319108 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93598 -0.00031 -0.00013 -0.00079 -0.00091 2.93506 R2 2.05125 0.00004 0.00003 0.00005 0.00009 2.05134 R3 2.04971 0.00008 0.00002 0.00019 0.00020 2.04992 R4 2.85137 -0.00006 -0.00002 -0.00016 -0.00018 2.85119 R5 2.05114 0.00007 0.00002 0.00013 0.00015 2.05129 R6 2.04967 0.00008 0.00004 0.00015 0.00019 2.04986 R7 2.85174 -0.00017 -0.00018 -0.00023 -0.00041 2.85133 R8 2.03508 0.00003 0.00001 0.00005 0.00006 2.03514 R9 2.48722 -0.00006 -0.00001 -0.00007 -0.00008 2.48714 R10 2.03076 0.00002 0.00001 0.00003 0.00003 2.03080 R11 2.02837 0.00000 0.00000 0.00002 0.00001 2.02838 R12 2.03499 0.00003 0.00005 -0.00001 0.00004 2.03502 R13 2.48760 -0.00029 -0.00028 0.00003 -0.00025 2.48735 R14 2.03137 -0.00023 0.00000 -0.00059 -0.00059 2.03078 R15 2.02885 -0.00019 0.00000 -0.00043 -0.00043 2.02842 A1 1.89027 0.00009 0.00002 0.00037 0.00039 1.89066 A2 1.90895 0.00006 0.00009 0.00029 0.00038 1.90933 A3 1.94417 -0.00019 -0.00012 -0.00067 -0.00078 1.94339 A4 1.88011 -0.00004 0.00003 -0.00007 -0.00004 1.88007 A5 1.91985 0.00001 -0.00006 -0.00023 -0.00030 1.91955 A6 1.91914 0.00007 0.00005 0.00033 0.00038 1.91952 A7 1.89079 0.00002 0.00004 0.00006 0.00010 1.89089 A8 1.90872 0.00007 0.00010 0.00058 0.00069 1.90941 A9 1.94279 0.00001 -0.00015 0.00041 0.00026 1.94305 A10 1.88021 0.00000 0.00008 -0.00015 -0.00007 1.88014 A11 1.92027 -0.00003 -0.00014 -0.00038 -0.00052 1.91976 A12 1.91975 -0.00005 0.00007 -0.00053 -0.00046 1.91929 A13 2.01560 0.00008 0.00005 0.00029 0.00034 2.01594 A14 2.17875 -0.00010 -0.00008 -0.00026 -0.00034 2.17841 A15 2.08870 0.00002 0.00003 -0.00004 -0.00001 2.08869 A16 2.12626 0.00000 -0.00003 0.00006 0.00003 2.12629 A17 2.12696 -0.00001 0.00001 -0.00006 -0.00005 2.12691 A18 2.02995 0.00001 0.00002 0.00000 0.00002 2.02998 A19 2.01654 -0.00008 -0.00020 -0.00008 -0.00028 2.01626 A20 2.17801 0.00003 0.00014 -0.00017 -0.00003 2.17797 A21 2.08846 0.00005 0.00005 0.00033 0.00038 2.08884 A22 2.12610 0.00001 0.00008 -0.00005 0.00003 2.12613 A23 2.12675 0.00003 0.00005 0.00004 0.00010 2.12685 A24 2.03032 -0.00004 -0.00015 0.00003 -0.00011 2.03021 D1 3.13998 0.00000 0.00004 0.00127 0.00131 3.14129 D2 1.09516 -0.00005 -0.00013 0.00109 0.00096 1.09612 D3 -1.02966 -0.00003 -0.00019 0.00109 0.00090 -1.02877 D4 -1.09868 0.00004 0.00014 0.00155 0.00169 -1.09699 D5 3.13969 0.00000 -0.00004 0.00137 0.00134 3.14103 D6 1.01486 0.00001 -0.00010 0.00137 0.00128 1.01614 D7 1.02644 0.00005 0.00018 0.00173 0.00191 1.02835 D8 -1.01837 0.00000 0.00001 0.00155 0.00156 -1.01681 D9 3.13999 0.00002 -0.00005 0.00155 0.00150 3.14149 D10 1.12011 0.00000 -0.00151 0.00384 0.00233 1.12244 D11 -2.00377 0.00000 -0.00191 0.00485 0.00294 -2.00083 D12 -0.97606 0.00001 -0.00141 0.00396 0.00254 -0.97352 D13 2.18325 0.00001 -0.00181 0.00497 0.00316 2.18640 D14 -3.04388 0.00000 -0.00144 0.00399 0.00255 -3.04133 D15 0.11543 0.00001 -0.00184 0.00500 0.00316 0.11859 D16 -1.12565 0.00001 -0.00014 0.00132 0.00118 -1.12447 D17 1.99597 0.00004 -0.00026 0.00583 0.00556 2.00153 D18 0.97055 0.00001 -0.00028 0.00141 0.00113 0.97168 D19 -2.19102 0.00004 -0.00040 0.00592 0.00552 -2.18550 D20 3.03913 -0.00005 -0.00022 0.00067 0.00045 3.03957 D21 -0.12244 -0.00002 -0.00034 0.00518 0.00483 -0.11760 D22 -0.01945 0.00003 0.00041 0.00002 0.00043 -0.01903 D23 3.12616 0.00000 0.00053 -0.00113 -0.00061 3.12556 D24 3.14054 0.00004 0.00000 0.00106 0.00106 -3.14158 D25 0.00297 0.00000 0.00011 -0.00009 0.00003 0.00300 D26 0.02240 -0.00011 -0.00099 -0.00363 -0.00462 0.01778 D27 -3.12501 0.00001 -0.00020 0.00041 0.00021 -3.12479 D28 -3.13993 -0.00007 -0.00112 0.00105 -0.00007 -3.14000 D29 -0.00415 0.00004 -0.00032 0.00508 0.00476 0.00061 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.011002 0.001800 NO RMS Displacement 0.003191 0.001200 NO Predicted change in Energy=-1.156950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023172 -0.327361 1.109355 2 6 0 0.461288 0.629215 -0.033165 3 1 0 0.323157 0.116356 -0.979844 4 1 0 0.161682 0.185593 2.055954 5 1 0 -1.033270 -0.551174 1.006597 6 1 0 1.517573 0.853525 0.069851 7 6 0 0.824867 -1.605432 1.093369 8 1 0 1.878533 -1.494346 1.286412 9 6 0 0.330144 -2.799697 0.845991 10 1 0 -0.715487 -2.950283 0.648871 11 1 0 0.947995 -3.677313 0.832607 12 6 0 -0.340808 1.907118 -0.016866 13 1 0 -1.394108 1.796353 -0.211746 14 1 0 1.199923 3.251582 0.427490 15 1 0 -0.463610 3.979028 0.244469 16 6 0 0.154296 3.101443 0.230057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553169 0.000000 3 H 2.156764 1.085498 0.000000 4 H 1.085522 2.156614 3.040878 0.000000 5 H 1.084769 2.169822 2.496285 1.752680 0.000000 6 H 2.169860 1.084741 1.752686 2.495832 3.058998 7 C 1.508786 2.528817 2.741256 2.138728 2.138145 8 H 2.198992 2.873913 3.185824 2.522294 3.073511 9 C 2.505202 3.542252 3.440507 3.225577 2.634492 10 H 2.763582 3.829201 3.624331 3.547257 2.446361 11 H 3.486268 4.419574 4.250569 4.127580 3.705190 12 C 2.528586 1.508860 2.138925 2.740935 2.751395 13 H 2.874744 2.199227 2.522174 3.187083 