Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 440. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.579 -0.84282 1.256 H -3.44797 -1.53942 0.45445 H -4.24548 -1.07472 2.06031 C -2.90372 0.33216 1.256 H -2.28721 0.38921 2.12867 C -2.02063 0.4167 -0.00281 H -1.3237 -0.39521 -0.00476 H -2.63714 0.35964 -0.87548 C -1.25327 1.7519 -0.00281 H -0.63969 1.81064 -0.87744 H -1.9502 2.56381 -0.00086 C -0.36596 1.83402 1.25318 H 0.39316 1.09833 1.41872 C -0.54327 2.83488 2.14952 H -1.30073 3.57346 1.9894 H 0.07633 2.8867 3.02033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 60.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9999 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.9999 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.9999 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0001 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578999 -0.842820 1.255998 2 1 0 -3.447969 -1.539416 0.454446 3 1 0 -4.245482 -1.074724 2.060312 4 6 0 -2.903723 0.332157 1.255996 5 1 0 -2.287211 0.389213 2.128669 6 6 0 -2.020630 0.416699 -0.002812 7 1 0 -1.323705 -0.395207 -0.004764 8 1 0 -2.637141 0.359642 -0.875485 9 6 0 -1.253272 1.751901 -0.002814 10 1 0 -0.639694 1.810641 -0.877441 11 1 0 -1.950197 2.563807 -0.000862 12 6 0 -0.365957 1.834021 1.253182 13 1 0 0.393156 1.098327 1.418720 14 6 0 -0.543267 2.834876 2.149518 15 1 0 -1.300733 3.573460 1.989398 16 1 0 0.076331 2.886696 3.020330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 1.987002 2.805350 2.445937 1.070000 0.000000 6 C 2.366328 2.464298 3.380946 1.540000 2.148263 7 H 2.622257 2.456132 3.641849 2.148263 2.468845 8 H 2.622257 2.456130 3.641850 2.148263 3.024610 9 C 3.704887 3.982278 4.604304 2.514809 2.732978 10 H 4.497992 4.569815 5.473338 3.444314 3.710993 11 H 3.979673 4.391703 4.770291 2.732977 3.062244 12 C 4.182000 4.638626 4.915584 2.948875 2.558352 13 H 4.424087 4.758335 5.162436 3.388644 2.862034 14 C 4.851751 5.517697 5.385102 3.554397 3.003838 15 H 5.023136 5.753972 5.502925 3.689648 3.336459 16 H 5.512131 6.212480 5.940753 4.303401 3.552296 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468845 1.070000 0.000000 11 H 2.148263 3.024611 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.883007 2.684131 3.871916 2.271265 2.616587 14 C 3.558469 3.960233 4.434156 2.511867 3.197004 15 H 3.801616 4.441568 4.508011 2.699859 3.429762 16 H 4.431424 4.677839 5.378318 3.492135 4.106483 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107113 1.070000 0.000000 14 C 2.584002 1.355200 2.103938 0.000000 15 H 2.324293 2.107479 3.053066 1.070000 0.000000 16 H 3.652215 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543375 -0.643915 0.045648 2 1 0 3.075106 0.175687 0.482014 3 1 0 3.047175 -1.570329 -0.135577 4 6 0 1.234021 -0.512660 -0.278285 5 1 0 0.658195 -1.232041 0.265604 6 6 0 0.755781 0.906145 0.082102 7 1 0 0.881471 1.068924 1.132152 8 1 0 1.331608 1.625526 -0.461786 9 6 0 -0.732120 1.055298 -0.286006 10 1 0 -1.064404 2.041091 -0.035607 11 1 0 -0.857811 0.892518 -1.336056 12 6 0 -1.560881 0.019927 0.496787 13 1 0 -1.555709 0.031681 1.566710 14 6 0 -2.296717 -0.906034 -0.164807 15 1 0 -2.305853 -0.922757 -1.234637 16 1 0 -2.870532 -1.622866 0.384546 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1556670 1.9841666 1.6891297 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 218.5614944075 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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723001. 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) = -231.619425610 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.17558 -11.17420 -11.16033 -11.15974 -11.15930 Alpha occ. eigenvalues -- -11.15592 -1.09960 -1.04531 -0.96990 -0.85035 Alpha occ. eigenvalues -- -0.77054 -0.75211 -0.64453 -0.62492 -0.61045 Alpha occ. eigenvalues -- -0.59288 -0.55372 -0.52031 -0.49680 -0.46966 Alpha occ. eigenvalues -- -0.45579 -0.35153 -0.33522 Alpha virt. eigenvalues -- 0.12651 0.18752 0.29437 0.29957 0.30820 Alpha virt. eigenvalues -- 0.31924 0.32932 0.35973 0.36552 0.37728 Alpha virt. eigenvalues -- 0.38934 0.39679 0.44911 0.48182 0.50386 Alpha virt. eigenvalues -- 0.54237 0.58465 0.86282 0.90319 0.95688 Alpha virt. eigenvalues -- 0.98980 0.99610 1.01427 1.04188 1.04531 Alpha virt. eigenvalues -- 1.06700 1.07022 1.09911 1.11480 1.12775 Alpha virt. eigenvalues -- 1.16760 1.21845 1.28568 1.32883 1.34063 Alpha virt. eigenvalues -- 1.36345 1.39034 1.39405 1.41151 1.44650 Alpha virt. eigenvalues -- 1.46037 1.47212 1.51529 1.64249 1.67134 Alpha virt. eigenvalues -- 1.75118 1.78612 2.05094 2.16606 2.30283 Alpha virt. eigenvalues -- 2.56468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314828 0.385345 0.389942 0.481808 -0.066412 -0.126678 2 H 0.385345 0.486732 -0.024507 -0.057150 0.005221 -0.011009 3 H 0.389942 -0.024507 0.469520 -0.052538 -0.003058 0.004818 4 C 0.481808 -0.057150 -0.052538 5.446481 0.378171 0.267578 5 H -0.066412 0.005221 -0.003058 0.378171 0.475205 -0.057673 6 C -0.126678 -0.011009 0.004818 0.267578 -0.057673 5.545808 7 H -0.006684 0.002808 -0.000120 -0.050162 0.004128 0.384672 8 H -0.003164 0.002262 -0.000031 -0.044079 0.002770 0.387656 9 C 0.005700 0.000042 -0.000092 -0.086597 -0.003563 0.241352 10 H -0.000098 -0.000002 0.000001 0.004002 0.000072 -0.046757 11 H 0.000037 0.000011 -0.000001 0.000656 0.000568 -0.043359 12 C 0.000353 -0.000022 0.000004 -0.008476 0.004591 -0.095021 13 H -0.000021 0.000000 0.000000 0.000011 0.000046 0.000144 14 C 0.000063 -0.000001 0.000001 -0.000981 0.001741 0.001497 15 H 0.000000 0.000000 0.000000 0.000105 0.000048 0.000046 16 H 0.000000 0.000000 0.000000 -0.000003 0.000108 -0.000086 7 8 9 10 11 12 1 C -0.006684 -0.003164 0.005700 -0.000098 0.000037 0.000353 2 H 0.002808 0.002262 0.000042 -0.000002 0.000011 -0.000022 3 H -0.000120 -0.000031 -0.000092 0.000001 -0.000001 0.000004 4 C -0.050162 -0.044079 -0.086597 0.004002 0.000656 -0.008476 5 H 0.004128 0.002770 -0.003563 0.000072 0.000568 0.004591 6 C 0.384672 0.387656 0.241352 -0.046757 -0.043359 -0.095021 7 H 0.517785 -0.022488 -0.046579 -0.001096 0.003296 -0.002308 8 H -0.022488 0.494297 -0.038844 -0.001609 -0.001433 0.003878 9 C -0.046579 -0.038844 5.428809 0.388540 0.392901 0.284555 10 H -0.001096 -0.001609 0.388540 0.504347 -0.021556 -0.045985 11 H 0.003296 -0.001433 0.392901 -0.021556 0.485444 -0.047416 12 C -0.002308 0.003878 0.284555 -0.045985 -0.047416 5.311726 13 H 0.001568 -0.000029 -0.032154 -0.000117 0.001758 0.396719 14 C 0.000089 -0.000068 -0.083142 0.001081 0.001145 0.532693 15 H 0.000004 0.000000 -0.001885 0.000082 0.002156 -0.052256 16 H 0.000001 0.000001 0.002680 -0.000062 0.000094 -0.052552 13 14 15 16 1 C -0.000021 0.000063 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000001 0.000000 0.000000 4 C 0.000011 -0.000981 0.000105 -0.000003 5 H 0.000046 0.001741 0.000048 0.000108 6 C 0.000144 0.001497 0.000046 -0.000086 7 H 0.001568 0.000089 0.000004 0.000001 8 H -0.000029 -0.000068 0.000000 0.000001 9 C -0.032154 -0.083142 -0.001885 0.002680 10 H -0.000117 0.001081 0.000082 -0.000062 11 H 0.001758 0.001145 0.002156 0.000094 12 C 0.396719 0.532693 -0.052256 -0.052552 13 H 0.450763 -0.039749 0.001978 -0.001221 14 C -0.039749 5.209659 0.399024 0.393407 15 H 0.001978 0.399024 0.457610 -0.018905 16 H -0.001221 0.393407 -0.018905 0.468527 Mulliken charges: 1 1 C -0.375020 2 H 0.210272 3 H 0.216061 4 C -0.278827 5 H 0.258035 6 C -0.452989 7 H 0.215085 8 H 0.220882 9 C -0.451723 10 H 0.219158 11 H 0.225699 12 C -0.230482 13 H 0.220303 14 C -0.416458 15 H 0.211994 16 H 0.208010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051312 4 C -0.020792 6 C -0.017022 9 C -0.006865 12 C -0.010179 14 C 0.003546 Electronic spatial extent (au): = 756.4708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4981 Y= 0.2179 Z= 0.9178 Tot= 1.0667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8019 YY= -38.4918 ZZ= -38.8064 XY= 1.1154 XZ= 1.2820 YZ= -0.3707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1019 YY= 0.2082 ZZ= -0.1063 XY= 1.1154 XZ= 1.2820 YZ= -0.3707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.5017 YYY= 0.3341 ZZZ= 2.1886 XYY= 0.7323 XXY= -6.2612 XXZ= 2.9770 XZZ= -5.2563 YZZ= 1.1210 YYZ= 0.7012 XYZ= 0.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.7224 YYYY= -214.8002 ZZZZ= -80.9715 XXXY= 9.8893 XXXZ= 8.3828 YYYX= -1.9757 YYYZ= -1.7567 ZZZX= 3.9202 ZZZY= 0.0438 XXYY= -147.4340 XXZZ= -139.2572 YYZZ= -51.7305 XXYZ= 1.0465 YYXZ= -2.4846 ZZXY= 4.8156 N-N= 2.185614944075D+02 E-N=-9.753847853444D+02 KE= 2.312803554874D+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 -0.013720491 0.034537001 0.010766495 2 1 -0.021460889 0.001846210 -0.010575430 3 1 0.007300568 -0.013918688 0.007457490 4 6 0.035612244 -0.100032959 -0.027962865 5 1 -0.020753669 0.046026492 0.023965545 6 6 -0.002477220 0.034621573 0.010189261 7 1 0.007929229 -0.007856846 -0.001554025 8 1 -0.004477439 -0.002206241 -0.008459437 9 6 0.017407034 -0.016112159 0.016627911 10 1 0.006506671 0.003081440 -0.009924778 11 1 -0.004500216 0.007721472 -0.000239131 12 6 -0.020977698 0.051167053 0.016555386 13 1 0.001550130 -0.004262272 -0.003266728 14 6 0.013408178 -0.042044606 -0.030602099 15 1 -0.000116826 0.002908005 0.003410388 16 1 -0.001229607 0.004524525 0.003612016 ------------------------------------------------------------------- Cartesian Forces: Max 0.100032959 RMS 0.023478600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047218451 RMS 0.012582909 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.03685 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11639 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.23467 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-6.32660082D-02 EMin= 2.36824009D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.12132131 RMS(Int)= 0.01963139 Iteration 2 RMS(Cart)= 0.01920714 RMS(Int)= 0.00616717 Iteration 3 RMS(Cart)= 0.00051872 RMS(Int)= 0.00614346 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00614346 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00614346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00409 0.00000 0.00873 0.00873 2.03074 R2 2.02201 0.00408 0.00000 0.00870 0.00870 2.03070 R3 2.56096 -0.00558 0.00000 -0.00861 -0.00861 2.55234 R4 2.02201 0.01004 0.00000 0.02143 0.02143 2.04344 R5 2.91018 0.01218 0.00000 0.03250 0.03250 2.94268 R6 2.02201 0.01113 0.00000 0.02375 0.02375 2.04576 R7 2.02201 0.00960 0.00000 0.02048 0.02048 2.04249 R8 2.91018 0.01206 0.00000 0.03217 0.03217 2.94234 R9 2.02201 0.01201 0.00000 0.02564 0.02564 2.04764 R10 2.02201 0.00879 0.00000 0.01876 0.01876 2.04076 R11 2.91018 -0.01198 0.00000 -0.03196 -0.03196 2.87822 R12 2.02201 0.00352 0.00000 0.00752 0.00752 2.02953 R13 2.56096 -0.04274 0.00000 -0.06592 -0.06592 2.49503 R14 2.02201 0.00158 0.00000 0.00337 0.00337 2.02538 R15 2.02201 0.00245 0.00000 0.00522 0.00522 2.02723 A1 2.09241 -0.01046 0.00000 -0.04355 -0.04409 2.04833 A2 2.09836 0.00600 0.00000 0.02497 0.02443 2.12279 A3 2.09241 0.00446 0.00000 0.01858 0.01805 2.11046 A4 1.91063 0.00663 0.00000 0.14056 0.11401 2.02464 A5 1.91063 0.04722 0.00000 0.18428 0.15961 2.07024 A6 1.91063 -0.00099 0.00000 0.06886 0.03729 1.94792 A7 1.91063 -0.00351 0.00000 -0.00168 -0.00192 1.90871 A8 1.91063 -0.00709 0.00000 -0.02504 -0.02491 1.88572 A9 1.91063 0.01991 0.00000 0.06967 0.06959 1.98023 A10 1.91063 0.00181 0.00000 -0.00812 -0.00858 1.90206 A11 1.91063 -0.00612 0.00000 -0.01775 -0.01839 1.89224 A12 1.91063 -0.00501 0.00000 -0.01708 -0.01696 1.89368 A13 1.91063 -0.00222 0.00000 -0.00467 -0.00449 1.90614 A14 1.91063 -0.00264 0.00000 -0.00344 -0.00359 1.90704 A15 1.91063 0.01301 0.00000 0.04596 0.04588 1.95652 A16 1.91063 0.00062 0.00000 -0.00882 -0.00902 1.90161 A17 1.91063 -0.00546 0.00000 -0.02180 -0.02192 1.88871 A18 1.91063 -0.00330 0.00000 -0.00722 -0.00755 1.90308 A19 2.09241 -0.01233 0.00000 -0.04432 -0.04432 2.04809 A20 2.09836 0.01590 0.00000 0.05219 0.05219 2.15055 A21 2.09241 -0.00357 0.00000 -0.00787 -0.00787 2.08455 A22 2.09836 0.00202 0.00000 0.00841 0.00841 2.10677 A23 2.09241 0.00444 0.00000 0.01848 0.01848 2.11089 A24 2.09241 -0.00646 0.00000 -0.02689 -0.02689 2.06553 D1 -2.09440 -0.03527 0.00000 -0.34174 -0.34957 -2.44397 D2 0.00000 -0.00351 0.00000 -0.05848 -0.05062 -0.05062 D3 1.04720 -0.02922 0.00000 -0.27927 -0.28713 0.76007 D4 3.14159 0.00254 0.00000 0.00399 0.01183 -3.12977 D5 -1.04720 -0.01634 0.00000 -0.15382 -0.15479 -1.20199 D6 1.04720 -0.02061 0.00000 -0.18012 -0.18111 0.86608 D7 3.14159 -0.01889 0.00000 -0.17371 -0.17516 2.96643 D8 1.04720 0.02009 0.00000 0.17335 0.17465 1.22185 D9 3.14159 0.01582 0.00000 0.14704 0.14833 -2.99327 D10 -1.04720 0.01754 0.00000 0.15346 0.15428 -0.89292 D11 -3.14159 0.00306 0.00000 0.02994 0.02996 -3.11163 D12 -1.04720 0.00083 0.00000 0.01416 0.01409 -1.03311 D13 1.04720 0.00314 0.00000 0.03136 0.03136 1.07855 D14 1.04720 -0.00108 0.00000 0.00020 0.00037 1.04757 D15 -3.14159 -0.00331 0.00000 -0.01557 -0.01550 3.12609 D16 -1.04720 -0.00100 0.00000 0.00162 0.00176 -1.04543 D17 -1.04720 0.00351 0.00000 0.03147 0.03141 -1.01579 D18 1.04720 0.00128 0.00000 0.01570 0.01553 1.06273 D19 3.14159 0.00359 0.00000 0.03289 0.03280 -3.10879 D20 1.04720 -0.00015 0.00000 -0.00192 -0.00205 1.04515 D21 -2.09440 -0.00029 0.00000 -0.00369 -0.00381 -2.09820 D22 -1.04720 -0.00205 0.00000 -0.01099 -0.01080 -1.05799 D23 2.09440 -0.00219 0.00000 -0.01276 -0.01256 2.08184 D24 3.14159 0.00256 0.00000 0.01759 0.01751 -3.12409 D25 0.00000 0.00241 0.00000 0.01581 0.01575 0.01575 D26 0.00000 0.00020 0.00000 0.00217 0.00218 0.00218 D27 -3.14159 0.00002 0.00000 0.00034 0.00035 -3.14124 D28 3.14159 0.00005 0.00000 0.00039 0.00038 -3.14121 D29 0.00000 -0.00013 0.00000 -0.00144 -0.00145 -0.00145 Item Value Threshold Converged? Maximum Force 0.047218 0.000450 NO RMS Force 0.012583 0.000300 NO Maximum Displacement 0.578985 0.001800 NO RMS Displacement 0.124908 0.001200 NO Predicted change in Energy=-4.681634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697956 -0.922967 1.241606 2 1 0 -3.754355 -1.586335 0.398057 3 1 0 -4.363456 -1.111970 2.063893 4 6 0 -2.876778 0.149358 1.245695 5 1 0 -2.365918 0.351731 2.177020 6 6 0 -1.945824 0.380493 0.019005 7 1 0 -1.186958 -0.391159 -0.006065 8 1 0 -2.547794 0.310738 -0.875969 9 6 0 -1.237369 1.766949 0.031068 10 1 0 -0.634008 1.866894 -0.863405 11 1 0 -1.983050 2.548048 0.040277 12 6 0 -0.327072 1.934797 1.240604 13 1 0 0.477916 1.232872 1.353435 14 6 0 -0.484291 2.891377 2.136967 15 1 0 -1.280828 3.602510 2.044559 16 1 0 0.179249 2.975935 2.975648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074621 0.000000 3 H 1.074602 1.836038 0.000000 4 C 1.350641 2.121617 2.114381 0.000000 5 H 2.067409 2.974653 2.478987 1.081341 0.000000 6 C 2.502744 2.698680 3.500565 1.557198 2.198712 7 H 2.853877 2.860644 3.859331 2.171302 2.589921 8 H 2.707217 2.584147 3.736779 2.153075 3.058676 9 C 3.841294 4.208849 4.710942 2.603763 2.807414 10 H 4.647814 4.822099 5.599240 3.525372 3.813059 11 H 4.053645 4.512055 4.812181 2.829398 3.088052 12 C 4.419240 4.985431 5.123768 3.112687 2.745882 13 H 4.700857 5.174243 5.426041 3.526979 3.089028 14 C 5.067399 5.810940 5.574948 3.746602 3.161001 15 H 5.192994 5.979415 5.632875 3.887093 3.429654 16 H 5.765506 6.552214 6.178870 4.507945 3.741942 6 7 8 9 10 6 C 0.000000 7 H 1.082568 0.000000 8 H 1.080838 1.761041 0.000000 9 C 1.557021 2.159016 2.158814 0.000000 10 H 2.169999 2.477819 2.466648 1.083566 0.000000 11 H 2.167979 3.045463 2.482740 1.079926 1.760831 12 C 2.555098 2.775547 3.471175 1.523087 2.127364 13 H 2.895129 2.693979 3.869818 2.230716 2.559832 14 C 3.595328 3.982634 4.471635 2.503253 3.173990 15 H 3.863481 4.490352 4.579350 2.724944 3.447752 16 H 4.471465 4.700474 5.419870 3.484108 4.077952 11 12 13 14 15 11 H 0.000000 12 C 2.135211 0.000000 13 H 3.083897 1.073981 0.000000 14 C 2.600051 1.320314 2.071329 0.000000 15 H 2.371108 2.082609 3.030844 1.071784 0.000000 16 H 3.670834 2.085834 2.399801 1.072763 1.841561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689768 -0.617583 0.009985 2 1 0 3.317189 0.218768 0.258323 3 1 0 3.172361 -1.560618 -0.170453 4 6 0 1.354575 -0.481078 -0.141203 5 1 0 0.747641 -1.279886 0.262323 6 6 0 0.713292 0.913882 0.119011 7 1 0 0.770252 1.143645 1.175381 8 1 0 1.280042 1.650952 -0.432108 9 6 0 -0.776593 1.003571 -0.324285 10 1 0 -1.143418 2.006547 -0.140998 11 1 0 -0.847333 0.791827 -1.380883 12 6 0 -1.661260 0.026250 0.438606 13 1 0 -1.703378 0.129328 1.506798 14 6 0 -2.365915 -0.922555 -0.150003 15 1 0 -2.338741 -1.043978 -1.214540 16 1 0 -2.977819 -1.591511 0.423488 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4178363 1.8189881 1.5685765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3575063298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.013447 0.003412 -0.008061 Ang= 1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722728. 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) = -231.661164375 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0023 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 0.003508447 0.036409528 -0.000958790 2 1 -0.012174903 0.007619516 -0.005838432 3 1 0.009106353 -0.009051216 0.004750699 4 6 0.035980273 -0.068993512 -0.011032205 5 1 -0.023487317 0.030182570 0.004238471 6 6 -0.010374351 0.011641346 0.009267128 7 1 0.000617123 -0.002603939 0.000180701 8 1 0.001137775 -0.002158781 -0.003124083 9 6 0.003838048 -0.006482647 0.010657362 10 1 -0.001604806 -0.000275031 -0.003169522 11 1 -0.001169368 0.002306308 -0.001694109 12 6 -0.007853395 0.006601166 -0.000694640 13 1 0.000678381 -0.002506957 -0.002225457 14 6 0.003170432 -0.008006287 -0.004311696 15 1 -0.000115198 0.002511737 0.002790789 16 1 -0.001257496 0.002806199 0.001163785 ------------------------------------------------------------------- Cartesian Forces: Max 0.068993512 RMS 0.014579734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028031474 RMS 0.006580771 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-4.68D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 5.0454D-01 1.9998D+00 Trust test= 8.92D-01 RLast= 6.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01238 0.02455 Eigenvalues --- 0.02655 0.02681 0.02682 0.03191 0.04003 Eigenvalues --- 0.04066 0.05328 0.05398 0.09151 0.09271 Eigenvalues --- 0.12688 0.12847 0.13618 0.15675 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.21436 0.22028 Eigenvalues --- 0.22339 0.23906 0.28254 0.28519 0.31545 Eigenvalues --- 0.36771 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37522 Eigenvalues --- 0.51102 0.59539 RFO step: Lambda=-3.97488075D-02 EMin= 2.36750450D-03 Quartic linear search produced a step of 1.16921. Iteration 1 RMS(Cart)= 0.08369086 RMS(Int)= 0.07731748 Iteration 2 RMS(Cart)= 0.04895937 RMS(Int)= 0.02809286 Iteration 3 RMS(Cart)= 0.02121746 RMS(Int)= 0.01808753 Iteration 4 RMS(Cart)= 0.00074476 RMS(Int)= 0.01807501 Iteration 5 RMS(Cart)= 0.00001220 RMS(Int)= 0.01807500 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.01807500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 0.00052 0.01021 -0.00710 0.00311 2.03385 R2 2.03070 -0.00041 0.01017 -0.01132 -0.00116 2.02955 R3 2.55234 -0.02803 -0.01007 -0.08206 -0.09213 2.46021 R4 2.04344 -0.00180 0.02506 -0.03148 -0.00643 2.03701 R5 2.94268 -0.01413 0.03800 -0.11725 -0.07925 2.86342 R6 2.04576 0.00228 0.02777 -0.01529 0.01248 2.05823 R7 2.04249 0.00209 0.02395 -0.01263 0.01132 2.05381 R8 2.94234 -0.00466 0.03761 -0.06184 -0.02423 2.91811 R9 2.04764 0.00170 0.02997 -0.02003 0.00994 2.05759 R10 2.04076 0.00246 0.02193 -0.00907 0.01286 2.05363 R11 2.87822 -0.00566 -0.03737 0.00165 -0.03572 2.84250 R12 2.02953 0.00191 0.00880 0.00061 0.00940 2.03893 R13 2.49503 -0.00240 -0.07708 0.06392 -0.01316 2.48187 R14 2.02538 0.00151 0.00394 0.00327 0.00721 2.03259 R15 2.02723 0.00035 0.00610 -0.00404 0.00206 2.02929 A1 2.04833 -0.00236 -0.05155 0.02493 -0.02753 2.02080 A2 2.12279 0.00027 0.02857 -0.02362 0.00403 2.12682 A3 2.11046 0.00202 0.02110 -0.00022 0.01997 2.13043 A4 2.02464 0.00544 0.13330 0.09557 0.14842 2.17307 A5 2.07024 0.00687 0.18662 -0.06789 0.03557 2.10581 A6 1.94792 0.00199 0.04360 0.08641 0.04407 1.99199 A7 1.90871 0.00038 -0.00225 -0.00193 -0.00437 1.90434 A8 1.88572 0.00250 -0.02913 0.05261 0.02374 1.90947 A9 1.98023 -0.00476 0.08137 -0.10706 -0.02569 1.95454 A10 1.90206 -0.00175 -0.01003 -0.01056 -0.02116 1.88090 A11 1.89224 0.00254 -0.02150 0.04022 0.01787 1.91011 A12 1.89368 0.00111 -0.01983 0.02895 0.00936 1.90304 A13 1.90614 -0.00155 -0.00525 -0.01924 -0.02427 1.88188 A14 1.90704 0.00084 -0.00420 0.01330 0.00879 1.91583 A15 1.95652 -0.00108 0.05365 -0.05357 -0.00005 1.95647 A16 1.90161 -0.00101 -0.01055 -0.00886 -0.01981 1.88180 A17 1.88871 0.00191 -0.02563 0.04446 0.01868 1.90739 A18 1.90308 0.00088 -0.00883 0.02488 0.01554 1.91862 A19 2.04809 -0.00576 -0.05182 -0.00052 -0.05234 1.99575 A20 2.15055 0.00576 0.06102 -0.01430 0.04672 2.19726 A21 2.08455 -0.00001 -0.00920 0.01483 0.00563 2.09018 A22 2.10677 0.00244 0.00984 0.01410 0.02393 2.13070 A23 2.11089 0.00208 0.02160 -0.00014 0.02146 2.13235 A24 2.06553 -0.00452 -0.03144 -0.01395 -0.04539 2.02013 D1 -2.44397 -0.02310 -0.40872 -0.26772 -0.69275 -3.13672 D2 -0.05062 -0.00347 -0.05918 -0.07977 -0.12256 -0.17317 D3 0.76007 -0.02165 -0.33571 -0.28975 -0.64186 0.11820 D4 -3.12977 -0.00202 0.01383 -0.10180 -0.07166 3.08175 D5 -1.20199 -0.01022 -0.18098 -0.12064 -0.29354 -1.49553 D6 0.86608 -0.01067 -0.21176 -0.10406 -0.30780 0.55829 D7 2.96643 -0.01055 -0.20480 -0.09871 -0.29617 2.67026 D8 1.22185 0.00987 0.20420 0.06695 0.26360 1.48545 D9 -2.99327 0.00942 0.17343 0.08353 0.24935 -2.74392 D10 -0.89292 0.00954 0.18039 0.08888 0.26098 -0.63194 D11 -3.11163 0.00061 0.03503 -0.00976 0.02525 -3.08637 D12 -1.03311 -0.00104 0.01647 -0.02406 -0.00770 -1.04081 D13 1.07855 -0.00005 0.03666 -0.01851 0.01812 1.09667 D14 1.04757 0.00145 0.00044 0.03451 0.03517 1.08274 D15 3.12609 -0.00020 -0.01813 0.02020 0.00222 3.12831 D16 -1.04543 0.00078 0.00206 0.02575 0.02804 -1.01739 D17 -1.01579 0.00150 0.03672 0.00851 0.04511 -0.97069 D18 1.06273 -0.00015 0.01816 -0.00579 0.01216 1.07488 D19 -3.10879 0.00084 0.03835 -0.00025 0.03797 -3.07082 D20 1.04515 -0.00060 -0.00239 -0.00313 -0.00572 1.03943 D21 -2.09820 -0.00060 -0.00445 -0.00118 -0.00581 -2.10401 D22 -1.05799 0.00073 -0.01262 0.02453 0.01218 -1.04582 D23 2.08184 0.00074 -0.01468 0.02649 0.01209 2.09393 D24 -3.12409 0.00036 0.02047 -0.00414 0.01623 -3.10786 D25 0.01575 0.00037 0.01841 -0.00219 0.01614 0.03189 D26 0.00218 0.00004 0.00255 -0.00100 0.00155 0.00373 D27 -3.14124 0.00027 0.00041 0.00721 0.00763 -3.13362 D28 -3.14121 0.00005 0.00045 0.00097 0.00141 -3.13980 D29 -0.00145 0.00027 -0.00169 0.00919 0.00748 0.00604 Item Value Threshold Converged? Maximum Force 0.028031 0.000450 NO RMS Force 0.006581 0.000300 NO Maximum Displacement 0.560865 0.001800 NO RMS Displacement 0.140162 0.001200 NO Predicted change in Energy=-3.217626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685370 -0.845879 1.214504 2 1 0 -4.004116 -1.289537 0.287184 3 1 0 -4.276367 -1.091013 2.077108 4 6 0 -2.721625 0.028074 1.262642 5 1 0 -2.365596 0.495370 2.166429 6 6 0 -1.857843 0.293391 0.046296 7 1 0 -1.044456 -0.430552 0.021785 8 1 0 -2.450671 0.156783 -0.854308 9 6 0 -1.273653 1.722808 0.052731 10 1 0 -0.715273 1.858807 -0.872074 11 1 0 -2.081250 2.449899 0.063583 12 6 0 -0.358957 1.954989 1.224053 13 1 0 0.489850 1.290113 1.264241 14 6 0 -0.515611 2.869065 2.154008 15 1 0 -1.348341 3.549852 2.151340 16 1 0 0.180785 2.987101 2.962872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076269 0.000000 3 H 1.073990 1.821363 