Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8916. 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 18-Nov-2015 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.c hk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4071 -0.08837 -1.00858 H 0.37266 0.44872 -1.54021 H -0.57788 -1.01967 -1.54021 C -1.68286 0.73747 -1.00858 H -1.55423 1.80622 -1.00858 C -2.89899 0.23478 -1.00858 H -3.0773 -0.82552 -1.00858 H -3.76944 0.86261 -1.00858 C 0.08604 -0.4076 0.41777 H 0.25683 0.52371 0.9494 H -0.69371 -0.94469 0.9494 C 1.3618 -1.23343 0.41777 H 1.23318 -2.30218 0.41777 C 2.57793 -0.73074 0.41777 H 2.75625 0.32955 0.41777 H 3.44839 -1.35858 0.41777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 estimate D2E/DX2 ! ! R2 R(1,3) 1.0859 estimate D2E/DX2 ! ! R3 R(1,4) 1.5197 estimate D2E/DX2 ! ! R4 R(1,9) 1.5426 estimate D2E/DX2 ! ! R5 R(4,5) 1.0765 estimate D2E/DX2 ! ! R6 R(4,6) 1.3159 estimate D2E/DX2 ! ! R7 R(6,7) 1.0752 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0859 estimate D2E/DX2 ! ! R10 R(9,11) 1.0859 estimate D2E/DX2 ! ! R11 R(9,12) 1.5197 estimate D2E/DX2 ! ! R12 R(12,13) 1.0765 estimate D2E/DX2 ! ! R13 R(12,14) 1.3159 estimate D2E/DX2 ! ! R14 R(14,15) 1.0752 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.3044 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5136 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.9955 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5136 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.9955 estimate D2E/DX2 ! ! A6 A(4,1,9) 112.3846 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.0535 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.626 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.3205 estimate D2E/DX2 ! ! A10 A(4,6,7) 122.0041 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.7404 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2555 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.9955 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.9955 estimate D2E/DX2 ! ! A15 A(1,9,12) 112.3846 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.3044 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5136 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5136 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0535 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.626 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.3205 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.0041 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7404 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2555 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -31.2937 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 148.7063 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -148.7062 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 31.2937 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 90.0001 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 63.1794 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -58.4103 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -63.1794 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 58.4103 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -58.4103 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 58.4103 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.9999 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -0.0001 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 148.7063 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -31.2937 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 31.2937 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -148.7063 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 -0.407098 -0.088371 -1.008578 2 1 0 0.372657 0.448725 -1.540213 3 1 0 -0.577879 -1.019672 -1.540213 4 6 0 -1.682858 0.737465 -1.008578 5 1 0 -1.554231 1.806218 -1.008579 6 6 0 -2.898986 0.234776 -1.008578 7 1 0 -3.077299 -0.825519 -1.008578 8 1 0 -3.769445 0.862611 -1.008578 9 6 0 0.086045 -0.407596 0.417767 10 1 0 0.256825 0.523706 0.949402 11 1 0 -0.693710 -0.944691 0.949402 12 6 0 1.361805 -1.233432 0.417767 13 1 0 1.233178 -2.302185 0.417767 14 6 0 2.577933 -0.730743 0.417767 15 1 0 2.756246 0.329552 0.417767 16 1 0 3.448392 -1.358578 0.417767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085875 0.000000 3 H 1.085875 1.749202 0.000000 4 C 1.519727 2.142696 2.142696 0.000000 5 H 2.214810 2.416262 3.036702 1.076465 0.000000 6 C 2.512753 3.321454 2.691434 1.315927 2.068283 7 H 2.770083 3.715983 2.562700 2.094608 3.040687 8 H 3.494244 4.196540 3.743224 2.090337 2.407814 9 C 1.542580 2.156181 2.156181 2.544532 3.102570 10 H 2.156181 2.493435 3.045805 2.764371 2.959468 11 H 2.156181 3.045805 2.493435 2.764371 3.484492 12 C 2.544532 2.764371 2.764371 3.897290 4.447156 13 H 3.102570 3.484492 2.959467 4.447156 5.165567 14 C 3.370090 3.176172 3.725092 4.726990 5.054247 15 H 3.495120 3.086970 4.095177 4.680437 4.774433 16 H 4.302637 4.069419 4.489921 5.723424 6.089058 6 7 8 9 10 6 C 0.000000 7 H 1.075184 0.000000 8 H 1.073255 1.824513 0.000000 9 C 3.370090 3.495120 4.302637 0.000000 10 H 3.725092 4.095177 4.489921 1.085875 0.000000 11 H 3.176172 3.086970 4.069419 1.085875 1.749202 12 C 4.726990 4.680437 5.723424 1.519727 2.142696 13 H 5.054247 4.774433 6.089058 2.214810 3.036702 14 C 5.741370 5.833103 6.697943 2.512753 2.691434 15 H 5.833103 6.115463 6.700989 2.770083 2.562700 16 H 6.697943 6.700989 7.685396 3.494244 3.743224 11 12 13 14 15 11 H 0.000000 12 C 2.142696 0.000000 13 H 2.416262 1.076465 0.000000 14 C 3.321454 1.315927 2.068283 0.000000 15 H 3.715983 2.094608 3.040687 1.075184 0.000000 16 H 4.196540 2.090337 2.407814 1.073255 1.824513 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246571 0.159613 -0.713172 2 1 0 0.533184 0.696708 -1.244807 3 1 0 -0.417352 -0.771689 -1.244807 4 6 0 -1.522331 0.985449 -0.713172 5 1 0 -1.393704 2.054202 -0.713173 6 6 0 -2.738459 0.482760 -0.713172 7 1 0 -2.916772 -0.577535 -0.713172 8 1 0 -3.608918 1.110595 -0.713172 9 6 0 0.246571 -0.159613 0.713172 10 1 0 0.417352 0.771689 1.244807 11 1 0 -0.533184 -0.696708 1.244807 12 6 0 1.522331 -0.985449 0.713172 13 1 0 1.393704 -2.054202 0.713173 14 6 0 2.738459 -0.482760 0.713172 15 1 0 2.916772 0.577535 0.713172 16 1 0 3.608918 -1.110595 0.713172 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8341269 1.4405177 1.3967381 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8640664176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.689974521 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17241 -11.17216 -11.16740 -11.16717 -11.15774 Alpha occ. eigenvalues -- -11.15774 -1.09722 -1.05206 -0.97510 -0.86826 Alpha occ. eigenvalues -- -0.75547 -0.75242 -0.66460 -0.63236 -0.61288 Alpha occ. eigenvalues -- -0.57138 -0.55418 -0.52973 -0.50165 -0.47904 Alpha occ. eigenvalues -- -0.45715 -0.37401 -0.35178 Alpha virt. eigenvalues -- 0.17665 0.19626 0.27253 0.29064 0.31251 Alpha virt. eigenvalues -- 0.32027 0.34276 0.34461 0.36105 0.38233 Alpha virt. eigenvalues -- 0.38568 0.39245 0.45118 0.51374 0.52552 Alpha virt. eigenvalues -- 0.58348 0.59798 0.84613 0.89812 0.92434 Alpha virt. eigenvalues -- 0.94143 0.98680 0.99135 1.02556 1.03441 Alpha virt. eigenvalues -- 1.08472 1.09530 1.11870 1.12339 1.13808 Alpha virt. eigenvalues -- 1.19093 1.24550 1.24689 1.30518 1.33300 