2.669353 14 H 3.828644 2.763076 3.546681 3.623551 4.447861 15 H 4.419273 3.486225 4.127733 4.250013 4.629047 16 C 3.542182 2.505083 3.225386 3.440368 3.918537 6 7 8 9 10 6 H 0.000000 7 C 2.752072 0.000000 8 H 2.668859 1.076949 0.000000 9 C 3.918980 1.316136 2.072540 0.000000 10 H 4.448682 2.092580 3.042228 1.074652 0.000000 11 H 4.629763 2.091853 2.416027 1.073374 1.824693 12 C 2.138026 3.863861 4.265438 4.832059 4.917106 13 H 3.073452 4.266066 4.876818 5.021507 4.871524 14 H 2.445298 4.916772 4.870532 6.127775 6.494685 15 H 3.704639 5.793704 6.043931 6.851495 6.945671 16 C 2.633880 4.832147 5.020971 5.935802 6.128239 11 12 13 14 15 11 H 0.000000 12 C 5.793832 0.000000 13 H 6.044597 1.076889 0.000000 14 H 6.945299 2.092579 3.042254 0.000000 15 H 7.807567 2.091934 2.416201 1.824833 0.000000 16 C 6.851610 1.316249 2.072680 1.074643 1.073392 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543920 -0.169204 -0.527759 2 6 0 0.543985 0.169311 0.527801 3 1 0 0.209879 -0.198809 1.492771 4 1 0 -0.209743 0.199282 -1.492591 5 1 0 -0.649124 -1.246161 -0.604038 6 1 0 0.649648 1.246220 0.603727 7 6 0 -1.870200 0.454230 -0.168943 8 1 0 -1.890367 1.530981 -0.164415 9 6 0 -2.956189 -0.219114 0.146410 10 1 0 -2.974873 -1.293582 0.153144 11 1 0 -3.872729 0.274281 0.408415 12 6 0 1.870083 -0.454480 0.168627 13 1 0 1.890838 -1.531165 0.165906 14 1 0 2.974365 1.293628 -0.153192 15 1 0 3.872517 -0.274106 -0.409227 16 6 0 2.956173 0.219161 -0.146219 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8997428 1.3639504 1.3467425 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 213.0939164859 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000003 0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534754 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014031 0.000094283 -0.000094401 2 6 -0.000071137 -0.000083194 0.000156301 3 1 -0.000010326 -0.000001777 -0.000031767 4 1 -0.000006991 -0.000001655 0.000024762 5 1 0.000012057 -0.000008570 0.000005169 6 1 0.000009088 -0.000010317 -0.000002531 7 6 0.000034810 -0.000012984 -0.000006525 8 1 -0.000009405 0.000000798 0.000005681 9 6 0.000004978 -0.000016896 -0.000032150 10 1 -0.000003993 0.000003159 0.000013286 11 1 -0.000005257 -0.000008130 0.000011645 12 6 0.000180793 0.000179639 -0.000277291 13 1 -0.000043942 -0.000030701 0.000130624 14 1 0.000001061 0.000018781 -0.000010446 15 1 0.000045153 0.000018003 -0.000106051 16 6 -0.000150921 -0.000140438 0.000213693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277291 RMS 0.000082155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130155 RMS 0.000032470 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 2 3 4 5 6 7 8 9 DE= -6.77D-07 DEPred=-1.16D-06 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 9.3030D-01 4.2721D-02 Trust test= 5.85D-01 RLast= 1.42D-02 DXMaxT set to 5.53D-01 ITU= 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00171 0.00218 0.00308 0.01685 0.01905 Eigenvalues --- 0.03181 0.03250 0.03647 0.04246 0.04358 Eigenvalues --- 0.05117 0.05397 0.05487 0.08353 0.09120 Eigenvalues --- 0.12612 0.12709 0.15401 0.15948 0.15998 Eigenvalues --- 0.16001 0.16012 0.16054 0.20026 0.21482 Eigenvalues --- 0.22013 0.23323 0.26192 0.27133 0.29220 Eigenvalues --- 0.31199 0.34759 0.35116 0.35187 0.35236 Eigenvalues --- 0.36387 0.36745 0.36878 0.36939 0.37540 Eigenvalues --- 0.62220 0.65224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.59075697D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64993 0.40196 -0.03469 -0.04766 0.03046 Iteration 1 RMS(Cart)= 0.00135790 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00010 0.00030 -0.00081 -0.00051 2.93455 R2 2.05134 0.00002 -0.00003 0.00009 0.00006 2.05140 R3 2.04992 -0.00001 -0.00005 0.00011 0.00005 2.04997 R4 2.85119 0.00004 0.00002 0.00000 0.00002 2.85121 R5 2.05129 0.00003 -0.00006 0.00016 0.00010 2.05140 R6 2.04986 0.00001 -0.00004 0.00012 0.00007 2.04994 R7 2.85133 0.00002 0.00003 -0.00009 -0.00006 2.85127 R8 2.03514 -0.00001 -0.00001 0.00002 0.00001 2.03515 R9 2.48714 0.00002 0.00002 -0.00002 -0.00001 2.48713 R10 2.03080 0.00000 -0.00001 0.00002 0.00001 2.03081 R11 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R12 2.03502 0.00002 -0.00001 0.00005 0.00004 2.03507 R13 2.48735 -0.00012 -0.00018 0.00003 -0.00015 2.48720 R14 2.03078 0.00000 0.00027 -0.00046 -0.00019 2.03060 R15 2.02842 -0.00001 0.00022 -0.00037 -0.00016 2.02826 A1 1.89066 0.00001 -0.00014 0.00039 0.00025 1.89091 A2 1.90933 0.00001 -0.00009 0.00024 0.00015 1.90948 A3 1.94339 -0.00001 0.00012 -0.00039 -0.00027 1.94312 A4 1.88007 -0.00001 0.00004 -0.00010 -0.00006 1.88001 A5 1.91955 0.00000 0.00014 -0.00025 -0.00011 1.91943 A6 1.91952 -0.00001 -0.00007 0.00013 0.00005 1.91957 A7 1.89089 -0.00001 -0.00004 0.00005 0.00001 1.89090 A8 1.90941 -0.00002 -0.00015 0.00037 0.00022 1.90962 A9 1.94305 0.00005 -0.00017 0.00048 0.00031 1.94336 A10 1.88014 0.00001 0.00007 -0.00017 -0.00009 1.88005 A11 1.91976 -0.00003 0.00011 -0.00044 -0.00033 1.91943 A12 1.91929 -0.00001 0.00018 -0.00031 -0.00013 1.91916 