0.000000 4 C 1.301890 2.081443 2.081571 0.000000 5 H 2.108771 3.066302 2.485083 1.077939 0.000000 6 C 2.450000 2.677718 3.448193 1.515259 2.189423 7 H 2.927371 3.093199 3.886619 2.136108 2.683699 8 H 2.609559 2.409987 3.671970 2.138097 3.040844 9 C 3.710020 4.072422 4.586064 2.536263 2.677062 10 H 4.526655 4.698131 5.484570 3.454568 3.716857 11 H 3.841871 4.210795 4.627189 2.777239 2.884960 12 C 4.348560 4.969090 5.035070 3.049047 2.654271 13 H 4.690139 5.273042 5.389559 3.450553 3.098246 14 C 4.973012 5.740094 5.461815 3.705707 3.009489 15 H 5.065750 5.826484 5.487848 3.883119 3.219456 16 H 5.718014 6.554567 6.105882 4.480023 3.650630 6 7 8 9 10 6 C 0.000000 7 H 1.089170 0.000000 8 H 1.086828 1.757823 0.000000 9 C 1.544200 2.165745 2.158825 0.000000 10 H 2.144621 2.479619 2.430804 1.088829 0.000000 11 H 2.168118 3.061648 2.497474 1.086734 1.758049 12 C 2.528770 2.757928 3.453751 1.504185 2.128370 13 H 2.826395 2.618871 3.797283 2.182871 2.517851 14 C 3.588612 3.964029 4.488976 2.510757 3.196507 15 H 3.910926 4.524486 4.664973 2.783492 3.521567 16 H 4.463014 4.672426 5.431955 3.490380 4.096679 11 12 13 14 15 11 H 0.000000 12 C 2.134928 0.000000 13 H 3.065491 1.078957 0.000000 14 C 2.645147 1.313351 2.072613 0.000000 15 H 2.470987 2.093401 3.045047 1.075601 0.000000 16 H 3.716351 2.092862 2.420875 1.073853 1.820302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614892 -0.642006 -0.046756 2 1 0 3.283402 0.189882 -0.186077 3 1 0 3.065684 -1.615858 -0.089822 4 6 0 1.326268 -0.480300 0.043893 5 1 0 0.618958 -1.280925 0.187647 6 6 0 0.729275 0.905705 0.180267 7 1 0 0.722393 1.189113 1.231896 8 1 0 1.351227 1.620706 -0.351845 9 6 0 -0.708177 0.973714 -0.379787 10 1 0 -1.048461 2.004929 -0.300106 11 1 0 -0.705522 0.704811 -1.432723 12 6 0 -1.652617 0.079162 0.375450 13 1 0 -1.735520 0.306442 1.426934 14 6 0 -2.350124 -0.909855 -0.134671 15 1 0 -2.294890 -1.169823 -1.176920 16 1 0 -3.014375 -1.507794 0.460644 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132033 1.8825046 1.6173979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9148530509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.018002 0.003378 0.007768 Ang= 2.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722942. 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) = -231.688596423 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0015 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 -0.027046306 -0.002431038 0.007262933 2 1 0.002811587 -0.002229631 0.001461569 3 1 0.000696459 -0.001822351 0.000488190 4 6 0.028452399 -0.001508271 -0.007492327 5 1 -0.008359859 -0.002126839 0.000270372 6 6 -0.002257685 0.005950767 0.000038792 7 1 -0.000319976 0.002237156 0.000244940 8 1 0.002169802 -0.001012479 0.000839266 9 6 -0.000971871 0.003712966 -0.004660490 10 1 -0.000119677 0.001821397 0.001589926 11 1 0.000599261 -0.001605033 -0.000574030 12 6 0.005892199 -0.004982378 -0.002791277 13 1 -0.000091076 0.001177447 0.001158430 14 6 -0.001894065 0.004310539 0.003542950 15 1 0.000180388 -0.000542695 -0.000896230 16 1 0.000258422 -0.000949558 -0.000483013 ------------------------------------------------------------------- Cartesian Forces: Max 0.028452399 RMS 0.006384332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021435968 RMS 0.004085928 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.74D-02 DEPred=-3.22D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 8.4853D-01 3.6048D+00 Trust test= 8.53D-01 RLast= 1.20D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01272 0.02049 Eigenvalues --- 0.02629 0.02681 0.02683 0.03422 0.04008 Eigenvalues --- 0.04058 0.05335 0.05352 0.09100 0.09138 Eigenvalues --- 0.12703 0.12775 0.15227 0.15919 0.16000 Eigenvalues --- 0.16000 0.16010 0.16069 0.21283 0.21978 Eigenvalues --- 0.22064 0.23725 0.28245 0.28531 0.32119 Eigenvalues --- 0.36730 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37525 Eigenvalues --- 0.51658 0.62273 RFO step: Lambda=-5.54373514D-03 EMin= 2.36279531D-03 Quartic linear search produced a step of -0.00374. Iteration 1 RMS(Cart)= 0.04852114 RMS(Int)= 0.00277785 Iteration 2 RMS(Cart)= 0.00356447 RMS(Int)= 0.00120788 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00120785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03385 -0.00117 -0.00001 -0.00432 -0.00433 2.02952 R2 2.02955 0.00042 0.00000 -0.00073 -0.00073 2.02882 R3 2.46021 0.02144 0.00034 0.02768 0.02802 2.48824 R4 2.03701 -0.00346 0.00002 -0.01410 -0.01407 2.02294 R5 2.86342 0.00533 0.00030 0.00033 0.00063 2.86405 R6 2.05823 -0.00173 -0.00005 -0.00736 -0.00741 2.05083 R7 2.05381 -0.00175 -0.00004 -0.00695 -0.00699 2.04682 R8 2.91811 0.00417 0.00009 0.00429 0.00439 2.92250 R9 2.05759 -0.00118 -0.00004 -0.00665 -0.00669 2.05090 R10 2.05363 -0.00152 -0.00005 -0.00580 -0.00585 2.04778 R11 2.84250 0.00290 0.00013 0.01116 0.01130 2.85379 R12 2.03893 -0.00075 -0.00004 -0.00210 -0.00214 2.03680 R13 2.48187 0.00367 0.00005 0.01712 0.01717 2.49905 R14 2.03259 -0.00048 -0.00003 -0.00089 -0.00092 2.03167 R15 2.02929 -0.00030 -0.00001 -0.00151 -0.00151 2.02778 A1 2.02080 -0.00021 0.00010 0.00851 0.00510 2.02590 A2 2.12682 -0.00025 -0.00002 -0.00226 -0.00578 2.12104 A3 2.13043 0.00090 -0.00007 0.00844 0.00486 2.13529 A4 2.17307 -0.01435 -0.00055 -0.05706 -0.06054 2.11252 A5 2.10581 0.01495 -0.00013 0.05057 0.04759 2.15340 A6 1.99199 0.00015 -0.00016 0.02790 0.02496 2.01695 A7 1.90434 -0.00093 0.00002 -0.00252 -0.00247 1.90188 A8 1.90947 -0.00141 -0.00009 0.00885 0.00871 1.91817 A9 1.95454 0.00540 0.00010 0.00806 0.00812 1.96266 A10 1.88090 0.00048 0.00008 -0.00763 -0.00755 1.87335 A11 1.91011 -0.00239 -0.00007 -0.00923 -0.00930 1.90081 A12 1.90304 -0.00132 -0.00003 0.00186 0.00173 1.90476 A13 1.88188 0.00189 0.00009 0.01214 0.01223 1.89411 A14 1.91583 -0.00128 -0.00003 -0.00617 -0.00618 1.90965 A15 1.95647 0.00034 0.00000 -0.00719 -0.00718 1.94928 A16 1.88180 -0.00036 0.00007 -0.00544 -0.00534 1.87646 A17 1.90739 -0.00177 -0.00007 -0.00597 -0.00601 1.90138 A18 1.91862 0.00114 -0.00006 0.01256 0.01250 1.93112 A19 1.99575 0.00286 0.00020 0.01669 0.01688 2.01262 A20 2.19726 -0.00272 -0.00017 -0.01599 -0.01617 2.18109 A21 2.09018 -0.00014 -0.00002 -0.00069 -0.00071 2.08946 A22 2.13070 -0.00055 -0.00009 -0.00158 -0.00167 2.12903 A23 2.13235 -0.00077 -0.00008 -0.00553 -0.00561 2.12674 A24 2.02013 0.00132 0.00017 0.00710 0.00727 2.02740 D1 -3.13672 0.00042 0.00259 0.02150 0.02634 -3.11039 D2 -0.17317 0.00597 0.00046 0.17820 0.17627 0.00310 D3 0.11820 -0.00441 0.00240 -0.14062 -0.13583 -0.01763 D4 3.08175 0.00114 0.00027 0.01609 0.01411 3.09586 D5 -1.49553 -0.00219 0.00110 -0.15810 -0.15865 -1.65418 D6 0.55829 -0.00297 0.00115 -0.16366 -0.16420 0.39409 D7 2.67026 -0.00206 0.00111 -0.15000 -0.15051 2.51975 D8 1.48545 0.00119 -0.00099 -0.02540 -0.02473 1.46072 D9 -2.74392 0.00042 -0.00093 -0.03096 -0.03028 -2.77420 D10 -0.63194 0.00132 -0.00098 -0.01730 -0.01660 -0.64854 D11 -3.08637 0.00008 -0.00009 0.02483 0.02471 -3.06166 D12 -1.04081 0.00003 0.00003 0.02187 0.02187 -1.01894 D13 1.09667 0.00082 -0.00007 0.02862 0.02855 1.12523 D14 1.08274 -0.00065 -0.00013 0.02903 0.02891 1.11165 D15 3.12831 -0.00070 -0.00001 0.02607 0.02607 -3.12881 D16 -1.01739 0.00009 -0.00010 0.03283 0.03275 -0.98464 D17 -0.97069 0.00091 -0.00017 0.04246 0.04229 -0.92840 D18 1.07488 0.00086 -0.00005 0.03950 0.03944 1.11432 D19 -3.07082 0.00164 -0.00014 0.04625 0.04613 -3.02470 D20 1.03943 0.00061 0.00002 0.00183 0.00186 1.04129 D21 -2.10401 0.00070 0.00002 0.00758 0.00764 -2.09637 D22 -1.04582 -0.00079 -0.00005 -0.00485 -0.00492 -1.05074 D23 2.09393 -0.00071 -0.00005 0.00091 0.00086 2.09478 D24 -3.10786 0.00002 -0.00006 -0.00208 -0.00216 -3.11002 D25 0.03189 0.00011 -0.00006 0.00367 0.00362 0.03550 D26 0.00373 -0.00025 -0.00001 -0.00952 -0.00951 -0.00578 D27 -3.13362 -0.00023 -0.00003 -0.00683 -0.00685 -3.14047 D28 -3.13980 -0.00016 -0.00001 -0.00346 -0.00348 3.13991 D29 0.00604 -0.00014 -0.00003 -0.00078 -0.00082 0.00522 Item Value Threshold Converged? Maximum Force 0.021436 0.000450 NO RMS Force 0.004086 0.000300 NO Maximum Displacement 0.132937 0.001800 NO RMS Displacement 0.048229 0.001200 NO Predicted change in Energy=-3.220600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.745292 -0.799835 1.214050 2 1 0 -4.059379 -1.274190 0.303136 3 1 0 -4.319805 -1.033722 2.090325 4 6 0 -2.684231 -0.021206 1.254480 5 1 0 -2.361705 0.425023 2.172528 6 6 0 -1.823105 0.278322 0.043792 7 1 0 -0.986182 -0.412352 0.026572 8 1 0 -2.393100 0.117338 -0.863050 9 6 0 -1.278374 1.725719 0.049947 10 1 0 -0.742144 1.896274 -0.878073 11 1 0 -2.107677 2.422579 0.080191 12 6 0 -0.340179 1.963939 1.209099 13 1 0 0.530688 1.329410 1.235069 14 6 0 -0.521647 2.867266 2.157736 15 1 0 -1.375971 3.519892 2.166728 16 1 0 0.179612 2.994813 2.959864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073978 0.000000 3 H 1.073605 1.822003 0.000000 4 C 1.316718 2.089511 2.097363 0.000000 5 H 2.081651 3.043690 2.443123 1.070493 0.000000 6 C 2.495341 2.734680 3.484719 1.515592 2.200711 7 H 3.028684 3.203715 3.969662 2.131695 2.682981 8 H 2.642720 2.464310 3.709387 2.141934 3.051293 9 C 3.717423 4.098480 4.585625 2.545403 2.714916 10 H 4.545864 4.738263 5.495082 3.463555 3.754161 11 H 3.788320 4.186280 4.569482 2.771904 2.903900 12 C 4.385574 5.013850 5.059640 3.072041 2.717172 13 H 4.776832 5.358726 5.462887 3.487154 3.172173 14 C 4.972932 5.753846 5.445021 3.719665 3.057872 15 H 5.018098 5.801454 5.422859 3.883698 3.248064 16 H 5.731675 6.576598 6.101635 4.495142 3.698921 6 7 8 9 10 6 C 0.000000 7 H 1.085250 0.000000 8 H 1.083130 1.746830 0.000000 9 C 1.546520 2.158070 2.159413 0.000000 10 H 2.153156 2.491524 2.427034 1.085289 0.000000 11 H 2.163363 3.049173 2.507051 1.083638 1.749270 12 C 2.529489 2.731748 3.452277 1.510163 2.126603 13 H 2.839765 2.606740 3.797335 2.198700 2.531167 14 C 3.586807 3.938724 4.493282 2.513671 3.194931 15 H 3.900584 4.493856 4.668134 2.776570 3.508373 16 H 4.460233 4.644572 5.432622 3.493414 4.097095 11 12 13 14 15 11 H 0.000000 12 C 2.146819 0.000000 13 H 3.080541 1.077827 0.000000 14 C 2.651308 1.322438 2.079357 0.000000 15 H 2.468426 2.100216 3.049844 1.075114 0.000000 16 H 3.721783 2.097156 2.423168 1.073053 1.823352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626024 -0.650515 -0.089567 2 1 0 3.307631 0.170079 -0.213928 3 1 0 3.061561 -1.631733 -0.101614 4 6 0 1.341028 -0.452695 0.118762 5 1 0 0.673253 -1.275613 0.269891 6 6 0 0.711243 0.923587 0.197736 7 1 0 0.654544 1.226417 1.238335 8 1 0 1.335947 1.644911 -0.314716 9 6 0 -0.709291 0.959000 -0.412637 10 1 0 -1.065889 1.983911 -0.396904 11 1 0 -0.664004 0.645356 -1.448904 12 6 0 -1.672182 0.092988 0.364187 13 1 0 -1.798496 0.359653 1.400839 14 6 0 -2.338575 -0.934797 -0.134232 15 1 0 -2.241355 -1.231696 -1.162954 16 1 0 -3.012671 -1.516701 0.464454 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3742770 1.8714447 1.6084654 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1520337232 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008800 0.002158 -0.002820 Ang= 1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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) = -231.691442472 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.001824047 -0.001613779 0.002381129 2 1 -0.001640169 0.000893193 -0.000871468 3 1 -0.000214441 0.001544780 0.000142102 4 6 -0.001176968 -0.002567146 -0.006764396 5 1 -0.000086047 0.000648408 0.003079646 6 6 -0.001086917 0.000095360 0.002266434 7 1 0.002057003 -0.000167200 -0.000035821 8 1 -0.000651091 -0.001147408 -0.000364912 9 6 0.000769932 0.000766013 0.000661291 10 1 0.000523844 0.000006080 -0.001008914 11 1 0.000071798 0.000563024 0.001117409 12 6 -0.001524114 0.006057354 0.004847721 13 1 -0.000391179 0.000475669 0.000075072 14 6 0.001004968 -0.004606656 -0.005069781 15 1 