Alpha virt. eigenvalues -- 1.34941 1.37178 1.38486 1.38761 1.40355 Alpha virt. eigenvalues -- 1.43656 1.45072 1.62127 1.63864 1.71591 Alpha virt. eigenvalues -- 1.77849 1.82917 1.99405 2.17050 2.25455 Alpha virt. eigenvalues -- 2.52070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457368 0.386079 0.390688 0.269801 -0.037561 -0.083079 2 H 0.386079 0.499254 -0.023057 -0.042864 -0.001776 0.002370 3 H 0.390688 -0.023057 0.497185 -0.047579 0.002026 0.000337 4 C 0.269801 -0.042864 -0.047579 5.286184 0.401157 0.534233 5 H -0.037561 -0.001776 0.002026 0.401157 0.456090 -0.043098 6 C -0.083079 0.002370 0.000337 0.534233 -0.043098 5.206149 7 H -0.001883 0.000035 0.001640 -0.054776 0.002310 0.399874 8 H 0.002432 -0.000053 0.000022 -0.050370 -0.002181 0.396446 9 C 0.232651 -0.046552 -0.045489 -0.081007 0.001153 0.000225 10 H -0.045489 -0.001226 0.003039 0.000157 0.000544 0.000336 11 H -0.046552 0.003165 -0.001226 -0.000412 0.000082 0.001966 12 C -0.081007 -0.000412 0.000157 0.004731 -0.000042 -0.000045 13 H 0.001153 0.000082 0.000544 -0.000042 0.000000 0.000002 14 C 0.000225 0.001966 0.000336 -0.000045 0.000002 -0.000001 15 H 0.000215 0.000297 0.000010 -0.000005 0.000000 0.000000 16 H -0.000047 -0.000015 -0.000002 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.001883 0.002432 0.232651 -0.045489 -0.046552 -0.081007 2 H 0.000035 -0.000053 -0.046552 -0.001226 0.003165 -0.000412 3 H 0.001640 0.000022 -0.045489 0.003039 -0.001226 0.000157 4 C -0.054776 -0.050370 -0.081007 0.000157 -0.000412 0.004731 5 H 0.002310 -0.002181 0.001153 0.000544 0.000082 -0.000042 6 C 0.399874 0.396446 0.000225 0.000336 0.001966 -0.000045 7 H 0.470388 -0.021803 0.000215 0.000010 0.000297 -0.000005 8 H -0.021803 0.464765 -0.000047 -0.000002 -0.000015 0.000001 9 C 0.000215 -0.000047 5.457368 0.390688 0.386079 0.269801 10 H 0.000010 -0.000002 0.390688 0.497185 -0.023057 -0.047579 11 H 0.000297 -0.000015 0.386079 -0.023057 0.499254 -0.042864 12 C -0.000005 0.000001 0.269801 -0.047579 -0.042864 5.286184 13 H 0.000000 0.000000 -0.037561 0.002026 -0.001776 0.401157 14 C 0.000000 0.000000 -0.083079 0.000337 0.002370 0.534233 15 H 0.000000 0.000000 -0.001883 0.001640 0.000035 -0.054776 16 H 0.000000 0.000000 0.002432 0.000022 -0.000053 -0.050370 13 14 15 16 1 C 0.001153 0.000225 0.000215 -0.000047 2 H 0.000082 0.001966 0.000297 -0.000015 3 H 0.000544 0.000336 0.000010 -0.000002 4 C -0.000042 -0.000045 -0.000005 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000002 -0.000001 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.037561 -0.083079 -0.001883 0.002432 10 H 0.002026 0.000337 0.001640 0.000022 11 H -0.001776 0.002370 0.000035 -0.000053 12 C 0.401157 0.534233 -0.054776 -0.050370 13 H 0.456090 -0.043098 0.002310 -0.002181 14 C -0.043098 5.206149 0.399874 0.396446 15 H 0.002310 0.399874 0.470388 -0.021803 16 H -0.002181 0.396446 -0.021803 0.464765 Mulliken charges: 1 1 C -0.444994 2 H 0.222706 3 H 0.221368 4 C -0.219164 5 H 0.221294 6 C -0.415714 7 H 0.203698 8 H 0.210807 9 C -0.444994 10 H 0.221368 11 H 0.222706 12 C -0.219164 13 H 0.221294 14 C -0.415714 15 H 0.203698 16 H 0.210807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000920 4 C 0.002130 6 C -0.001210 9 C -0.000920 12 C 0.002130 14 C -0.001210 Electronic spatial extent (au): = 881.2799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9366 YY= -36.2066 ZZ= -42.7557 XY= 0.6098 XZ= -0.4723 YZ= 0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0297 YY= 2.7597 ZZ= -3.7894 XY= 0.6098 XZ= -0.4723 YZ= 0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -810.0591 YYYY= -158.9707 ZZZZ= -195.2688 XXXY= 97.7989 XXXZ= -117.9064 YYYX= 103.0911 