A13 2.01594 0.00000 -0.00008 0.00019 0.00011 2.01605 A14 2.17841 -0.00001 0.00007 -0.00019 -0.00012 2.17829 A15 2.08869 0.00001 0.00002 -0.00001 0.00001 2.08870 A16 2.12629 -0.00001 -0.00001 -0.00001 -0.00002 2.12627 A17 2.12691 0.00001 0.00001 0.00001 0.00002 2.12693 A18 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 A19 2.01626 -0.00005 0.00010 -0.00033 -0.00023 2.01603 A20 2.17797 0.00007 -0.00004 0.00018 0.00013 2.17811 A21 2.08884 -0.00002 -0.00009 0.00014 0.00005 2.08889 A22 2.12613 0.00001 -0.00001 0.00002 0.00002 2.12615 A23 2.12685 0.00002 -0.00007 0.00017 0.00010 2.12695 A24 2.03021 -0.00003 0.00007 -0.00019 -0.00013 2.03009 D1 3.14129 0.00000 -0.00035 0.00100 0.00064 -3.14125 D2 1.09612 0.00001 -0.00034 0.00096 0.00062 1.09675 D3 -1.02877 -0.00001 -0.00034 0.00078 0.00044 -1.02833 D4 -1.09699 0.00001 -0.00043 0.00123 0.00080 -1.09619 D5 3.14103 0.00001 -0.00041 0.00119 0.00078 -3.14138 D6 1.01614 0.00000 -0.00042 0.00102 0.00060 1.01674 D7 1.02835 0.00000 -0.00051 0.00130 0.00079 1.02914 D8 -1.01681 0.00001 -0.00049 0.00126 0.00077 -1.01604 D9 3.14149 -0.00001 -0.00050 0.00109 0.00059 -3.14111 D10 1.12244 0.00001 -0.00007 0.00117 0.00110 1.12354 D11 -2.00083 0.00000 -0.00052 0.00176 0.00124 -1.99959 D12 -0.97352 -0.00001 -0.00006 0.00110 0.00104 -0.97247 D13 2.18640 -0.00001 -0.00051 0.00169 0.00118 2.18758 D14 -3.04133 0.00001 -0.00016 0.00130 0.00115 -3.04019 D15 0.11859 0.00000 -0.00061 0.00189 0.00128 0.11987 D16 -1.12447 0.00003 0.00016 0.00338 0.00354 -1.12093 D17 2.00153 -0.00003 -0.00211 0.00217 0.00007 2.00160 D18 0.97168 0.00004 0.00008 0.00346 0.00355 0.97523 D19 -2.18550 -0.00002 -0.00219 0.00226 0.00007 -2.18543 D20 3.03957 0.00003 0.00035 0.00280 0.00316 3.04273 D21 -0.11760 -0.00004 -0.00192 0.00160 -0.00032 -0.11793 D22 -0.01903 -0.00001 -0.00012 0.00010 -0.00002 -0.01904 D23 3.12556 0.00001 0.00049 -0.00054 -0.00005 3.12551 D24 -3.14158 -0.00001 -0.00059 0.00071 0.00012 -3.14146 D25 0.00300 0.00001 0.00002 0.00007 0.00009 0.00309 D26 0.01778 0.00004 0.00136 0.00058 0.00193 0.01972 D27 -3.12479 -0.00007 0.00054 -0.00164 -0.00110 -3.12590 D28 -3.14000 -0.00002 -0.00100 -0.00068 -0.00168 3.14151 D29 0.00061 -0.00013 -0.00182 -0.00290 -0.00472 -0.00411 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006159 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-6.744321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022603 -0.327359 1.109661 2 6 0 0.460895 0.628914 -0.032677 3 1 0 0.322478 0.116119 -0.979411 4 1 0 0.160694 0.185556 2.056380 5 1 0 -1.033773 -0.551513 1.006659 6 1 0 1.517297 0.852984 0.070067 7 6 0 0.824775 -1.605146 1.093921 8 1 0 1.878186 -1.493915 1.288292 9 6 0 0.330659 -2.799358 0.845102 10 1 0 -0.714690 -2.950038 0.646529 11 1 0 0.948725 -3.676834 0.831898 12 6 0 -0.340652 1.907127 -0.016812 13 1 0 -1.394536 1.796101 -0.208487 14 1 0 1.200572 3.251453 0.425568 15 1 0 -0.462622 3.979204 0.242914 16 6 0 0.154733 3.101312 0.229798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552899 0.000000 3 H 2.156576 1.085552 0.000000 4 H 1.085554 2.156582 3.040891 0.000000 5 H 1.084797 2.169714 2.495921 1.752694 0.000000 6 H 2.169810 1.084781 1.752703 2.496251 3.059048 7 C 1.508796 2.528370 2.741124 2.138678 2.138213 8 H 2.199079 2.874035 3.186677 2.521975 3.073587 9 C 2.505129 3.541258 3.439321 3.225801 2.634498 10 H 2.763428 3.827822 3.622253 3.547665 2.446309 11 H 3.486236 4.418703 4.249650 4.127761 3.705195 12 C 2.528601 1.508826 2.138702 2.741035 2.751875 13 H 2.873130 2.199058 2.522855 3.184684 2.667962 14 H 3.829294 2.763118 3.546172 3.624999 4.448878 15 H 4.419635 3.486154 4.127212 4.250758 4.630002 16 C 3.542232 2.505071 3.225167 3.440649 3.919081 6 7 8 9 10 6 H 0.000000 7 C 2.751411 0.000000 8 H 2.668753 1.076952 0.000000 9 C 3.917702 1.316133 2.072544 0.000000 10 H 4.447139 2.092569 3.042229 1.074658 0.000000 11 H 4.628489 2.091868 2.416057 1.073380 1.824704 12 C 2.137929 3.863677 4.265398 4.831620 4.916500 13 H 3.073407 4.264983 4.875987 5.020417 4.870223 14 H 2.445271 4.916754 4.870521 6.127404 6.494270 15 H 3.704484 5.793665 6.043775 6.851338 6.945562 16 C 2.633833 4.831812 5.020638 5.935273 6.127675 11 12 13 14 15 11 H 0.000000 12 C 5.793394 0.000000 13 H 6.043698 1.076911 0.000000 14 H 6.944761 2.092435 3.042147 0.000000 15 H 7.807286 2.091850 2.416230 1.824608 0.000000 16 C 6.851001 1.316170 2.072657 1.074545 1.073309 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543921 -0.169703 -0.528156 2 6 0 0.543616 0.168950 0.527339 3 1 0 0.209580 -0.199464 1.492282 4 1 0 -0.209734 0.198405 -1.493165 5 1 0 -0.649435 -1.246678 -0.604158 6 1 0 0.649087 1.245894 0.603609 7 6 0 -1.870009 0.454284 -0.169550 8 1 0 -1.890220 1.531042 -0.166362 9 6 0 -2.955780 -0.218716 0.147272 10 1 0 -2.974351 -1.293183 0.155465 11 1 0 -3.872233 0.274942 0.409110 12 6 0 1.870043 -0.454352 0.168673 13 1 0 1.890053 -1.531061 0.162749 14 1 0 2.974498 1.293858 -0.151053 15 1 0 3.872846 -0.273444 -0.407425 16 6 0 2.956037 0.219485 -0.145754 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8990121 