0.000128863 -0.000646274 -0.000558058 16 1 0.000390470 -0.000301417 0.000102547 ------------------------------------------------------------------- Cartesian Forces: Max 0.006764396 RMS 0.002095234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007966725 RMS 0.001414779 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.85D-03 DEPred=-3.22D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 1.4270D+00 1.1497D+00 Trust test= 8.84D-01 RLast= 3.83D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00238 0.01262 0.02125 Eigenvalues --- 0.02681 0.02682 0.03022 0.03533 0.04035 Eigenvalues --- 0.04056 0.05337 0.05350 0.09080 0.09172 Eigenvalues --- 0.12739 0.12820 0.14715 0.15811 0.16000 Eigenvalues --- 0.16000 0.16049 0.16207 0.20004 0.21622 Eigenvalues --- 0.22181 0.22877 0.28359 0.28509 0.31660 Eigenvalues --- 0.36863 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37278 0.38220 Eigenvalues --- 0.55981 0.58812 RFO step: Lambda=-1.45658306D-03 EMin= 2.26491194D-03 Quartic linear search produced a step of 0.05103. Iteration 1 RMS(Cart)= 0.09998323 RMS(Int)= 0.00509604 Iteration 2 RMS(Cart)= 0.00771730 RMS(Int)= 0.00017498 Iteration 3 RMS(Cart)= 0.00002816 RMS(Int)= 0.00017324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00082 -0.00022 0.00166 0.00144 2.03096 R2 2.02882 -0.00011 -0.00004 -0.00058 -0.00062 2.02820 R3 2.48824 -0.00051 0.00143 -0.00134 0.00009 2.48833 R4 2.02294 0.00289 -0.00072 0.00526 0.00455 2.02748 R5 2.86405 -0.00067 0.00003 -0.00675 -0.00671 2.85734 R6 2.05083 0.00169 -0.00038 0.00382 0.00344 2.05426 R7 2.04682 0.00082 -0.00036 0.00149 0.00113 2.04795 R8 2.92250 0.00251 0.00022 0.00777 0.00800 2.93050 R9 2.05090 0.00112 -0.00034 0.00221 0.00187 2.05277 R10 2.04778 0.00034 -0.00030 0.00044 0.00014 2.04792 R11 2.85379 -0.00055 0.00058 -0.00154 -0.00096 2.85283 R12 2.03680 -0.00059 -0.00011 -0.00158 -0.00169 2.03511 R13 2.49905 -0.00797 0.00088 -0.01240 -0.01153 2.48752 R14 2.03167 -0.00050 -0.00005 -0.00119 -0.00124 2.03043 R15 2.02778 0.00030 -0.00008 0.00061 0.00054 2.02831 A1 2.02590 0.00028 0.00026 0.00284 0.00239 2.02829 A2 2.12104 0.00120 -0.00030 0.00690 0.00589 2.12693 A3 2.13529 -0.00138 0.00025 -0.00694 -0.00740 2.12789 A4 2.11252 -0.00315 -0.00309 -0.02171 -0.02504 2.08749 A5 2.15340 0.00381 0.00243 0.02098 0.02318 2.17657 A6 2.01695 -0.00064 0.00127 0.00113 0.00217 2.01912 A7 1.90188 0.00071 -0.00013 0.00861 0.00849 1.91036 A8 1.91817 -0.00106 0.00044 -0.00774 -0.00729 1.91088 A9 1.96266 0.00064 0.00041 0.00121 0.00162 1.96428 A10 1.87335 0.00010 -0.00039 -0.00110 -0.00147 1.87187 A11 1.90081 -0.00079 -0.00047 -0.00303 -0.00352 1.89730 A12 1.90476 0.00038 0.00009 0.00199 0.00207 1.90683 A13 1.89411 -0.00062 0.00062 -0.00107 -0.00044 1.89366 A14 1.90965 -0.00002 -0.00032 0.00107 0.00077 1.91042 A15 1.94928 0.00179 -0.00037 0.00584 0.00547 1.95475 A16 1.87646 0.00046 -0.00027 0.00198 0.00170 1.87816 A17 1.90138 -0.00043 -0.00031 -0.00081 -0.00112 1.90026 A18 1.93112 -0.00122 0.00064 -0.00705 -0.00642 1.92470 A19 2.01262 0.00002 0.00086 0.00116 0.00202 2.01464 A20 2.18109 0.00029 -0.00083 0.00026 -0.00057 2.18052 A21 2.08946 -0.00031 -0.00004 -0.00142 -0.00145 2.08801 A22 2.12903 -0.00068 -0.00009 -0.00353 -0.00362 2.12541 A23 2.12674 -0.00007 -0.00029 -0.00064 -0.00093 2.12581 A24 2.02740 0.00075 0.00037 0.00419 0.00456 2.03196 D1 -3.11039 -0.00190 0.00134 -0.05415 -0.05258 3.12022 D2 0.00310 -0.00126 0.00900 -0.03646 -0.02769 -0.02459 D3 -0.01763 0.00081 -0.00693 0.01728 0.01057 -0.00706 D4 3.09586 0.00146 0.00072 0.03497 0.03546 3.13132 D5 -1.65418 -0.00096 -0.00810 -0.19315 -0.20139 -1.85556 D6 0.39409 -0.00103 -0.00838 -0.19389 -0.20243 0.19166 D7 2.51975 -0.00086 -0.00768 -0.19602 -0.20387 2.31588 D8 1.46072 -0.00039 -0.00126 -0.17670 -0.17780 1.28293 D9 -2.77420 -0.00046 -0.00155 -0.17745 -0.17884 -2.95304 D10 -0.64854 -0.00029 -0.00085 -0.17958 -0.18028 -0.82881 D11 -3.06166 0.00066 0.00126 0.05287 0.05413 -3.00753 D12 -1.01894 0.00085 0.00112 0.05523 0.05634 -0.96259 D13 1.12523 0.00050 0.00146 0.05097 0.05242 1.17765 D14 1.11165 -0.00010 0.00148 0.04332 0.04480 1.15646 D15 -3.12881 0.00009 0.00133 0.04568 0.04701 -3.08180 D16 -0.98464 -0.00026 0.00167 0.04142 0.04309 -0.94155 D17 -0.92840 0.00001 0.00216 0.04523 0.04739 -0.88101 D18 1.11432 0.00020 0.00201 0.04759 0.04960 1.16393 D19 -3.02470 -0.00015 0.00235 0.04333 0.04568 -2.97902 D20 1.04129 -0.00006 0.00009 0.00966 0.00976 1.05105 D21 -2.09637 -0.00008 0.00039 0.00911 0.00950 -2.08687 D22 -1.05074 -0.00012 -0.00025 0.00787 0.00762 -1.04311 D23 2.09478 -0.00014 0.00004 0.00732 0.00737 2.10215 D24 -3.11002 0.00030 -0.00011 0.01011 0.00999 -3.10003 D25 0.03550 0.00028 0.00018 0.00955 0.00973 0.04523 D26 -0.00578 0.00007 -0.00049 0.00132 0.00083 -0.00494 D27 -3.14047 -0.00004 -0.00035 -0.00155 -0.00190 3.14082 D28 3.13991 0.00004 -0.00018 0.00074 0.00056 3.14047 D29 0.00522 -0.00006 -0.00004 -0.00213 -0.00217 0.00304 Item Value Threshold Converged? Maximum Force 0.007967 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.382777 0.001800 NO RMS Displacement 0.100704 0.001200 NO Predicted change in Energy=-8.945458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.782783 -0.742764 1.195824 2 1 0 -4.198819 -1.071632 0.261040 3 1 0 -4.360159 -0.959743 2.074166 4 6 0 -2.637269 -0.096367 1.257795 5 1 0 -2.265089 0.232597 2.208781 6 6 0 -1.767881 0.231155 0.064834 7 1 0 -0.893978 -0.415385 0.065274 8 1 0 -2.316076 0.029913 -0.848101 9 6 0 -1.294133 1.707768 0.061884 10 1 0 -0.794684 1.907611 -0.881840 11 1 0 -2.155017 2.363234 0.122482 12 6 0 -0.336075 1.996549 1.192275 13 1 0 0.571554 1.416911 1.188711 14 6 0 -0.540897 2.879254 2.147065 15 1 0 -1.433279 3.476570 2.183494 16 1 0 0.176093 3.043600 2.928709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074738 0.000000 3 H 1.073278 1.823726 0.000000 4 C 1.316765 2.093585 2.092899 0.000000 5 H 2.069011 3.038753 2.414355 1.072899 0.000000 6 C 2.507487 2.764998 3.489349 1.512039 2.200848 7 H 3.119378 3.375050 4.043066 2.136105 2.625729 8 H 2.631708 2.447104 3.700991 2.133989 3.064018 9 C 3.672099 4.025163 4.534910 2.547376 2.779938 10 H 4.502212 4.665855 5.447228 3.462526 3.810473 11 H 3.667275 3.999329 4.440033 2.751571 2.984020 12 C 4.402686 5.020132 5.070566 3.111283 2.804622 13 H 4.860504 5.459843 5.545656 3.548427 3.238779 14 C 4.953150 5.704997 5.415715 3.746986 3.159342 15 H 4.929345 5.659522 5.315961 3.882318 3.349016 16 H 5.745619 6.572021 6.110202 4.535015 3.792019 6 7 8 9 10 6 C 0.000000 7 H 1.087070 0.000000 8 H 1.083728 1.747829 0.000000 9 C 1.550752 2.160536 2.165095 0.000000 10 H 2.157268 2.510616 2.416924 1.086278 0.000000 11 H 2.167708 3.051920 2.532263 1.083711 1.751217 12 C 2.537283 2.720075 3.457050 1.509653 2.126073 13 H 2.853432 2.601385 3.796153 2.198892 2.528750 14 C 3.585193 3.913204 4.499003 2.507534 3.191045 15 H 3.890167 4.463745 4.674328 2.765728 3.502243 16 H 4.459895 4.616155 5.436682 3.487793 4.093063 11 12 13 14 15 11 H 0.000000 12 C 2.141837 0.000000 13 H 3.076778 1.076932 0.000000 14 C 2.640189 1.316338 2.072302 0.000000 15 H 2.451162 2.092088 3.041569 1.074457 0.000000 16 H 3.711049 2.091372 2.414560 1.073337 1.825619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612652 -0.652554 -0.131894 2 1 0 3.260029 0.140436 -0.459205 3 1 0 3.038730 -1.637550 -0.118955 4 6 0 1.362944 -0.429942 0.218168 5 1 0 0.742827 -1.251601 0.520562 6 6 0 0.703004 0.930365 0.235668 7 1 0 0.583443 1.261598 1.264119 8 1 0 1.343783 1.649437 -0.261126 9 6 0 -0.687858 0.925316 -0.450122 10 1 0 -1.040012 1.950353 -0.522835 11 1 0 -0.591925 0.539298 -1.458198 12 6 0 -1.698220 0.115669 0.326211 13 1 0 -1.888530 0.454061 1.330729 14 6 0 -2.332056 -0.941595 -0.135512 15 1 0 -2.169365 -1.308307 -1.132263 16 1 0 -3.041778 -1.481276 0.462059 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3295672 1.8662710 1.6134226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0468309719 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013761 0.002979 -0.000582 Ang= 1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722929. 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) = -231.692362200 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000212873 0.001834960 -0.001527217 2 1 0.000149993 -0.000812369 0.000006244 3 1 0.000221321 0.000120607 0.000252426 4 6 -0.000227125 -0.000382078 -0.000968618 5 1 0.001658376 0.000110325 0.001413572 6 6 -0.001447791 -0.000753717 0.000351602 7 1 0.000548005 0.000193495 0.000478721 8 1 -0.000163392 -0.000400109 -0.000571591 9 6 0.000150784 0.000439842 0.000426569 10 1 0.000087314 -0.000359813 -0.000476035 11 1 -0.000177110 0.000001363 0.000328176 12 6 -0.000702021 -0.000029011 0.000060035 13 1 0.000100357 -0.000183697 -0.000247751 14 6 0.000044042 0.000059460 0.000282553 15 1 -0.000028466 0.000004634 0.000119737 16 1 -0.000001415 0.000156108 0.000071577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834960 RMS 0.000611564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001862055 RMS 0.000518415 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -9.20D-04 DEPred=-8.95D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 1.9336D+00 1.4944D+00 Trust test= 1.03D+00 RLast= 4.98D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00237 0.00253 0.01260 0.02069 Eigenvalues --- 0.02681 0.02683 0.03035 0.03789 0.04006 Eigenvalues --- 0.04356 0.05335 0.05352 0.09164 0.09189 Eigenvalues --- 0.12790 0.12835 0.15004 0.15801 0.16000 Eigenvalues --- 0.16002 0.16051 0.16121 0.19974 0.21626 Eigenvalues --- 0.22113 0.23725 0.28296 0.28366 0.32545 Eigenvalues --- 0.36854 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37318 0.37465 Eigenvalues --- 0.56357 0.59566 RFO step: Lambda=-4.30668645D-04 EMin= 1.72416584D-03 Quartic linear search produced a step of 0.27747. Iteration 1 RMS(Cart)= 0.09525728 RMS(Int)= 0.00428696 Iteration 2 RMS(Cart)= 0.00671364 RMS(Int)= 0.00004589 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00004298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 0.00019 0.00040 0.00058 0.00098 2.03194 R2 2.02820 0.00006 -0.00017 0.00027 0.00010 2.02830 R3 2.48833 -0.00064 0.00002 -0.00070 -0.00068 2.48765 R4 2.02748 0.00186 0.00126 0.00617 0.00743 2.03492 R5 2.85734 -0.00175 -0.00186 -0.00636 -0.00822 2.84912 R6 2.05426 0.00033 0.00095 0.00096 0.00191 2.05618 R7 2.04795 0.00064 0.00031 0.00205 0.00237 2.05031 R8 2.93050 -0.00008 0.00222 -0.00019 0.00203 2.93252 R9 2.05277 0.00039 0.00052 0.00124 0.00176 2.05453 R10 2.04792 0.00016 0.00004 0.00049 0.00052 2.04844 R11 2.85283 -0.00016 -0.00027 -0.00048 -0.00074 2.85209 R12 2.03511 0.00018 -0.00047 0.00060 0.00013 2.03524 R13 2.48752 0.00049 -0.00320 0.00133 -0.00187 2.48565 R14 2.03043 0.00003 -0.00034 0.00008 -0.00026 2.03017 R15 2.02831 0.00008 0.00015 0.00024 0.00038 2.02870 A1 2.02829 0.00010 0.00066 0.00076 0.00124 2.02953 A2 2.12693 0.00051 0.00163 0.00399 0.00545 2.13238 A3 2.12789 -0.00061 -0.00205 -0.00438 -0.00661 2.12128 A4 2.08749 0.00112 -0.00695 0.00811 0.00107 2.08856 A5 2.17657 -0.00074 0.00643 -0.00445 0.00188 2.17845 A6 2.01912 -0.00038 0.00060 -0.00362 -0.00312 2.01600 A7 1.91036 0.00045 0.00235 -0.00032 0.00201 1.91237 A8 1.91088 0.00068 -0.00202 0.00499 0.00297 1.91385 A9 1.96428 -0.00182 0.00045 -0.01085 -0.01041 1.95387 A10 1.87187 -0.00013 -0.00041 0.00418 0.00377 1.87564 A11 1.89730 0.00040 -0.00098 -0.00046 -0.00145 1.89585 A12 1.90683 0.00049 0.00057 0.00312 0.00370 1.91053 A13 1.89366 -0.00021 -0.00012 -0.00115 -0.00127 1.89239 A14 1.91042 0.00002 0.00021 -0.00239 -0.00219 1.90823 A15 1.95475 -0.00027 0.00152 -0.00223 -0.00072 1.95403 A16 1.87816 0.00015 0.00047 0.00378 0.00425 1.88242 A17 1.90026 0.00041 -0.00031 0.00508 0.00477 1.90503 A18 1.92470 -0.00007 -0.00178 -0.00276 -0.00455 1.92016 A19 2.01464 -0.00045 0.00056 -0.00292 -0.00235 2.01229 