YYYZ= 40.9662 ZZZX= -146.0294 ZZZY= 50.7245 XXYY= -161.1103 XXZZ= -197.1778 YYZZ= -59.7454 XXYZ= 13.7629 YYXZ= -38.5912 ZZXY= 44.2194 N-N= 2.138640664176D+02 E-N=-9.659247908448D+02 KE= 2.312645035794D+02 Symmetry AG KE= 1.171588613551D+02 Symmetry AU KE= 1.141056422243D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004093449 -0.001706891 -0.007311626 2 1 -0.000359870 -0.001224057 0.001210418 3 1 0.000135225 0.000426915 0.000275497 4 6 0.003030861 -0.000363897 -0.000372486 5 1 0.000414145 -0.000214787 0.001272767 6 6 -0.000024760 -0.000655482 0.000215852 7 1 0.000198570 0.000023028 -0.000941246 8 1 -0.000214402 -0.000081213 0.000695409 9 6 0.004093449 0.001706891 0.007311626 10 1 -0.000135225 -0.000426915 -0.000275497 11 1 0.000359870 0.001224057 -0.001210418 12 6 -0.003030861 0.000363897 0.000372486 13 1 -0.000414145 0.000214787 -0.001272767 14 6 0.000024760 0.000655482 -0.000215852 15 1 -0.000198570 -0.000023028 0.000941246 16 1 0.000214402 0.000081213 -0.000695409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311626 RMS 0.001933615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004088475 RMS 0.001296241 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 --- 0.00230 0.00505 0.00505 0.01622 0.01622 Eigenvalues --- 0.03201 0.03201 0.03201 0.03201 0.04044 Eigenvalues --- 0.04044 0.05371 0.05371 0.09239 0.09239 Eigenvalues --- 0.12778 0.12778 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.28292 0.30393 0.30393 Eigenvalues --- 0.35294 0.35294 0.35294 0.35294 0.36425 Eigenvalues --- 0.36425 0.36583 0.36583 0.36822 0.36822 Eigenvalues --- 0.62957 0.62957 RFO step: Lambda=-1.63505962D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06028092 RMS(Int)= 0.00171163 Iteration 2 RMS(Cart)= 0.00198526 RMS(Int)= 0.00008390 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00008390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008390 ClnCor: largest displacement from symmetrization is 2.53D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05201 -0.00146 0.00000 -0.00411 -0.00411 2.04790 R2 2.05201 -0.00052 0.00000 -0.00147 -0.00147 2.05053 R3 2.87187 -0.00356 0.00000 -0.01165 -0.01165 2.86022 R4 2.91505 0.00409 0.00000 0.01437 0.01437 2.92942 R5 2.03422 -0.00016 0.00000 -0.00045 -0.00045 2.03378 R6 2.48674 0.00031 0.00000 0.00049 0.00049 2.48723 R7 2.03180 -0.00006 0.00000 -0.00015 -0.00015 2.03165 R8 2.02816 0.00013 0.00000 0.00034 0.00034 2.02850 R9 2.05201 -0.00052 0.00000 -0.00147 -0.00147 2.05053 R10 2.05201 -0.00146 0.00000 -0.00411 -0.00411 2.04790 R11 2.87187 -0.00356 0.00000 -0.01165 -0.01165 2.86022 R12 2.03422 -0.00016 0.00000 -0.00045 -0.00045 2.03378 R13 2.48674 0.00031 0.00000 0.00049 0.00049 2.48723 R14 2.03180 -0.00006 0.00000 -0.00015 -0.00015 2.03165 R15 2.02816 0.00013 0.00000 0.00034 0.00034 2.02850 A1 1.87282 -0.00045 0.00000 0.00258 0.00259 1.87541 A2 1.91137 0.00186 0.00000 0.00598 0.00573 1.91710 A3 1.90233 -0.00047 0.00000 -0.01285 -0.01291 1.88942 A4 1.91137 0.00098 0.00000 0.00927 0.00931 1.92069 A5 1.90233 0.00181 0.00000 0.01347 0.01356 1.91589 A6 1.96148 -0.00361 0.00000 -0.01762 -0.01767 1.94381 A7 2.02552 0.00020 0.00000 0.00016 -0.00003 2.02549 A8 2.17513 -0.00129 0.00000 -0.00582 -0.00601 2.16912 A9 2.08254 0.00109 0.00000 0.00566 0.00547 2.08800 A10 2.12937 -0.00039 0.00000 -0.00241 -0.00241 2.12696 A11 2.12477 0.00039 0.00000 0.00240 0.00240 2.12717 A12 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A13 1.90233 0.00181 0.00000 0.01347 0.01356 1.91589 A14 1.90233 -0.00047 0.00000 -0.01285 -0.01291 1.88942 A15 1.96148 -0.00361 0.00000 -0.01762 -0.01767 1.94381 A16 1.87282 -0.00045 0.00000 0.00258 0.00259 1.87541 A17 