1.3641690 1.3469655 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 213.1043339380 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000007 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692535178 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 0.000014019 0.000047140 0.000006296 2 6 -0.000008014 0.000015189 -0.000031622 3 1 0.000010137 -0.000011324 0.000000069 4 1 -0.000009562 0.000003404 0.000000001 5 1 0.000033614 -0.000007979 -0.000002497 6 1 -0.000011921 -0.000031455 0.000002715 7 6 0.000007957 -0.000044693 -0.000001643 8 1 -0.000018317 0.000010273 0.000007548 9 6 0.000008254 -0.000030805 -0.000032475 10 1 -0.000000032 0.000001052 0.000019946 11 1 -0.000007153 -0.000004207 0.000007908 12 6 0.000018229 0.000036719 0.000112442 13 1 -0.000008978 0.000011055 -0.000044179 14 1 0.000074028 0.000018978 0.000024200 15 1 -0.000025806 0.000044213 0.000023957 16 6 -0.000076455 -0.000057561 -0.000092665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112442 RMS 0.000033983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079111 RMS 0.000021670 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 2 3 4 5 6 7 8 9 10 DE= -4.25D-07 DEPred=-6.74D-07 R= 6.29D-01 Trust test= 6.29D-01 RLast= 8.86D-03 DXMaxT set to 5.53D-01 ITU= 0 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00195 0.00219 0.00307 0.01726 0.02405 Eigenvalues --- 0.03181 0.03326 0.03595 0.04264 0.04367 Eigenvalues --- 0.05179 0.05372 0.05487 0.08446 0.09199 Eigenvalues --- 0.12691 0.12709 0.15263 0.15985 0.15998 Eigenvalues --- 0.16000 0.16039 0.16107 0.20201 0.20980 Eigenvalues --- 0.22020 0.23458 0.26213 0.26487 0.29861 Eigenvalues --- 0.32187 0.35062 0.35103 0.35187 0.35711 Eigenvalues --- 0.36494 0.36774 0.36920 0.36928 0.37795 Eigenvalues --- 0.61746 0.65448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.02681160D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70230 0.20490 0.05849 0.02377 0.01054 Iteration 1 RMS(Cart)= 0.00104592 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93455 0.00001 0.00023 -0.00022 0.00001 2.93456 R2 2.05140 0.00000 -0.00002 0.00003 0.00001 2.05141 R3 2.04997 -0.00003 -0.00004 -0.00003 -0.00007 2.04990 R4 2.85121 0.00005 0.00002 0.00012 0.00014 2.85135 R5 2.05140 0.00000 -0.00004 0.00005 0.00001 2.05141 R6 2.04994 -0.00002 -0.00004 0.00000 -0.00004 2.04990 R7 2.85127 0.00006 0.00004 0.00010 0.00014 2.85141 R8 2.03515 -0.00002 -0.00001 -0.00002 -0.00003 2.03511 R9 2.48713 0.00003 0.00001 0.00003 0.00004 2.48717 R10 2.03081 0.00000 -0.00001 0.00000 -0.00001 2.03080 R11 2.02839 0.00000 -0.00001 0.00000 0.00000 2.02839 R12 2.03507 0.00002 0.00000 0.00004 0.00004 2.03511 R13 2.48720 -0.00001 0.00009 -0.00019 -0.00010 2.48710 R14 2.03060 0.00008 0.00009 0.00011 0.00020 2.03079 R15 2.02826 0.00005 0.00006 0.00005 0.00011 2.02837 A1 1.89091 -0.00002 -0.00011 0.00012 0.00000 1.89091 A2 1.90948 -0.00001 -0.00007 0.00003 -0.00004 1.90943 A3 1.94312 0.00005 0.00017 0.00006 0.00022 1.94335 A4 1.88001 0.00001 0.00003 -0.00006 -0.00003 1.87998 A5 1.91943 0.00000 0.00004 0.00001 0.00005 1.91948 A6 1.91957 -0.00003 -0.00005 -0.00016 -0.00021 1.91936 A7 1.89090 0.00000 -0.00001 -0.00001 -0.00002 1.89088 A8 1.90962 -0.00002 -0.00014 -0.00003 -0.00017 1.90945 A9 1.94336 0.00001 -0.00015 0.00020 0.00005 1.94342 A10 1.88005 0.00000 0.00005 -0.00011 -0.00006 1.87999 A11 1.91943 0.00000 0.00013 -0.00011 0.00002 1.91945 A12 1.91916 0.00002 0.00011 0.00006 0.00017 1.91933 A13 2.01605 -0.00002 -0.00006 -0.00004 -0.00010 2.01595 A14 2.17829 0.00002 0.00006 0.00002 0.00008 2.17836 A15 2.08870 0.00000 0.00001 0.00003 0.00003 2.08873 A16 2.12627 -0.00001 -0.00001 -0.00004 -0.00005 2.12622 A17 2.12693 0.00001 0.00001 0.00005 0.00005 2.12699 A18 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A19 2.01603 -0.00002 0.00003 -0.00010 -0.00008 2.01595 A20 2.17811 0.00005 0.00004 0.00018 0.00022 2.17833 A21 2.08889 -0.00003 -0.00005 -0.00007 -0.00013 2.08876 A22 2.12615 0.00001 0.00002 0.00003 0.00005 2.12619 A23 2.12695 0.00001 0.00000 0.00005 0.00005 2.12699 A24 2.03009 -0.00001 -0.00002 -0.00007 -0.00009 2.02999 D1 -3.14125 0.00000 -0.00034 0.00008 -0.00026 -3.14152 D2 1.09675 0.00002 -0.00032 0.00024 -0.00008 1.09667 D3 -1.02833 0.00000 -0.00028 0.00006 -0.00021 -1.02854 D4 -1.09619 -0.00001 -0.00041 0.00009 -0.00032 -1.09651 D5 -3.14138 0.00001 -0.00039 0.00026 -0.00014 -3.14151 D6 1.01674 0.00000 -0.00035 0.00007 -0.00027 1.01647 D7 1.02914 -0.00002 -0.00042 -0.00005 -0.00047 1.02868 D8 -1.01604 0.00000 -0.00040 0.00012 -0.00028 -1.01632 D9 -3.14111 -0.00001 -0.00035 -0.00006 -0.00042 -3.14153 D10 1.12354 0.00000 -0.00117 0.00008 -0.00109 1.12244 D11 -1.99959 0.00000 -0.00128 -0.00024 -0.00152 -2.00111 D12 -0.97247 -0.00001 -0.00116 -0.00011 -0.00127 -0.97375 D13 2.18758 -0.00001 -0.00127 -0.00043 -0.00170 2.18588 D14 -3.04019 0.00001 -0.00119 0.00005 -0.00114 -3.04133 D15 0.11987 0.00000 -0.00130 -0.00027 -0.00156 0.11831 D16 -1.12093 -0.00002 -0.00148 0.00025 -0.00122 -1.12215 D17 2.00160 