A20 2.18052 0.00037 -0.00016 0.00195 0.00179 2.18232 A21 2.08801 0.00008 -0.00040 0.00096 0.00056 2.08857 A22 2.12541 0.00003 -0.00100 0.00016 -0.00084 2.12457 A23 2.12581 0.00012 -0.00026 0.00091 0.00065 2.12646 A24 2.03196 -0.00016 0.00127 -0.00107 0.00020 2.03216 D1 3.12022 0.00063 -0.01459 0.02271 0.00814 3.12836 D2 -0.02459 0.00072 -0.00768 0.04030 0.03260 0.00801 D3 -0.00706 -0.00007 0.00293 -0.00871 -0.00576 -0.01281 D4 3.13132 0.00002 0.00984 0.00888 0.01870 -3.13317 D5 -1.85556 -0.00072 -0.05588 -0.13962 -0.19551 -2.05107 D6 0.19166 -0.00022 -0.05617 -0.13185 -0.18803 0.00363 D7 2.31588 -0.00034 -0.05657 -0.13164 -0.18822 2.12767 D8 1.28293 -0.00063 -0.04933 -0.12263 -0.17195 1.11097 D9 -2.95304 -0.00013 -0.04962 -0.11486 -0.16447 -3.11751 D10 -0.82881 -0.00024 -0.05002 -0.11465 -0.16466 -0.99348 D11 -3.00753 -0.00008 0.01502 -0.01533 -0.00030 -3.00783 D12 -0.96259 -0.00001 0.01563 -0.01279 0.00285 -0.95974 D13 1.17765 -0.00028 0.01455 -0.01951 -0.00495 1.17270 D14 1.15646 0.00026 0.01243 -0.00755 0.00487 1.16132 D15 -3.08180 0.00033 0.01304 -0.00502 0.00802 -3.07378 D16 -0.94155 0.00006 0.01196 -0.01173 0.00022 -0.94133 D17 -0.88101 -0.00009 0.01315 -0.01403 -0.00089 -0.88190 D18 1.16393 -0.00002 0.01376 -0.01150 0.00226 1.16619 D19 -2.97902 -0.00029 0.01267 -0.01821 -0.00554 -2.98455 D20 1.05105 0.00010 0.00271 0.03321 0.03592 1.08697 D21 -2.08687 0.00010 0.00264 0.03300 0.03564 -2.05124 D22 -1.04311 0.00026 0.00212 0.03268 0.03479 -1.00832 D23 2.10215 0.00025 0.00204 0.03246 0.03451 2.13666 D24 -3.10003 -0.00012 0.00277 0.02665 0.02943 -3.07061 D25 0.04523 -0.00012 0.00270 0.02644 0.02914 0.07437 D26 -0.00494 0.00007 0.00023 0.00309 0.00332 -0.00162 D27 3.14082 0.00006 -0.00053 0.00271 0.00218 -3.14018 D28 3.14047 0.00007 0.00016 0.00287 0.00303 -3.13969 D29 0.00304 0.00006 -0.00060 0.00249 0.00189 0.00493 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.407742 0.001800 NO RMS Displacement 0.096245 0.001200 NO Predicted change in Energy=-3.173925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792050 -0.640989 1.203705 2 1 0 -4.279730 -0.855865 0.269801 3 1 0 -4.353791 -0.853729 2.093215 4 6 0 -2.574306 -0.144216 1.260632 5 1 0 -2.129140 0.067128 2.218091 6 6 0 -1.724620 0.191454 0.061265 7 1 0 -0.828013 -0.424987 0.065764 8 1 0 -2.271162 -0.035311 -0.848158 9 6 0 -1.299840 1.683971 0.050781 10 1 0 -0.810655 1.895391 -0.896859 11 1 0 -2.183149 2.308953 0.115539 12 6 0 -0.352951 2.009187 1.180162 13 1 0 0.586889 1.483677 1.158494 14 6 0 -0.600787 2.860125 2.152081 15 1 0 -1.527540 3.400742 2.207059 16 1 0 0.112354 3.053741 2.930818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075258 0.000000 3 H 1.073331 1.824918 0.000000 4 C 1.316406 2.096822 2.088820 0.000000 5 H 2.072601 3.045125 2.410942 1.076831 0.000000 6 C 2.504475 2.769287 3.483356 1.507688 2.197952 7 H 3.182308 3.484486 4.089681 2.134498 2.562737 8 H 2.624897 2.440796 3.695785 2.133250 3.071245 9 C 3.598025 3.921541 4.465207 2.535798 2.828278 10 H 4.442331 4.578753 5.389992 3.453292 3.844979 11 H 3.531972 3.799410 4.315721 2.735376 3.073991 12 C 4.341818 4.945389 5.003666 3.094840 2.829088 13 H 4.867377 5.472404 5.545042 3.557193 3.241323 14 C 4.831291 5.557533 5.280266 3.703447 3.184502 15 H 4.740287 5.426437 5.108932 3.815517 3.387481 16 H 5.646089 6.454179 5.993025 4.498287 3.801596 6 7 8 9 10 6 C 0.000000 7 H 1.088083 0.000000 8 H 1.084980 1.752080 0.000000 9 C 1.551824 2.161146 2.169675 0.000000 10 H 2.157947 2.512190 2.421376 1.087208 0.000000 11 H 2.167256 3.051770 2.536145 1.083988 1.754914 12 C 2.537235 2.718965 3.460287 1.509260 2.129897 13 H 2.866501 2.615149 3.808206 2.197019 2.519348 14 C 3.571599 3.898245 4.491674 2.507483 3.204807 15 H 3.865592 4.439672 4.657659 2.765625 3.523395 16 H 4.449887 4.603734 5.431763 3.487860 4.104245 11 12 13 14 15 11 H 0.000000 12 C 2.138435 0.000000 13 H 3.072775 1.077001 0.000000 14 C 2.637264 1.315349 2.071811 0.000000 15 H 2.448731 2.090598 3.040631 1.074318 0.000000 16 H 3.708077 2.091027 2.414832 1.073540 1.825784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543525 -0.683579 -0.177298 2 1 0 3.157932 0.058487 -0.654812 3 1 0 2.953654 -1.673690 -0.118006 4 6 0 1.353494 -0.400892 0.309363 5 1 0 0.767087 -1.178487 0.768751 6 6 0 0.702828 0.958169 0.257320 7 1 0 0.543403 1.324928 1.269247 8 1 0 1.362200 1.659543 -0.243164 9 6 0 -0.663838 0.919209 -0.476751 10 1 0 -1.015963 1.940182 -0.601832 11 1 0 -0.529180 0.490866 -1.463372 12 6 0 -1.695344 0.130465 0.292498 13 1 0 -1.946211 0.524438 1.262953 14 6 0 -2.279206 -0.967928 -0.135030 15 1 0 -2.052738 -1.390714 -1.096344 16 1 0 -3.008938 -1.488220 0.455965 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0239803 1.9263356 1.6559386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6360877673 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012895 0.002054 0.000307 Ang= 1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692639494 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000076983 0.000111313 -0.000299395 2 1 0.000447912 -0.000042918 0.000211714 3 1 -0.000331749 -0.000070127 -0.000043464 4 6 -0.000015709 0.000929321 0.001799178 5 1 -0.000161213 -0.000556196 -0.001138184 6 6 0.000042372 -0.001424700 -0.000514019 7 1 -0.000351380 0.000383087 -0.000085442 8 1 0.000346258 0.000313661 0.000174653 9 6 -0.000421254 0.000874036 0.000008189 10 1 -0.000030267 0.000025280 0.000428094 11 1 -0.000100257 -0.000383386 -0.000333296 12 6 0.000717448 -0.001076162 -0.001328206 13 1 0.000225600 -0.000084047 -0.000027917 14 6 -0.000262213 0.000800714 0.001006968 15 1 -0.000016846 0.000235757 0.000098387 16 1 -0.000165685 -0.000035632 0.000042739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799178 RMS 0.000572568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001579603 RMS 0.000345133 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.77D-04 DEPred=-3.17D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.5132D+00 1.3469D+00 Trust test= 8.74D-01 RLast= 4.49D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00256 0.01263 0.02062 Eigenvalues --- 0.02681 0.02695 0.03059 0.03780 0.04054 Eigenvalues --- 0.04406 0.05344 0.05371 0.09068 0.09132 Eigenvalues --- 0.12739 0.12927 0.14913 0.15852 0.16000 Eigenvalues --- 0.16002 0.16054 0.16390 0.20218 0.21631 Eigenvalues --- 0.22084 0.23317 0.28215 0.28369 0.32635 Eigenvalues --- 0.36860 0.37222 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37300 0.38646 Eigenvalues --- 0.56640 0.59193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.57660580D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01765 -0.01765 Iteration 1 RMS(Cart)= 0.01360310 RMS(Int)= 0.00006660 Iteration 2 RMS(Cart)= 0.00010368 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00038 0.00002 -0.00095 -0.00094 2.03101 R2 2.02830 0.00015 0.00000 0.00042 0.00042 2.02872 R3 2.48765 -0.00017 -0.00001 -0.00032 -0.00033 2.48731 R4 2.03492 -0.00119 0.00013 -0.00277 -0.00264 2.03227 R5 2.84912 0.00033 -0.00015 0.00143 0.00129 2.85041 R6 2.05618 -0.00051 0.00003 -0.00131 -0.00127 2.05491 R7 2.05031 -0.00039 0.00004 -0.00097 -0.00093 2.04939 R8 2.93252 0.00033 0.00004 0.00125 0.00129 2.93381 R9 2.05453 -0.00038 0.00003 -0.00097 -0.00094 2.05358 R10 2.04844 -0.00016 0.00001 -0.00042 -0.00041 2.04803 R11 2.85209 0.00012 -0.00001 0.00046 0.00045 2.85254 R12 2.03524 0.00024 0.00000 0.00062 0.00062 2.03586 R13 2.48565 0.00158 -0.00003 0.00280 0.00276 2.48841 R14 2.03017 0.00014 0.00000 0.00033 0.00033 2.03050 R15 2.02870 -0.00009 0.00001 -0.00022 -0.00021 2.02849 A1 2.02953 -0.00004 0.00002 -0.00012 -0.00009 2.02944 A2 2.13238 -0.00053 0.00010 -0.00313 -0.00304 2.12934 A3 2.12128 0.00057 -0.00012 0.00325 0.00313 2.12441 A4 2.08856 0.00062 0.00002 0.00397 0.00399 2.09254 A5 2.17845 -0.00083 0.00003 -0.00456 -0.00453 2.17393 A6 2.01600 0.00021 -0.00006 0.00065 0.00059 2.01658 A7 1.91237 0.00021 0.00004 0.00277 0.00280 1.91517 A8 1.91385 0.00029 0.00005 0.00133 0.00138 1.91523 A9 1.95387 -0.00036 -0.00018 -0.00203 -0.00221 1.95166 A10 1.87564 -0.00003 0.00007 0.00053 0.00059 1.87623 A11 1.89585 0.00008 -0.00003 0.00052 0.00050 1.89634 A12 1.91053 -0.00018 0.00007 -0.00303 -0.00296 1.90757 A13 1.89239 0.00023 -0.00002 0.00008 0.00005 1.89244 A14 1.90823 -0.00030 -0.00004 -0.00166 -0.00170 1.90653 A15 1.95403 -0.00020 -0.00001 -0.00073 -0.00075 1.95328 A16 1.88242 -0.00003 0.00008 0.00000 0.00008 1.88249 A17 1.90503 -0.00021 0.00008 -0.00280 -0.00272 1.90231 A18 1.92016 0.00052 -0.00008 0.00506 0.00498 1.92514 A19 2.01229 0.00006 -0.00004 0.00022 0.00018 2.01247 A20 2.18232 -0.00011 0.00003 -0.00050 -0.00047 2.18185 A21 2.08857 0.00006 0.00001 0.00026 0.00027 2.08885 A22 2.12457 0.00018 -0.00001 0.00100 0.00098 2.12555 A23 2.12646 0.00001 0.00001 0.00006 0.00007 2.12653 A24 2.03216 -0.00019 0.00000 -0.00106 -0.00105 2.03110 D1 3.12836 0.00026 0.00014 0.00626 0.00640 3.13477 D2 0.00801 0.00010 0.00058 0.00269 0.00327 0.01128 D3 -0.01281 0.00013 -0.00010 0.00583 0.00572 -0.00709 D4 -3.13317 -0.00003 0.00033 0.00226 0.00259 -3.13058 D5 -2.05107 -0.00004 -0.00345 -0.01837 -0.02182 -2.07289 D6 0.00363 0.00022 -0.00332 -0.01531 -0.01863 -0.01499 D7 2.12767 -0.00005 -0.00332 -0.01958 -0.02290 2.10476 D8 1.11097 -0.00020 -0.00304 -0.02184 -0.02488 1.08610 D9 -3.11751 0.00006 -0.00290 -0.01878 -0.02168 -3.13919 D10 -0.99348 -0.00021 -0.00291 -0.02305 -0.02596 -1.01944 D11 -3.00783 0.00000 -0.00001 0.01398 0.01397 -2.99386 D12 -0.95974 -0.00008 0.00005 0.01310 0.01315 -0.94659 D13 1.17270 0.00024 -0.00009 0.01788 0.01779 1.19048 D14 1.16132 -0.00009 0.00009 0.01146 0.01154 1.17287 D15 -3.07378 -0.00017 0.00014 0.01058 0.01072 -3.06306 D16 -0.94133 0.00015 0.00000 0.01535 0.01536 -0.92598 D17 -0.88190 0.00000 -0.00002 0.01222 0.01221 -0.86969 D18 1.16619 -0.00007 0.00004 0.01134 0.01139 1.17758 D19 -2.98455 0.00024 -0.00010 0.01612 0.01602 -2.96853 D20 1.08697 0.00003 0.00063 -0.00333 -0.00270 1.08427 D21 -2.05124 0.00008 0.00063 0.00013 0.00076 -2.05048 D22 -1.00832 0.00001 0.00061 -0.00110 -0.00048 -1.00880 D23 2.13666 0.00006 0.00061 0.00237 0.00297 2.13963 D24 -3.07061 -0.00012 0.00052 -0.00240 -0.00188 -3.07248 D25 0.07437 -0.00008 0.00051 0.00106 0.00158 0.07595 D26 -0.00162 -0.00012 0.00006 -0.00529 -0.00523 -0.00685 D27 -3.14018 -0.00012 0.00004 -0.00552 -0.00548 3.13752 D28 -3.13969 -0.00007 0.00005 -0.00168 -0.00163 -3.14132 D29 0.00493 -0.00008 0.00003 -0.00192 -0.00189 0.00305 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.037853 0.001800 NO RMS Displacement 0.013623 0.001200 NO Predicted change in Energy=-2.208760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795844 -0.633443 1.198219 2 1 0 -4.276963 -0.837003 0.258964 3 1 0 -4.367857 -0.846702 2.081305 4 6 0 -2.573495 -0.149917 1.265471 5 1 0 -2.126997 0.047097 2.223793 6 6 0 -1.718893 0.185152 0.068574 7 1 0 -0.817706 -0.423297 0.079046 8 1 0 -2.258449 -0.046856 -0.843111 9 6 0 -1.307234 1.682017 0.054275 10 1 0 -0.826787 1.897115 -0.896429 11 1 0 -2.196489 2.297576 0.124065 12 6 0 -0.351138 2.014106 1.174176 13 1 0 0.592109 1.494496 1.143687 14 6 0 -0.597002 2.862442 2.150839 15 1 0 -1.526027 3.398548 2.214384 16 1 0 0.120282 3.057939 2.925135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074762 0.000000 3 H 1.073555 1.824633 0.000000 4 C 1.316229 2.094505 2.090653 0.000000 5 H 2.073642 3.043771 2.416740 1.075433 0.000000 6 C 2.501984 2.761299 3.483220 1.508370 2.197858 7 H 3.188420 3.488551 4.097791 2.136619 2.556454 8 H 2.621965 2.431728 3.693449 2.134478 3.071158 9 C 3.586523 3.899571 4.457655 2.535033 2.837566 10 H 4.427932 4.551269 5.379091 3.451832 3.853428 11 H 3.507508 3.764592 4.293263 2.726749 3.078692 12 C 4.344663 4.937462 5.014093 3.103256 2.850350 13 H 4.877011 5.470511 5.564315 3.569310 3.264220 14 C 4.833352 5.550423 5.289795 3.710081 3.205054 15 H 4.737258 5.415830 5.110367 3.819584 3.404919 16 H 5.651955 6.450954 6.008466 4.505692 3.821952 6 7 8 9 10 6 C 0.000000 7 H 1.087410 0.000000 8 H 1.084490 1.751520 0.000000 9 C 1.552505 2.161619 2.167744 0.000000 10 H 2.158217 2.517131 2.414855 1.086709 0.000000 11 H 2.166451 3.050610 2.536854 1.083771 1.754384 12 C 2.537357 2.712550 3.457578 1.509497 2.127754 13 H 2.865481 2.607483 3.801160 2.197609 2.517428 14 C 3.572442 3.890644 4.493123 2.508667 3.204762 15 H 3.868800 4.434849 4.664283 2.767747 3.524259 16 H 4.449204 4.593370 5.431187 3.488954 4.104730 11 12 13 14 15 11 H 0.000000 12 C 2.142057 0.000000 13 H 3.075849 1.077330 0.000000 14 C 2.642961 1.316812 2.073551 0.000000 15 H 2.455829 2.092624 3.042746 1.074493 0.000000 16 H 3.713701 2.092291 2.416719 1.073430 1.825244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541742 -0.681029 -0.181802 2 1 0 3.144574 0.064607 -0.667325 3 1 0 2.960098 -1.668149 -0.126206 4 6 0 1.356375 -0.402633 0.318059 5 1 0 0.779030 -1.176685 0.791421 6 6 0 0.702431 0.955524 0.263792 7 1 0 0.532519 1.321778 1.273469 8 1 0 1.361520 1.659753 -0.231972 9 6 0 -0.657437 0.911801 -0.483949 10 1 0 -1.005868 1.931674 -0.623196 11 1 0 -0.511875 0.473521 -1.464399 12 6 0 -1.699346 0.137519 0.286436 13 1 0 -1.956311 0.544506 1.250267 14 6 0 -2.282926 -0.966300 -0.131906 15 1 0 -2.052103 -1.401628 -1.086760 16 1 0 -3.016611 -1.478666 0.460917 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0360959 1.9230847 1.6563297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5988996033 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001790 0.000390 0.000240 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.692657827 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100794 0.000045384 0.000182305 2 1 0.000046490 -0.000040701 -0.000029046 3 1 -0.000036150 -0.000049179 -0.000085960 4 6 0.000260304 0.000218820 0.000235743 5 1 -0.000063214 -0.000051121 -0.000196288 6 6 -0.000045679 -0.000451341 -0.000196762 7 1 -0.000134560 0.000094321 0.000004464 8 1 -0.000014795 -0.000006649 0.000086570 9 6 0.000331300 0.000448966 -0.000065387 10 1 -0.000026324 0.000013977 -0.000068196 11 1 0.000086938 -0.000082797 0.000018739 12 6 -0.000385978 0.000112753 0.000459427 13 1 -0.000051866 0.000056087 -0.000021067 14 6 0.000087288 -0.000313904 -0.000294107 15 1 0.000008584 -0.000042837 -0.000003794 16 1 0.000038454 0.000048223 -0.000026640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459427 RMS 0.000175055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000464546 RMS 0.000106934 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 5 6 7 DE= -1.83D-05 DEPred=-2.21D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 2.5132D+00 2.1494D-01 Trust test= 8.30D-01 RLast= 7.16D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00313 0.01275 0.02066 Eigenvalues --- 0.02680 0.02726 0.03014 0.03744 0.04185 Eigenvalues --- 0.04586 0.05351 0.05388 0.08977 0.09121 Eigenvalues --- 0.12725 0.12821 0.14606 0.15691 0.16000 Eigenvalues --- 0.16001 0.16073 0.16133 0.19931 0.21621 Eigenvalues --- 0.22106 0.22602 0.28088 0.28438 0.32663 Eigenvalues --- 0.36808 0.37099 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37295 0.37345 0.37696 Eigenvalues --- 0.57692 0.60490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.84498208D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85280 0.15930 -0.01210 Iteration 1 RMS(Cart)= 0.00841500 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 0.00001 0.00015 -0.00023 -0.00008 2.03093 R2 2.02872 -0.00004 -0.00006 0.00005 -0.00001 2.02871 R3 2.48731 0.00010 0.00004 0.00021 0.00025 2.48756 R4 2.03227 -0.00021 0.00048 -0.00130 -0.00082 2.03145 R5 2.85041 0.00000 -0.00029 0.00084 0.00055 2.85095 R6 2.05491 -0.00016 0.00021 -0.00070 -0.00049 2.05442 R7 2.04939 -0.00006 0.00016 -0.00042 -0.00026 2.04913 R8 2.93381 0.00026 -0.00016 0.00130 0.00114 2.93495 R9 2.05358 0.00005 0.00016 -0.00012 0.00004 2.05362 R10 2.04803 -0.00012 0.00007 -0.00036 -0.00029 2.04774 R11 2.85254 -0.00014 -0.00007 -0.00030 -0.00038 2.85216 R12 2.03586 -0.00007 -0.00009 0.00000 -0.00009 2.03577 R13 2.48841 -0.00046 -0.00043 -0.00020 -0.00063 2.48779 R14 2.03050 -0.00003 -0.00005 0.00002 -0.00003 2.03046 R15 2.02849 0.00002 0.00004 -0.00002 0.00002 2.02851 A1 2.02944 -0.00004 0.00003 -0.00031 -0.00028 2.02915 A2 2.12934 -0.00012 0.00051 -0.00150 -0.00099 2.12835 A3 2.12441 0.00015 -0.00054 0.00182 0.00127 2.12568 A4 2.09254 0.00004 -0.00057 0.00100 0.00043 2.09297 A5 2.17393 -0.00004 0.00069 -0.00106 -0.00037 2.17355 A6 2.01658 0.00000 -0.00012 0.00008 -0.00004 2.01654 A7 1.91517 0.00004 -0.00039 0.00038 0.00000 1.91517 A8 1.91523 0.00009 -0.00017 0.00069 0.00053 1.91575 A9 1.95166 -0.00028 0.00020 -0.00126 -0.00106 1.95059 A10 1.87623 -0.00003 -0.00004 0.00043 0.00039 1.87662 A11 1.89634 0.00006 -0.00009 -0.00015 -0.00025 1.89610 A12 1.90757 0.00013 0.00048 -0.00004 0.00044 1.90802 A13 1.89244 0.00009 -0.00002 0.00114 0.00112 1.89356 A14 1.90653 0.00003 0.00022 -0.00125 -0.00102 1.90551 A15 1.95328 -0.00026 0.00010 -0.00107 -0.00097 1.95231 A16 1.88249 -0.00004 0.00004 0.00011 0.00015 1.88265 A17 1.90231 0.00017 0.00046 0.00067 0.00113 1.90344 A18 1.92514 0.00002 -0.00079 0.00045 -0.00034 1.92480 A19 2.01247 -0.00004 -0.00005 -0.00007 -0.00012 2.01235 A20 2.18185 0.00007 0.00009 0.00016 0.00025 2.18211 A21 2.08885 -0.00003 -0.00003 -0.00009 -0.00012 2.08872 A22 2.12555 -0.00002 -0.00015 0.00012 -0.00004 2.12551 A23 2.12653 0.00001 0.00000 0.00005 0.00004 2.12658 A24 2.03110 0.00002 0.00016 -0.00017 -0.00001 2.03109 D1 3.13477 0.00006 -0.00084 0.00237 0.00153 3.13630 D2 0.01128 0.00004 -0.00009 0.00075 0.00066 0.01194 D3 -0.00709 -0.00002 -0.00091 0.00162 0.00071 -0.00638 D4 -3.13058 -0.00004 -0.00015 0.00000 -0.00016 -3.13074 D5 -2.07289 -0.00002 0.00085 -0.00043 0.00042 -2.07247 D6 -0.01499 0.00003 0.00047 0.00074 0.00121 -0.01378 D7 2.10476 0.00006 0.00109 0.00033 0.00143 2.10619 D8 1.08610 -0.00004 0.00158 -0.00200 -0.00042 1.08568 D9 -3.13919 0.00000 0.00120 -0.00083 0.00037 -3.13882 D10 -1.01944 0.00004 0.00183 -0.00124 0.00059 -1.01885 D11 -2.99386 -0.00005 -0.00206 -0.00821 -0.01027 -3.00413 D12 -0.94659 -0.00002 -0.00190 -0.00812 -0.01002 -0.95662 D13 1.19048 -0.00015 -0.00268 -0.00914 -0.01182 1.17867 D14 1.17287 0.00004 -0.00164 -0.00779 -0.00943 1.16344 D15 -3.06306 0.00007 -0.00148 -0.00770 -0.00918 -3.07223 D16 -0.92598 -0.00007 -0.00226 -0.00871 -0.01097 -0.93695 D17 -0.86969 -0.00003 -0.00181 -0.00820 -0.01000 -0.87969 D18 1.17758 0.00000 -0.00165 -0.00811 -0.00976 1.16782 D19 -2.96853 -0.00014 -0.00243 -0.00912 -0.01155 -2.98008 D20 1.08427 0.00010 0.00083 0.00760 0.00843 1.09270 D21 -2.05048 0.00007 0.00032 0.00641 0.00673 -2.04375 D22 -1.00880 0.00004 0.00049 0.00641 0.00690 -1.00191 D23 2.13963 0.00001 -0.00002 0.00521 0.00519 2.14482 D24 -3.07248 -0.00003 0.00063 0.00559 0.00623 -3.06626 D25 0.07595 -0.00006 0.00012 0.00440 0.00452 0.08047 D26 -0.00685 0.00004 0.00081 0.00026 0.00107 -0.00578 D27 3.13752 0.00007 0.00083 0.00120 0.00204 3.13955 D28 -3.14132 0.00001 0.00028 -0.00098 -0.00071 3.14116 D29 0.00305 0.00004 0.00030 -0.00004 0.00026 0.00331 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.022575 0.001800 NO RMS Displacement 0.008415 0.001200 NO Predicted change in Energy=-4.030408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792657 -0.628077 1.204328 2 1 0 -4.277431 -0.831154 0.266898 3 1 0 -4.362078 -0.840250 2.089342 4 6 0 -2.568808 -0.147222 1.265777 5 1 0 -2.116980 0.048485 2.221376 6 6 0 -1.719213 0.185345 0.064262 7 1 0 -0.819773 -0.425281 0.070393 8 1 0 -2.263735 -0.044590 -0.844831 9 6 0 -1.303239 1.681639 0.049585 10 1 0 -0.817399 1.895061 -0.898776 11 1 0 -2.191627 2.298728 0.114326 12 6 0 -0.353575 2.011963 1.175196 13 1 0 0.591279 1.495250 1.146961 14 6 0 -0.605519 2.856678 2.153000 15 1 0 -1.536072 3.390375 2.214119 16 1 0 0.108336 3.052322 2.930436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074719 0.000000 3 H 1.073549 1.824432 0.000000 4 C 1.316360 2.094019 2.091498 0.000000 5 H 2.073648 3.043238 2.418212 1.074997 0.000000 6 C 2.502115 2.760219 3.483896 1.508659 2.197747 7 H 3.188256 3.486939 4.098327 2.136676 2.556155 8 H 2.622425 2.430966 3.693980 2.135010 3.071127 9 C 3.586840 3.899637 4.458366 2.534861 2.836554 10 H 4.431866 4.556629 5.382892 3.453063 3.851506 11 H 3.509642 3.764308 4.297060 2.729611 3.083638 12 C 4.335660 4.930007 5.003887 3.094761 2.838897 13 H 4.871417 5.467267 5.556833 3.563423 3.253024 14 C 4.816778 5.535379 5.270965 3.696632 3.189849 15 H 4.718030 5.397038 5.089211 3.805324 3.392011 16 H 5.634051 6.435120 5.986999 4.491689 3.804975 6 7 8 9 10 6 C 0.000000 7 H 1.087150 0.000000 8 H 1.084354 1.751452 0.000000 9 C 1.553108 2.161778 2.168502 0.000000 10 H 2.159592 2.514613 2.420133 1.086728 0.000000 11 H 2.166118 3.050268 2.533046 1.083616 1.754374 12 C 2.536863 2.716264 3.458126 1.509296 2.128417 13 H 2.868181 2.615054 3.806501 2.197310 2.515802 14 C 3.569196 3.892867 4.489324 2.508363 3.206702 15 H 3.863631 4.434848 4.656786 2.767525 3.527402 16 H 4.446847 4.597277 5.428649 3.488641 4.105984 11 12 13 14 15 11 H 0.000000 12 C 2.141522 0.000000 13 H 3.075139 1.077283 0.000000 14 C 2.642582 1.316480 2.073144 0.000000 15 H 2.455723 2.092291 3.042359 1.074476 0.000000 16 H 3.713248 2.092027 2.416297 1.073439 1.825231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535221 -0.684992 -0.182093 2 1 0 3.139484 0.058207 -0.669476 3 1 0 2.951273 -1.673020 -0.125437 4 6 0 1.351508 -0.401164 0.318975 5 1 0 0.772334 -1.171264 0.795548 6 6 0 0.702715 0.959686 0.262352 7 1 0 0.536117 1.329125 1.271140 8 1 0 1.362883 1.660156 -0.236991 9 6 0 -0.659684 0.917501 -0.482116 10 1 0 -1.011396 1.937071 -0.615360 11 1 0 -0.515034 0.484585 -1.464910 12 6 0 -1.696268 0.135091 0.286847 13 1 0 -1.956798 0.539526 1.250743 14 6 0 -2.272783 -0.971417 -0.133139 15 1 0 -2.038761 -1.404085 -1.088404 16 1 0 -3.004354 -1.488524 0.458195 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9919585 1.9334677 1.6613740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6882044371 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000249 -0.000026 -0.000270 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660808 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067637 0.000058142 0.000028084 2 1 -0.000053203 -0.000008480 -0.000050595 3 1 0.000063923 -0.000018642 -0.000030295 4 6 -0.000031760 -0.000031547 -0.000114897 5 1 -0.000003594 0.000032114 0.000042441 6 6 -0.000005698 -0.000102829 0.000033157 7 1 0.000002838 -0.000020131 0.000024430 8 1 -0.000038629 0.000000214 0.000016474 9 6 0.000002121 0.000089309 0.000060342 10 1 -0.000020192 -0.000058954 -0.000000754 11 1 -0.000003896 0.000015377 0.000024342 12 6 0.000029923 0.000068751 -0.000043652 13 1 -0.000029357 -0.000012587 0.000019267 14 6 0.000020158 0.000022646 -0.000028988 15 1 0.000000122 -0.000017920 0.000000825 16 1 -0.000000395 -0.000015464 0.000019819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114897 RMS 0.000040843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130940 RMS 0.000035373 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 5 6 7 8 DE= -2.98D-06 DEPred=-4.03D-06 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.5132D+00 1.0581D-01 Trust test= 7.39D-01 RLast= 3.53D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00353 0.01295 0.02062 Eigenvalues --- 0.02692 0.02737 0.03095 0.03659 0.04207 Eigenvalues --- 0.04781 0.05327 0.05357 0.08924 0.09113 Eigenvalues --- 0.12718 0.13050 0.14593 0.15736 0.15998 Eigenvalues --- 0.16008 0.16071 0.16191 0.19644 0.21661 Eigenvalues --- 0.21941 0.23335 0.27738 0.28489 0.32605 Eigenvalues --- 0.36624 0.37032 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37259 0.37301 0.37417 0.38054 Eigenvalues --- 0.57714 