0.00000 -0.00074 0.00050 -0.00024 2.00135 D18 0.97523 -0.00002 -0.00149 0.00029 -0.00120 0.97403 D19 -2.18543 0.00001 -0.00076 0.00054 -0.00022 -2.18565 D20 3.04273 -0.00001 -0.00128 0.00012 -0.00116 3.04157 D21 -0.11793 0.00002 -0.00055 0.00037 -0.00018 -0.11811 D22 -0.01904 -0.00001 0.00006 -0.00017 -0.00011 -0.01916 D23 3.12551 0.00001 0.00010 0.00041 0.00052 3.12602 D24 -3.14146 -0.00002 -0.00005 -0.00050 -0.00055 3.14118 D25 0.00309 0.00000 -0.00001 0.00009 0.00008 0.00317 D26 0.01972 -0.00002 -0.00035 -0.00033 -0.00068 0.01904 D27 -3.12590 0.00001 0.00020 -0.00020 0.00001 -3.12589 D28 3.14151 0.00000 0.00041 -0.00007 0.00034 -3.14134 D29 -0.00411 0.00003 0.00096 0.00006 0.00103 -0.00308 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004179 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-1.203515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023010 -0.327409 1.109176 2 6 0 0.461275 0.629204 -0.032895 3 1 0 0.323133 0.116550 -0.979754 4 1 0 0.161070 0.185249 2.056046 5 1 0 -1.033335 -0.551496 1.006100 6 1 0 1.517638 0.853241 0.070117 7 6 0 0.824908 -1.605453 1.093180 8 1 0 1.878499 -1.494282 1.286516 9 6 0 0.330278 -2.799765 0.845757 10 1 0 -0.715372 -2.950371 0.648741 11 1 0 0.948064 -3.677440 0.832755 12 6 0 -0.340526 1.907344 -0.016928 13 1 0 -1.394171 1.796233 -0.209974 14 1 0 1.199984 3.252067 0.427053 15 1 0 -0.463398 3.979332 0.243317 16 6 0 0.154289 3.101602 0.230193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552904 0.000000 3 H 2.156572 1.085559 0.000000 4 H 1.085560 2.156594 3.040899 0.000000 5 H 1.084760 2.169660 2.495978 1.752650 0.000000 6 H 2.169675 1.084761 1.752651 2.496077 3.058891 7 C 1.508871 2.528629 2.741191 2.138785 2.138101 8 H 2.199064 2.873772 3.185895 2.522411 3.073476 9 C 2.505265 3.542178 3.440558 3.225483 2.634363 10 H 2.763538 3.829162 3.624430 3.546938 2.446100 11 H 3.486380 4.419672 4.250893 4.127489 3.705067 12 C 2.528713 1.508901 2.138789 2.741247 2.751811 13 H 2.873745 2.199089 2.522504 3.185733 2.668496 14 H 3.829256 2.763449 3.546750 3.624684 4.448606 15 H 4.419765 3.486355 4.127423 4.251002 4.629802 16 C 3.542310 2.505236 3.225370 3.440771 3.918878 6 7 8 9 10 6 H 0.000000 7 C 2.751673 0.000000 8 H 2.668466 1.076936 0.000000 9 C 3.918660 1.316154 2.072570 0.000000 10 H 4.448438 2.092557 3.042223 1.074654 0.000000 11 H 4.629590 2.091918 2.416151 1.073379 1.824695 12 C 2.138102 3.863976 4.265454 4.832296 4.917420 13 H 3.073486 4.265441 4.876201 5.021105 4.871181 14 H 2.445950 4.917306 4.871025 6.128325 6.495226 15 H 3.704990 5.794120 6.044270 6.851936 6.946124 16 C 2.634288 4.832271 5.021043 5.935995 6.128447 11 12 13 14 15 11 H 0.000000 12 C 5.794156 0.000000 13 H 6.044373 1.076932 0.000000 14 H 6.945943 2.092503 3.042186 0.000000 15 H 7.808062 2.091880 2.416141 1.824696 0.000000 16 C 6.851903 1.316117 2.072550 1.074650 1.073368 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543932 -0.169723 -0.527563 2 6 0 0.543885 0.169613 0.527432 3 1 0 0.209964 -0.197953 1.492745 4 1 0 -0.210002 0.197766 -1.492904 5 1 0 -0.649384 -1.246717 -0.602851 6 1 0 0.649297 1.246607 0.602792 7 6 0 -1.870202 0.454152 -0.169120 8 1 0 -1.890303 1.530895 -0.165534 9 6 0 -2.956269 -0.218906 0.146651 10 1 0 -2.975012 -1.293372 0.153910 11 1 0 -3.872922 0.274662 0.407955 12 6 0 1.870245 -0.454160 0.169023 13 1 0 1.890362 -1.530897 0.165135 14 1 0 2.974917 1.293482 -0.153490 15 1 0 3.872970 -0.274425 -0.407823 16 6 0 2.956291 0.219017 -0.146412 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043115 1.3638718 1.3466554 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 213.0949157631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 -0.000006 0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535296 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000007834 0.000012732 -0.000003851 2 6 -0.000000749 0.000003675 -0.000004630 3 1 0.000000444 0.000003486 0.000000625 4 1 0.000001867 -0.000005200 -0.000001794 5 1 -0.000000004 -0.000002331 0.000001468 6 1 -0.000000245 -0.000000008 -0.000000842 7 6 0.000003970 -0.000014608 0.000008324 8 1 0.000000042 0.000002648 -0.000003987 9 6 -0.000002350 0.000002697 0.000014242 10 1 0.000000638 0.000001112 -0.000005678 11 1 0.000000393 0.000003042 -0.000005747 12 6 -0.000012060 -0.000045521 -0.000008556 13 1 -0.000002641 -0.000002687 -0.000000559 14 1 0.000003412 0.000005070 -0.000000456 15 1 -0.000001769 0.000005934 -0.000001686 16 6 0.000016887 0.000029962 0.000013126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045521 RMS 0.000009875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046200 RMS 0.000006384 Search for a local minimum. Step number 11 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 2 3 4 5 6 7 8 9 10 11 DE= -1.17D-07 DEPred=-1.20D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 4.42D-03 DXMaxT set to 5.53D-01 ITU= 0 0 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00213 0.00220 0.00307 0.01748 0.02405 Eigenvalues --- 0.03182 0.03516 0.03608 0.04299 0.04383 Eigenvalues --- 0.05243 0.05383 0.05499 0.08433 0.09147 Eigenvalues --- 0.12600 0.12691 0.15087 0.15984 0.15999 Eigenvalues --- 0.16001 0.16033 0.16096 0.20399 0.20935 Eigenvalues --- 0.22018 0.23381 0.26203 0.26416 0.30080 Eigenvalues --- 0.32306 0.35082 0.35090 0.35181 0.35726 Eigenvalues --- 0.36511 0.36793 0.36917 0.36955 0.37430 Eigenvalues --- 0.63229 0.68141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.15079686D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85201 0.09653 0.02581 0.01489 0.01077 Iteration 1 RMS(Cart)= 0.00014182 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93456 0.00000 0.00005 -0.00003 0.00002 2.93458 R2 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05140 R3 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R4 2.85135 0.00001 -0.00001 0.00003 0.00002 2.85137 R5 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05140 R6 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R7 2.85141 -0.00001 0.00000 -0.00002 -0.00003 2.85138 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48717 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R10 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R11 2.02839 0.00000 0.00000 0.00000 -0.00001 2.02839 R12 2.03511 0.00000 -0.00001 0.00001 0.00001 2.03511 R13 2.48710 0.00005 0.00004 0.00001 0.00005 2.48715 R14 2.03079 0.00000 -0.00001 0.00003 0.00001 2.03081 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 1.89091 0.00000 -0.00002 0.00002 0.00000 1.89091 A2 1.90943 0.00000 -0.00001 0.00004 0.00002 1.90946 A3 1.94335 0.00001 0.00001 0.00002 0.00003 1.94337 A4 1.87998 0.00000 0.00001 -0.00001 0.00000 1.87999 A5 1.91948 0.00000 0.00000 -0.00004 -0.00004 1.91945 A6 1.91936 0.00000 0.00002 -0.00003 -0.00002 1.91935 A7 1.89088 0.00000 0.00000 0.00003 0.00003 1.89091 A8 1.90945 0.00000 -0.00001 0.00002 0.00001 1.90946 A9 1.94342 -0.00001 -0.00004 -0.00001 -0.00004 1.94337 A10 1.87999 0.00000 0.00002 -0.00001 0.00000 1.87999 A11 1.91945 0.00000 0.00003 -0.00004 -0.00001 1.91944 A12 1.91933 0.00000 0.00000 0.00002 0.00002 1.91935 A13 2.01595 0.00000 0.00000 -0.00001 -0.00001 2.01594 A14 2.17836 0.00000 0.00000 -0.00002 -0.00001 2.17835 A15 2.08873 0.00000 0.00000 0.00003 0.00002 2.08876 A16 2.12622 0.00000 0.00001 -0.00001 0.00000 2.12622 A17 2.12699 0.00000 -0.00001 0.00000 0.00000 2.12698 A18 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A19 2.01595 0.00000 0.00002 -0.00003 -0.00001 2.01594 A20 2.17833 0.00000 -0.00002 0.00003 0.00001 2.17834 A21 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12619 0.00000 0.00000 0.00003 0.00003 2.12622 A23 2.12699 0.00000 -0.00001 0.00000 -0.00001 2.12699 A24 2.02999 0.00000 0.00001 -0.00003 -0.00002 2.02998 D1 -3.14152 0.00000 -0.00004 -0.00004 -0.00007 -3.14159 D2 1.09667 0.00000 -0.00005 -0.00004 -0.00010 1.09657 D3 -1.02854 0.00000 -0.00002 -0.00007 -0.00009 -1.02863 D4 -1.09651 0.00000 -0.00005 -0.00001 -0.00006 -1.09657 D5 -3.14151 0.00000 -0.00006 -0.00002 -0.00008 3.14159 D6 1.01647 0.00000 -0.00003 -0.00005 -0.00008 1.01639 D7 1.02868 0.00000 -0.00003 -0.00001 -0.00005 1.02863 D8 -1.01632 0.00000 -0.00005 -0.00002 -0.00007 -1.01639 D9 -3.14153 0.00000 -0.00001 -0.00005 -0.00007 3.14159 D10 1.12244 0.00000 -0.00008 -0.00016 -0.00024 1.12220 D11 -2.00111 0.00000 -0.00003 -0.00012 -0.00016 -2.00126 D12 -0.97375 0.00000 -0.00006 -0.00018 -0.00023 -0.97398 D13 2.18588 0.00000 -0.00001 -0.00014 -0.00015 2.18574 D14 -3.04133 0.00000 -0.00008 -0.00012 -0.00020 -3.04153 D15 0.11831 0.00000 -0.00003 -0.00009 -0.00012 0.11819 D16 -1.12215 0.00000 -0.00013 0.00003 -0.00011 -1.12226 D17 2.00135 0.00000 -0.00017 0.00004 -0.00013 2.00123 D18 0.97403 0.00000 -0.00013 0.00003 -0.00011 0.97392 D19 -2.18565 0.00000 -0.00017 0.00005 -0.00013 -2.18578 D20 3.04157 0.00000 -0.00009 0.00000 -0.00010 3.04147 D21 -0.11811 0.00000 -0.00013 0.00001 -0.00012 -0.11823 D22 -0.01916 0.00000 0.00002 0.00006 0.00007 -0.01908 D23 3.12602 -0.00001 -0.00006 -0.00008 -0.00015 3.12587 D24 3.14118 0.00001 0.00007 0.00010 0.00016 3.14134 D25 0.00317 0.00000 -0.00002 -0.00005 -0.00006 0.00311 D26 0.01904 0.00000 -0.00001 0.00005 0.00004 0.01908 D27 -3.12589 0.00000 -0.00002 0.00000 -0.00002 -3.12591 D28 -3.14134 0.00000 -0.00005 0.00007 0.00002 -3.14132 D29 -0.00308 0.00000 -0.00006 0.00002 -0.00004 -0.00313 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.386650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,16) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,16) 1.0746 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.3413 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4025 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3455 -DE/DX = 0.0 ! ! A4 A(4,1,5) 107.7152 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.9782 -DE/DX = 0.0 ! ! A6 A(5,1,7) 109.9714 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3397 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4036 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3495 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.7153 