0.60600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.03009095D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78105 0.19060 0.01978 0.00857 Iteration 1 RMS(Cart)= 0.00294475 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 0.00007 0.00004 0.00013 0.00016 2.03109 R2 2.02871 -0.00006 -0.00001 -0.00012 -0.00013 2.02859 R3 2.48756 -0.00008 -0.00004 -0.00008 -0.00012 2.48745 R4 2.03145 0.00004 0.00019 -0.00010 0.00009 2.03154 R5 2.85095 -0.00013 -0.00009 -0.00028 -0.00037 2.85058 R6 2.05442 0.00001 0.00013 -0.00010 0.00003 2.05444 R7 2.04913 0.00001 0.00006 -0.00004 0.00002 2.04916 R8 2.93495 0.00009 -0.00030 0.00053 0.00022 2.93517 R9 2.05362 -0.00002 0.00000 -0.00002 -0.00001 2.05360 R10 2.04774 0.00001 0.00007 -0.00004 0.00003 2.04776 R11 2.85216 0.00000 0.00008 -0.00013 -0.00005 2.85211 R12 2.03577 -0.00002 0.00000 -0.00006 -0.00006 2.03571 R13 2.48779 -0.00002 0.00007 -0.00017 -0.00010 2.48769 R14 2.03046 -0.00001 0.00000 -0.00002 -0.00002 2.03044 R15 2.02851 0.00001 0.00000 0.00003 0.00003 2.02854 A1 2.02915 0.00000 0.00005 -0.00008 -0.00002 2.02913 A2 2.12835 0.00005 0.00026 -0.00002 0.00024 2.12859 A3 2.12568 -0.00005 -0.00031 0.00009 -0.00022 2.12546 A4 2.09297 0.00001 -0.00022 0.00024 0.00002 2.09299 A5 2.17355 -0.00004 0.00019 -0.00029 -0.00010 2.17346 A6 2.01654 0.00003 0.00002 0.00006 0.00008 2.01662 A7 1.91517 -0.00002 -0.00010 0.00000 -0.00010 1.91507 A8 1.91575 -0.00006 -0.00018 -0.00027 -0.00045 1.91530 A9 1.95059 0.00006 0.00038 -0.00020 0.00018 1.95077 A10 1.87662 0.00002 -0.00013 0.00028 0.00014 1.87677 A11 1.89610 0.00000 0.00005 0.00013 0.00018 1.89628 A12 1.90802 0.00000 -0.00005 0.00010 0.00005 1.90807 A13 1.89356 -0.00008 -0.00024 -0.00033 -0.00057 1.89299 A14 1.90551 0.00001 0.00029 -0.00006 0.00023 1.90573 A15 1.95231 0.00008 0.00024 -0.00001 0.00023 1.95254 A16 1.88265 0.00002 -0.00007 0.00017 0.00009 1.88274 A17 1.90344 0.00000 -0.00021 0.00029 0.00008 1.90352 A18 1.92480 -0.00003 -0.00003 -0.00004 -0.00007 1.92473 A19 2.01235 -0.00001 0.00004 -0.00011 -0.00006 2.01228 A20 2.18211 0.00002 -0.00006 0.00017 0.00011 2.18222 A21 2.08872 -0.00001 0.00001 -0.00007 -0.00005 2.08867 A22 2.12551 -0.00001 -0.00001 -0.00004 -0.00005 2.12546 A23 2.12658 0.00000 -0.00002 0.00005 0.00003 2.12660 A24 2.03109 0.00001 0.00003 -0.00001 0.00002 2.03112 D1 3.13630 -0.00001 -0.00059 0.00065 0.00006 3.13636 D2 0.01194 -0.00001 -0.00052 0.00021 -0.00031 0.01163 D3 -0.00638 -0.00003 -0.00027 -0.00089 -0.00115 -0.00753 D4 -3.13074 -0.00004 -0.00020 -0.00133 -0.00153 -3.13226 D5 -2.07247 0.00002 0.00220 0.00085 0.00305 -2.06942 D6 -0.01378 0.00000 0.00188 0.00102 0.00290 -0.01089 D7 2.10619 0.00000 0.00195 0.00082 0.00277 2.10896 D8 1.08568 0.00002 0.00227 0.00042 0.00269 1.08837 D9 -3.13882 0.00000 0.00194 0.00060 0.00254 -3.13628 D10 -1.01885 -0.00001 0.00202 0.00040 0.00242 -1.01643 D11 -3.00413 0.00003 0.00186 0.00070 0.00256 -3.00157 D12 -0.95662 0.00002 0.00180 0.00068 0.00248 -0.95414 D13 1.17867 0.00003 0.00213 0.00057 0.00269 1.18136 D14 1.16344 0.00002 0.00169 0.00075 0.00244 1.16588 D15 -3.07223 0.00000 0.00164 0.00072 0.00236 -3.06987 D16 -0.93695 0.00002 0.00196 0.00062 0.00258 -0.93437 D17 -0.87969 0.00000 0.00185 0.00029 0.00214 -0.87755 D18 1.16782 -0.00002 0.00179 0.00027 0.00206 1.16988 D19 -2.98008 0.00000 0.00212 0.00016 0.00228 -2.97780 D20 1.09270 -0.00005 -0.00208 -0.00063 -0.00271 1.09000 D21 -2.04375 -0.00003 -0.00180 -0.00007 -0.00187 -2.04562 D22 -1.00191 0.00001 -0.00179 -0.00040 -0.00219 -1.00410 D23 2.14482 0.00002 -0.00152 0.00016 -0.00136 2.14347 D24 -3.06626 -0.00001 -0.00156 -0.00075 -0.00231 -3.06857 D25 0.08047 0.00001 -0.00128 -0.00019 -0.00148 0.07899 D26 -0.00578 0.00000 -0.00011 0.00014 0.00002 -0.00576 D27 3.13955 -0.00003 -0.00031 -0.00049 -0.00080 3.13876 D28 3.14116 0.00002 0.00017 0.00072 0.00089 -3.14114 D29 0.00331 -0.00001 -0.00002 0.00009 0.00007 0.00338 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009472 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-4.356176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793301 -0.630543 1.202638 2 1 0 -4.276103 -0.836166 0.264646 3 1 0 -4.363222 -0.843820 2.086984 4 6 0 -2.570782 -0.146687 1.265679 5 1 0 -2.121130 0.051376 2.221875 6 6 0 -1.719846 0.185835 0.065345 7 1 0 -0.820458 -0.424881 0.072626 8 1 0 -2.263617 -0.044356 -0.844147 9 6 0 -1.303953 1.682274 0.050756 10 1 0 -0.819394 1.895522 -0.898291 11 1 0 -2.192175 2.299493 0.116763 12 6 0 -0.352763 2.012479 1.175078 13 1 0 0.591079 1.493988 1.146742 14 6 0 -0.602554 2.858327 2.152385 15 1 0 -1.532382 3.393203 2.214030 16 1 0 0.112111 3.053228 2.929284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073482 1.824435 0.000000 4 C 1.316299 2.094175 2.091262 0.000000 5 H 2.073648 3.043417 2.417964 1.075047 0.000000 6 C 2.501824 2.760191 3.483482 1.508464 2.197664 7 H 3.187008 3.485328 4.096868 2.136446 2.556919 8 H 2.621618 2.430326 3.693103 2.134524 3.070824 9 C 3.587871 3.901534 4.459429 2.534955 2.835730 10 H 4.431595 4.556685 5.382804 3.452644 3.851081 11 H 3.511102 3.767888 4.298328 2.728946 3.080677 12 C 4.338621 4.933180 5.007375 3.096743 2.840569 13 H 4.872325 5.467831 5.558283 3.564173 3.254707 14 C 4.822354 5.541462 5.277574 3.700037 3.192158 15 H 4.724955 5.405152 5.097269 3.808998 3.393301 16 H 5.639479 6.440816 5.993752 4.494992 3.807744 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.084367 1.751566 0.000000 9 C 1.553226 2.162025 2.168654 0.000000 10 H 2.159269 2.515344 2.419057 1.086721 0.000000 11 H 2.166400 3.050536 2.534182 1.083630 1.754439 12 C 2.537135 2.715670 3.458208 1.509270 2.128446 13 H 2.867239 2.613086 3.805185 2.197221 2.516510 14 C 3.570195 3.892600 4.490423 2.508367 3.206343 15 H 3.865126 4.435111 4.658751 2.767528 3.526747 16 H 4.447489 4.596458 5.429355 3.488649 4.105888 11 12 13 14 15 11 H 0.000000 12 C 2.141459 0.000000 13 H 3.075093 1.077253 0.000000 14 C 2.642527 1.316428 2.073041 0.000000 15 H 2.455618 2.092205 3.042238 1.074464 0.000000 16 H 3.713237 2.092010 2.416215 1.073455 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537675 -0.683579 -0.181517 2 1 0 3.142647 0.061272 -0.665680 3 1 0 2.954814 -1.671090 -0.125121 4 6 0 1.352490 -0.402137 0.317254 5 1 0 0.772873 -1.173961 0.790602 6 6 0 0.702854 0.958174 0.262562 7 1 0 0.536215 1.326071 1.271924 8 1 0 1.362870 1.659445 -0.235885 9 6 0 -0.659589 0.916412 -0.482095 10 1 0 -1.010066 1.936338 -0.615811 11 1 0 -0.515348 0.482801 -1.464658 12 6 0 -1.697076 0.135503 0.287126 13 1 0 -1.955596 0.539502 1.251712 14 6 0 -2.275939 -0.969694 -0.132921 15 1 0 -2.043362 -1.402340 -1.088535 16 1 0 -3.007539 -1.486115 0.459003 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074777 1.9302278 1.6596193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648506476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 -0.000019 0.000081 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661189 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000012408 -0.000061557 0.000003987 2 1 -0.000009325 0.000019752 -0.000000426 3 1 -0.000006404 0.000026114 0.000002750 4 6 0.000015182 -0.000002641 -0.000025614 5 1 -0.000004548 0.000007161 0.000025099 6 6 -0.000028522 -0.000009954 0.000012184 7 1 0.000006970 0.000008428 0.000002737 8 1 0.000009016 0.000012692 -0.000004793 9 6 0.000019626 0.000036969 -0.000015879 10 1 -0.000004223 -0.000005441 0.000004809 11 1 -0.000004961 -0.000007243 -0.000002407 12 6 0.000004691 -0.000071453 -0.000036863 13 1 0.000009240 0.000007405 -0.000006865 14 6 -0.000023848 0.000022533 0.000053817 15 1 0.000002575 0.000012223 -0.000004887 16 1 0.000002124 0.000005015 -0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071453 RMS 0.000021059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059834 RMS 0.000011640 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 5 6 7 8 9 DE= -3.81D-07 DEPred=-4.36D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.13D-02 DXMaxT set to 1.49D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00345 0.01329 0.02171 Eigenvalues --- 0.02721 0.02784 0.03170 0.04025 0.04427 Eigenvalues --- 0.04764 0.05303 0.05372 0.08790 0.09280 Eigenvalues --- 0.12718 0.13004 0.14666 0.15726 0.16000 Eigenvalues --- 0.16007 0.16073 0.16199 0.19627 0.21627 Eigenvalues --- 0.22279 0.23554 0.26965 0.28617 0.32746 Eigenvalues --- 0.36566 0.37098 0.37224 0.37229 0.37230 Eigenvalues --- 0.37233 0.37258 0.37325 0.37403 0.37796 Eigenvalues --- 0.58637 0.60754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.35895420D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72006 0.21006 0.05901 0.00652 0.00435 Iteration 1 RMS(Cart)= 0.00024984 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 -0.00003 0.00005 0.00001 2.03110 R2 2.02859 0.00000 0.00003 -0.00004 -0.00001 2.02857 R3 2.48745 0.00001 0.00002 0.00000 0.00002 2.48746 R4 2.03154 0.00002 0.00003 0.00002 0.00005 2.03159 R5 2.85058 0.00000 0.00009 -0.00013 -0.00004 2.85055 R6 2.05444 0.00000 0.00003 -0.00003 0.00000 2.05444 R7 2.04916 0.00000 0.00001 -0.00002 -0.00001 2.04915 R8 2.93517 0.00000 -0.00017 0.00016 0.00000 2.93517 R9 2.05360 -0.00001 0.00000 -0.00003 -0.00002 2.05358 R10 2.04776 0.00000 0.00002 -0.00002 0.00000 2.04776 R11 2.85211 -0.00001 0.00004 -0.00005 -0.00001 2.85209 R12 2.03571 0.00000 0.00001 -0.00001 0.00000 2.03572 R13 2.48769 0.00006 0.00005 0.00006 0.00011 2.48780 R14 2.03044 0.00000 0.00001 0.00000 0.00000 2.03045 R15 2.02854 0.00000 -0.00001 0.00000 -0.00001 2.02853 A1 2.02913 0.00000 0.00002 0.00001 0.00003 2.02916 A2 2.12859 0.00000 0.00001 0.00003 0.00004 2.12863 A3 2.12546 -0.00001 -0.00003 -0.00003 -0.00007 2.12540 A4 2.09299 -0.00002 -0.00008 -0.00001 -0.00010 2.09290 A5 2.17346 0.00001 0.00009 -0.00008 0.00001 2.17347 A6 2.01662 0.00001 -0.00001 0.00009 0.00008 2.01670 A7 1.91507 0.00000 -0.00001 -0.00002 -0.00003 1.91504 A8 1.91530 0.00001 0.00006 0.00002 0.00009 1.91539 A9 1.95077 0.00001 0.00009 -0.00006 0.00003 1.95081 A10 1.87677 0.00001 -0.00009 0.00013 0.00004 1.87680 A11 1.89628 -0.00001 -0.00003 -0.00005 -0.00008 1.89619 A12 1.90807 -0.00001 -0.00003 -0.00001 -0.00004 1.90802 A13 1.89299 0.00000 0.00009 -0.00013 -0.00004 1.89295 A14 1.90573 0.00000 0.00004 -0.00005 -0.00001 1.90572 A15 1.95254 -0.00002 0.00002 -0.00010 -0.00009 1.95245 A16 1.88274 0.00000 -0.00006 0.00009 0.00004 1.88278 A17 1.90352 0.00001 -0.00009 0.00015 0.00006 1.90358 A18 1.92473 0.00001 0.00001 0.00004 0.00005 1.92478 A19 2.01228 0.00001 0.00003 0.00000 0.00003 2.01231 A20 2.18222 -0.00001 -0.00005 0.00001 -0.00005 2.18217 A21 2.08867 0.00000 0.00002 0.00000 0.00002 2.08869 A22 2.12546 0.00000 0.00001 0.00000 0.00001 2.12547 A23 2.12660 0.00000 -0.00001 -0.00001 -0.00002 2.12658 A24 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 D1 3.13636 -0.00002 -0.00023 -0.00024 -0.00047 3.13589 D2 0.01163 -0.00002 -0.00014 -0.00009 -0.00022 0.01141 D3 -0.00753 0.00002 0.00024 0.00017 0.00041 -0.00712 D4 -3.13226 0.00003 0.00033 0.00033 0.00066 -3.13160 D5 -2.06942 -0.00001 0.00020 0.00004 0.00025 -2.06917 D6 -0.01089 0.00000 0.00013 0.00020 0.00032 -0.01056 D7 2.10896 0.00000 0.00019 0.00016 0.00035 2.10931 D8 1.08837 0.00000 0.00029 0.00019 0.00049 1.08886 D9 -3.13628 0.00001 0.00021 0.00035 0.00056 -3.13572 D10 -1.01643 0.00001 0.00028 0.00031 0.00059 -1.01584 D11 -3.00157 0.00000 -0.00015 0.00020 0.00005 -3.00152 D12 -0.95414 0.00000 -0.00015 0.00021 0.00007 -0.95408 D13 1.18136 0.00000 -0.00010 0.00017 0.00007 1.18143 D14 1.16588 0.00000 -0.00017 0.00029 0.00012 1.16601 D15 -3.06987 0.00000 -0.00017 0.00031 0.00014 -3.06974 D16 -0.93437 0.00000 -0.00012 0.00026 0.00014 -0.93423 D17 -0.87755 0.00001 -0.00003 0.00018 0.00015 -0.87740 D18 1.16988 0.00001 -0.00003 0.00019 0.00017 1.17005 D19 -2.97780 0.00001 0.00002 0.00015 0.00017 -2.97763 D20 1.09000 0.00001 0.00004 0.00006 0.00010 1.09010 D21 -2.04562 