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.9765 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9694 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5053 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.8111 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6756 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8236 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8674 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3087 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.5056 -DE/DX = 0.0 ! ! A20 A(2,12,16) 124.8091 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.6773 -DE/DX = 0.0 ! ! A22 A(12,16,14) 121.8219 -DE/DX = 0.0 ! ! A23 A(12,16,15) 121.8678 -DE/DX = 0.0 ! ! A24 A(14,16,15) 116.31 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -179.9957 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 62.8343 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -58.931 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -62.8255 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 180.0045 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 58.2392 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) 58.9389 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -58.2311 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0036 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.3113 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -114.655 -DE/DX = 0.0 ! ! D12 D(4,1,7,8) -55.7917 -DE/DX = 0.0 ! ! D13 D(4,1,7,9) 125.242 -DE/DX = 0.0 ! ! D14 D(5,1,7,8) -174.2551 -DE/DX = 0.0 ! ! D15 D(5,1,7,9) 6.7785 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -64.2947 -DE/DX = 0.0 ! ! D17 D(1,2,12,16) 114.6692 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) 55.8077 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) -125.2284 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 174.269 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -6.7671 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -1.0975 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.1079 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9763 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1817 -DE/DX = 0.0 ! ! D26 D(2,12,16,14) 1.0908 -DE/DX = 0.0 ! ! D27 D(2,12,16,15) -179.1003 -DE/DX = 0.0 ! ! D28 D(13,12,16,14) -179.9856 -DE/DX = 0.0 ! ! D29 D(13,12,16,15) -0.1766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023010 -0.327409 1.109176 2 6 0 0.461275 0.629204 -0.032895 3 1 0 0.323133 0.116550 -0.979754 4 1 0 0.161070 0.185249 2.056046 5 1 0 -1.033335 -0.551496 1.006100 6 1 0 1.517638 0.853241 0.070117 7 6 0 0.824908 -1.605453 1.093180 8 1 0 1.878499 -1.494282 1.286516 9 6 0 0.330278 -2.799765 0.845757 10 1 0 -0.715372 -2.950371 0.648741 11 1 0 0.948064 -3.677440 0.832755 12 6 0 -0.340526 1.907344 -0.016928 13 1 0 -1.394171 1.796233 -0.209974 14 1 0 1.199984 3.252067 0.427053 15 1 0 -0.463398 3.979332 0.243317 16 6 0 0.154289 3.101602 0.230193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552904 0.000000 3 H 2.156572 1.085559 0.000000 4 H 1.085560 2.156594 3.040899 0.000000 5 H 1.084760 2.169660 2.495978 1.752650 0.000000 6 H 2.169675 1.084761 1.752651 2.496077 3.058891 7 C 1.508871 2.528629 2.741191 2.138785 2.138101 8 H 2.199064 2.873772 3.185895 2.522411 3.073476 9 C 2.505265 3.542178 3.440558 3.225483 2.634363 10 H 2.763538 3.829162 3.624430 3.546938 2.446100 11 H 3.486380 4.419672 4.250893 4.127489 3.705067 12 C 2.528713 1.508901 2.138789 2.741247 2.751811 13 H 2.873745 2.199089 2.522504 3.185733 2.668496 14 H 3.829256 2.763449 3.546750 3.624684 4.448606 15 H 4.419765 3.486355 4.127423 4.251002 4.629802 16 C 3.542310 2.505236 3.225370 3.440771 3.918878 6 7 8 9 10 6 H 0.000000 7 C 2.751673 0.000000 8 H 2.668466 1.076936 0.000000 9 C 3.918660 1.316154 2.072570 0.000000 10 H 4.448438 2.092557 3.042223 1.074654 0.000000 11 H 4.629590 2.091918 2.416151 1.073379 1.824695 12 C 2.138102 3.863976 4.265454 4.832296 4.917420 13 H 3.073486 4.265441 4.876201 5.021105 4.871181 14 H 2.445950 4.917306 4.871025 6.128325 6.495226 15 H 3.704990 5.794120 6.044270 6.851936 6.946124 16 C 2.634288 4.832271 5.021043 5.935995 6.128447 11 12 13 14 15 11 H 0.000000 12 C 5.794156 0.000000 13 H 6.044373 1.076932 0.000000 14 H 6.945943 2.092503 3.042186 0.000000 15 H 7.808062 2.091880 2.416141 1.824696 0.000000 16 C 6.851903 1.316117 2.072550 1.074650 1.073368 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543932 -0.169723 -0.527563 2 6 0 0.543885 0.169613 0.527432 3 1 0 0.209964 -0.197953 1.492745 4 1 0 -0.210002 0.197766 -1.492904 5 1 0 -0.649384 -1.246717 -0.602851 6 1 0 0.649297 1.246607 0.602792 7 6 0 -1.870202 0.454152 -0.169120 8 1 0 -1.890303 1.530895 -0.165534 9 6 0 -2.956269 -0.218906 0.146651 10 1 0 -2.975012 -1.293372 0.153910 11 1 0 -3.872922 0.274662 0.407955 12 6 0 1.870245 -0.454160 0.169023 13 1 0 1.890362 -1.530897 0.165135 14 1 0 2.974917 1.293482 -0.153490 15 1 0 3.872970 -0.274425 -0.407823 16 6 0 2.956291 0.219017 -0.146412 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043115 