0.00000 -0.00011 -0.00016 -0.00027 -2.04589 D22 -1.00410 0.00001 -0.00001 0.00019 0.00017 -1.00393 D23 2.14347 0.00000 -0.00017 -0.00003 -0.00020 2.14327 D24 -3.06857 0.00000 0.00010 -0.00005 0.00006 -3.06851 D25 0.07899 -0.00001 -0.00005 -0.00026 -0.00031 0.07869 D26 -0.00576 -0.00001 -0.00004 -0.00003 -0.00007 -0.00583 D27 3.13876 0.00001 0.00013 0.00024 0.00037 3.13913 D28 -3.14114 -0.00001 -0.00020 -0.00026 -0.00045 -3.14159 D29 0.00338 0.00000 -0.00003 0.00002 -0.00001 0.00337 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000954 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.393434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.075 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2605 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9592 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7801 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9197 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.53 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5439 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7255 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7387 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.771 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5308 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6486 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3243 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4606 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1905 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8724 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8732 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0639 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2789 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2953 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0318 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.672 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7799 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8455 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3744 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6664 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4316 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4654 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.569 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6238 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8346 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3591 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.6957 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2373 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9774 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6684 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6871 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8003 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8908 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5353 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2798 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0292 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6153 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4522 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2056 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5306 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8116 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8161 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5261 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3298 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8376 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9738 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793301 -0.630543 1.202638 2 1 0 -4.276103 -0.836166 0.264646 3 1 0 -4.363222 -0.843820 2.086984 4 6 0 -2.570782 -0.146687 1.265679 5 1 0 -2.121130 0.051376 2.221875 6 6 0 -1.719846 0.185835 0.065345 7 1 0 -0.820458 -0.424881 0.072626 8 1 0 -2.263617 -0.044356 -0.844147 9 6 0 -1.303953 1.682274 0.050756 10 1 0 -0.819394 1.895522 -0.898291 11 1 0 -2.192175 2.299493 0.116763 12 6 0 -0.352763 2.012479 1.175078 13 1 0 0.591079 1.493988 1.146742 14 6 0 -0.602554 2.858327 2.152385 15 1 0 -1.532382 3.393203 2.214030 16 1 0 0.112111 3.053228 2.929284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073482 1.824435 0.000000 4 C 1.316299 2.094175 2.091262 0.000000 5 H 2.073648 3.043417 2.417964 1.075047 0.000000 6 C 2.501824 2.760191 3.483482 1.508464 2.197664 7 H 3.187008 3.485328 4.096868 2.136446 2.556919 8 H 2.621618 2.430326 3.693103 2.134524 3.070824 9 C 3.587871 3.901534 4.459429 2.534955 2.835730 10 H 4.431595 4.556685 5.382804 3.452644 3.851081 11 H 3.511102 3.767888 4.298328 2.728946 3.080677 12 C 4.338621 4.933180 5.007375 3.096743 2.840569 13 H 4.872325 5.467831 5.558283 3.564173 3.254707 14 C 4.822354 5.541462 5.277574 3.700037 3.192158 15 H 4.724955 5.405152 5.097269 3.808998 3.393301 16 H 5.639479 6.440816 5.993752 4.494992 3.807744 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.084367 1.751566 0.000000 9 C 1.553226 2.162025 2.168654 0.000000 10 H 2.159269 2.515344 2.419057 1.086721 0.000000 11 H 2.166400 3.050536 2.534182 1.083630 1.754439 12 C 2.537135 2.715670 3.458208 1.509270 2.128446 13 H 2.867239 2.613086 3.805185 2.197221 2.516510 14 C 3.570195 3.892600 4.490423 2.508367 3.206343 15 H 3.865126 4.435111 4.658751 2.767528 3.526747 16 H 4.447489 4.596458 5.429355 3.488649 4.105888 11 12 13 14 15 11 H 0.000000 12 C 2.141459 0.000000 13 H 3.075093 1.077253 0.000000 14 C 2.642527 1.316428 2.073041 0.000000 15 H 2.455618 2.092205 3.042238 1.074464 0.000000 16 H 3.713237 2.092010 2.416215 1.073455 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537675 -0.683579 -0.181517 2 1 0 3.142647 0.061272 -0.665680 3 1 0 2.954814 -1.671090 -0.125121 4 6 0 1.352490 -0.402137 0.317254 5 1 0 0.772873 -1.173961 0.790602 6 6 0 0.702854 0.958174 0.262562 7 1 0 0.536215 1.326071 1.271924 8 1 0 1.362870 1.659445 -0.235885 9 6 0 -0.659589 0.916412 -0.482095 10 1 0 -1.010066 1.936338 -0.615811 11 1 0 -0.515348 0.482801 -1.464658 12 6 0 -1.697076 0.135503 0.287126 13 1 0 -1.955596 0.539502 1.251712 14 6 0 -2.275939 -0.969694 -0.132921 15 1 0 -2.043362 -1.402340 -1.088535 16 1 0 -3.007539 -1.486115 0.459003 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074777 1.9302278 1.6596193 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65286 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36991 -0.35246 Alpha virt. eigenvalues -- 0.18424 0.19629 0.29152 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36381 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43554 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86674 0.87431 0.94278 Alpha virt. eigenvalues -- 0.95007 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11573 1.11998 1.14076 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40007 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44695 1.53732 1.59662 1.63878 1.66021 Alpha virt. eigenvalues -- 1.73925 1.77058 2.01321 2.08160 2.33005 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195722 0.399801 0.396775 0.544575 -0.038959 -0.080371 2 H 0.399801 0.472550 -0.021973 -0.054825 0.002189 -0.001842 3 H 0.396775 -0.021973 0.467839 -0.051767 -0.001940 0.002671 4 C 0.544575 -0.054825 -0.051767 5.290721 0.394986 0.265665 5 H -0.038959 0.002189 -0.001940 0.394986 0.441872 -0.039536 6 C -0.080371 -0.001842 0.002671 0.265665 -0.039536 5.462598 7 H 0.000664 0.000083 -0.000066 -0.048368 -0.000048 0.383749 8 H 0.001974 0.002397 0.000058 -0.050620 0.002173 0.393964 9 C 0.000542 0.000013 -0.000070 -0.090484 -0.001725 0.248860 10 H -0.000026 -0.000001 0.000001 0.004086 0.000020 -0.044834 11 H 0.000863 0.000046 -0.000011 -0.000315 0.000339 -0.041339 12 C 0.000198 -0.000001 0.000001 -0.000168 0.004258 -0.091452 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039 14 C 0.000054 0.000000 0.000000 0.000110 0.001672 0.000614 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000664 0.001974 0.000542 -0.000026 0.000863 0.000198 2 H 0.000083 0.002397 0.000013 -0.000001 0.000046 -0.000001 3 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 4 C -0.048368 -0.050620 -0.090484 0.004086 -0.000315 -0.000168 5 H -0.000048 0.002173 -0.001725 0.000020 0.000339 0.004258 6 C 0.383749 0.393964 0.248860 -0.044834 -0.041339 -0.091452 7 H 0.514244 -0.023285 -0.048705 -0.000458 0.003156 -0.001453 8 H -0.023285 0.491679 -0.037505 -0.002192 -0.000745 0.003524 9 C -0.048705 -0.037505 5.455931 0.386846 0.388730 0.270171 10 H -0.000458 -0.002192 0.386846 0.503842 -0.021924 -0.048695 11 H 0.003156 -0.000745 0.388730 -0.021924 0.489424 -0.048861 12 C -0.001453 0.003524 0.270171 -0.048695 -0.048861 5.288868 13 H 0.001978 -0.000037 -0.040633 -0.000655 0.002209 0.397757 14 C 0.000180 -0.000048 -0.078897 0.001060 0.001850 0.541978 15 H 0.000006 0.000000 -0.001787 0.000055 0.002248 -0.054384 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051579 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000066 0.000002 5 H 0.000078 0.001672 0.000050 0.000035 6 C 0.000039 0.000614 0.000001 -0.000071 7 H 0.001978 0.000180 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040633 -0.078897 -0.001787 0.002579 10 H -0.000655 0.001060 0.000055 -0.000063 11 H 0.002209 0.001850 0.002248 0.000054 12 C 0.397757 0.541978 -0.054384 -0.051579 13 H 0.460421 -0.041064 0.002299 -0.002097 14 C -0.041064 5.195648 0.399411 0.395998 15 H 0.002299 0.399411 0.464956 -0.021369 16 H -0.002097 0.395998 -0.021369 0.466342 Mulliken charges: 1 1 C -0.421816 2 H 0.201564 3 H 0.208482 4 C -0.203819 5 H 0.234537 6 C -0.458715 7 H 0.218322 8 H 0.218664 9 C -0.453866 10 H 0.222938 11 H 0.224275 12 C -0.210162 13 H 0.219550 14 C -0.418566 15 H 0.208444 16 H 0.210168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011769 4 C 0.030718 6 C -0.021729 9 C -0.006653 12 C 0.009388 14 C 0.000046 Electronic spatial extent (au): = 772.0256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1581 Y= 0.2967 Z= 0.0524 Tot= 0.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.4384 ZZ= -39.2183 XY= 0.8904 XZ= -2.0999 YZ= 0.1623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4634 ZZ= -0.3165 XY= 0.8904 XZ= -2.0999 YZ= 0.1623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7606 YYY= -0.4739 ZZZ= 0.0878 XYY= 0.1301 XXY= -4.9276 XXZ= -1.0484 XZZ= -4.0048 YZZ= 0.8148 YYZ= -0.1306 XYZ= -1.8107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8078 YYYY= -212.8989 ZZZZ= -90.0096 XXXY= 11.2141 XXXZ= -30.2786 YYYX= -2.8020 YYYZ= -1.4250 ZZZX= -2.5773 ZZZY= 2.9684 XXYY= -148.5247 XXZZ= -145.8722 YYZZ= -50.9597 XXYZ= -1.3071 YYXZ= 0.0256 ZZXY= 3.3539 N-N= 2.176648506476D+02 E-N=-9.735466072075D+02 KE= 2.312811972823D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|AS12713|09-Nov-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_g auche||0,1|C,-3.7933014681,-0.6305433213,1.2026382627|H,-4.2761033713, -0.8361658702,0.2646457057|H,-4.3632223339,-0.8438199957,2.0869836335| C,-2.5707823925,-0.1466872036,1.2656793519|H,-2.1211296357,0.051375540 1,2.2218746669|C,-1.7198464766,0.1858347429,0.065345332|H,-0.820457927 5,-0.4248814562,0.0726263446|H,-2.2636173908,-0.044355677,-0.844147348 9|C,-1.3039526227,1.682274161,0.0507560872|H,-0.8193939939,1.895522263 ,-0.8982909477|H,-2.1921753031,2.2994925028,0.1167632134|C,-0.35276302 43,2.0124792143,1.175078145|H,0.5910792929,1.4939879512,1.1467415998|C ,-0.6025543928,2.8583266977,2.1523851253|H,-1.5323823074,3.3932025656, 2.2140303091|H,0.1121112276,3.0532283355,2.9292836495||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.814e-009|RMSF=2.106e-005|Di pole=0.0940754,0.0160366,-0.0938862|Quadrupole=0.7755238,-1.924904,1.1 493802,-0.4652569,0.3470729,0.8500711|PG=C01 [X(C6H10)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:20:47 2015.