1.3638718 1.3466554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27300 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72140 Alpha virt. eigenvalues -- 1.76262 1.81099 1.98569 2.16366 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462928 0.234606 -0.049130 0.382652 0.391652 -0.043502 2 C 0.234606 5.462918 0.382649 -0.049125 -0.043503 0.391652 3 H -0.049130 0.382649 0.500985 0.003367 -0.001046 -0.022575 4 H 0.382652 -0.049125 0.003367 0.500977 -0.022575 -0.001045 5 H 0.391652 -0.043503 -0.001046 -0.022575 0.499274 0.002813 6 H -0.043502 0.391652 -0.022575 -0.001045 0.002813 0.499277 7 C 0.273831 -0.082177 0.000961 -0.045503 -0.049628 -0.000105 8 H -0.040150 -0.000138 0.000209 -0.000553 0.002211 0.001403 9 C -0.080087 0.000761 0.000918 0.000950 0.001784 0.000182 10 H -0.001949 0.000056 0.000062 0.000057 0.002262 0.000003 11 H 0.002627 -0.000070 -0.000010 -0.000059 0.000055 0.000000 12 C -0.082154 0.273840 -0.045506 0.000961 -0.000105 -0.049632 13 H -0.000138 -0.040146 -0.000552 0.000209 0.001403 0.002211 14 H 0.000056 -0.001950 0.000058 0.000062 0.000003 0.002263 15 H -0.000070 0.002628 -0.000059 -0.000010 0.000000 0.000055 16 C 0.000761 -0.080092 0.000950 0.000918 0.000182 0.001785 7 8 9 10 11 12 1 C 0.273831 -0.040150 -0.080087 -0.001949 0.002627 -0.082154 2 C -0.082177 -0.000138 0.000761 0.000056 -0.000070 0.273840 3 H 0.000961 0.000209 0.000918 0.000062 -0.000010 -0.045506 4 H -0.045503 -0.000553 0.000950 0.000057 -0.000059 0.000961 5 H -0.049628 0.002211 0.001784 0.002262 0.000055 -0.000105 6 H -0.000105 0.001403 0.000182 0.000003 0.000000 -0.049632 7 C 5.268838 0.398239 0.544571 -0.054804 -0.051139 0.004459 8 H 0.398239 0.459310 -0.040985 0.002310 -0.002115 -0.000032 9 C 0.544571 -0.040985 5.195551 0.399799 0.396010 -0.000055 10 H -0.054804 0.002310 0.399799 0.469533 -0.021669 -0.000001 11 H -0.051139 -0.002115 0.396010 -0.021669 0.466148 0.000001 12 C 0.004459 -0.000032 -0.000055 -0.000001 0.000001 5.268832 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398240 14 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054810 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051142 16 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544565 13 14 15 16 1 C -0.000138 0.000056 -0.000070 0.000761 2 C -0.040146 -0.001950 0.002628 -0.080092 3 H -0.000552 0.000058 -0.000059 0.000950 4 H 0.000209 0.000062 -0.000010 0.000918 5 H 0.001403 0.000003 0.000000 0.000182 6 H 0.002211 0.002263 0.000055 0.001785 7 C -0.000032 -0.000001 0.000001 -0.000055 8 H 0.000000 0.000000 0.000000 0.000002 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398240 -0.054810 -0.051142 0.544565 13 H 0.459309 0.002310 -0.002116 -0.040985 14 H 0.002310 0.469532 -0.021667 0.399805 15 H -0.002116 -0.021667 0.466144 0.396014 16 C -0.040985 0.399805 0.396014 5.195555 Mulliken charges: 1 1 C -0.451934 2 C -0.451909 3 H 0.228719 4 H 0.228716 5 H 0.215217 6 H 0.215214 7 C -0.207456 8 H 0.220290 9 C -0.419403 10 H 0.204340 11 H 0.210221 12 C -0.207461 13 H 0.220287 14 H 0.204340 15 H 0.210222 16 C -0.419404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008000 2 C -0.007976 7 C 0.012834 9 C -0.004843 12 C 0.012826 16 C -0.004842 Electronic spatial extent (au): = 910.2596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8992 YY= -36.1947 ZZ= -42.0927 XY= 0.0377 XZ= -1.6276 YZ= -0.2378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8675 ZZ= -3.0305 XY= 0.0377 XZ= -1.6276 YZ= -0.2378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0001 ZZZ= -0.0010 XYY= -0.0001 XXY= 0.0005 XXZ= -0.0004 XZZ= -0.0001 YZZ= -0.0001 YYZ= -0.0003 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1187 YYYY= -93.2263 ZZZZ= -87.8292 XXXY= -3.8980 XXXZ= -36.2287 YYYX= 1.7135 YYYZ= -0.1237 ZZZX= -1.0243 ZZZY= -1.3291 XXYY= -183.2023 XXZZ= -217.8891 YYZZ= -33.4079 XXYZ= 1.2407 YYXZ= -0.6178 ZZXY= 0.2030 N-N= 2.130949157631D+02 E-N=-9.643648464947D+02 KE= 2.312829266492D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|KR411|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.02 30101103,-0.3274085417,1.109175899|C,0.4612750269,0.6292040771,-0.0328 952538|H,0.3231326637,0.1165504961,-0.9797539586|H,0.1610703879,0.1852 485676,2.0560462087|H,-1.033335121,-0.5514957635,1.0061004975|H,1.5176 376075,0.8532411801,0.0701171859|C,0.8249080307,-1.6054526045,1.093179 6567|H,1.8784988813,-1.4942818854,1.2865163128|C,0.3302776906,-2.79976 54207,0.8457569847|H,-0.715372298,-2.9503707052,0.6487407413|H,0.94806 43592,-3.6774401655,0.8327551911|C,-0.3405255837,1.9073439731,-0.01692 80169|H,-1.3941714427,1.7962327392,-0.2099739509|H,1.1999837671,3.2520 666138,0.4270534596|H,-0.4633982388,3.9793323602,0.2433174709|C,0.1542 88759,3.1016022093,0.2301930619||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6925353|RMSD=5.418e-009|RMSF=9.875e-006|Dipole=-0.0000223,-0.000 0043,0.0000919|Quadrupole=1.9162387,0.4586584,-2.3748971,0.1047471,0.8 925877,0.8634009|PG=C01 [X(C6H10)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:36:50 2013.