1.91137 0.00098 0.00000 0.00927 0.00931 1.92069 A18 1.91137 0.00186 0.00000 0.00598 0.00573 1.91710 A19 2.02552 0.00020 0.00000 0.00016 -0.00003 2.02549 A20 2.17513 -0.00129 0.00000 -0.00582 -0.00601 2.16912 A21 2.08254 0.00109 0.00000 0.00566 0.00547 2.08800 A22 2.12937 -0.00039 0.00000 -0.00241 -0.00241 2.12696 A23 2.12477 0.00039 0.00000 0.00240 0.00240 2.12717 A24 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 D1 -0.54618 -0.00009 0.00000 -0.11138 -0.11131 -0.65749 D2 2.59541 0.00056 0.00000 -0.07482 -0.07480 2.52061 D3 -2.59541 -0.00121 0.00000 -0.12339 -0.12340 -2.71881 D4 0.54618 -0.00056 0.00000 -0.08683 -0.08689 0.45929 D5 1.57080 -0.00179 0.00000 -0.13524 -0.13523 1.43557 D6 -1.57080 -0.00113 0.00000 -0.09868 -0.09872 -1.66951 D7 1.10269 -0.00021 0.00000 -0.00344 -0.00335 1.09934 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.01945 -0.00034 0.00000 -0.01295 -0.01279 -1.03224 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.10269 0.00021 0.00000 0.00344 0.00335 -1.09934 D12 1.01945 -0.00012 0.00000 -0.00952 -0.00944 1.01001 D13 -1.01945 0.00012 0.00000 0.00952 0.00944 -1.01001 D14 1.01945 0.00034 0.00000 0.01295 0.01279 1.03224 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00115 0.00000 -0.04294 -0.04297 -0.04297 D17 3.14159 -0.00094 0.00000 -0.03666 -0.03669 3.10490 D18 3.14159 -0.00047 0.00000 -0.00527 -0.00523 3.13636 D19 0.00000 -0.00026 0.00000 0.00101 0.00104 0.00104 D20 -1.57080 0.00179 0.00000 0.13524 0.13523 -1.43557 D21 1.57080 0.00113 0.00000 0.09868 0.09872 1.66951 D22 2.59541 0.00121 0.00000 0.12339 0.12340 2.71881 D23 -0.54618 0.00056 0.00000 0.08683 0.08689 -0.45929 D24 0.54618 0.00009 0.00000 0.11138 0.11131 0.65749 D25 -2.59541 -0.00056 0.00000 0.07482 0.07480 -2.52061 D26 0.00000 0.00115 0.00000 0.04294 0.04297 0.04297 D27 3.14159 0.00094 0.00000 0.03666 0.03669 -3.10490 D28 -3.14159 0.00047 0.00000 0.00527 0.00523 -3.13636 D29 0.00000 0.00026 0.00000 -0.00101 -0.00104 -0.00104 Item Value Threshold Converged? Maximum Force 0.004088 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.191861 0.001800 NO RMS Displacement 0.060380 0.001200 NO Predicted change in Energy=-9.363944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425909 -0.123636 -1.012955 2 1 0 0.348745 0.380480 -1.578806 3 1 0 -0.620771 -1.072558 -1.501840 4 6 0 -1.682515 0.719915 -0.997836 5 1 0 -1.536899 1.783569 -0.922309 6 6 0 -2.904081 0.230975 -1.030429 7 1 0 -3.090933 -0.824765 -1.110107 8 1 0 -3.769588 0.864274 -0.984661 9 6 0 0.104855 -0.372330 0.422144 10 1 0 0.299718 0.576591 0.911028 11 1 0 -0.669798 -0.876447 0.987994 12 6 0 1.361462 -1.215882 0.407024 13 1 0 1.215845 -2.279536 0.331498 14 6 0 2.583028 -0.726942 0.439617 15 1 0 2.769880 0.328798 0.519295 16 1 0 3.448534 -1.360240 0.393849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083701 0.000000 3 H 1.085096 1.748487 0.000000 4 C 1.513561 2.139804 2.143427 0.000000 5 H 2.209060 2.440348 3.054932 1.076229 0.000000 6 C 2.503476 3.302112 2.671129 1.316187 2.071576 7 H 2.757422 3.674736 2.513276 2.093390 3.041989 8 H 3.486682 4.189001 3.732805 2.092101 2.415345 9 C 1.550184 2.151745 2.172226 2.530620 3.025031 10 H 2.172226 2.498027 3.064136 2.755640 2.862007 11 H 2.151745 3.034099 2.498027 2.741804 3.387744 12 C 2.530620 2.741804 2.755640 3.871271 4.377708 13 H 3.025031 3.387744 2.862007 4.377708 5.065417 14 C 3.395238 3.208182 3.762052 4.728057 5.013113 15 H 3.572892 3.204152 4.188711 4.720008 4.768954 16 H 4.303440 4.065731 4.498405 5.708897 6.039069 6 7 8 9 10 6 C 0.000000 7 H 1.075104 0.000000 8 H 1.073436 1.824598 0.000000 9 C 3.395238 3.572892 4.303440 0.000000 10 H 3.762052 4.188711 4.498405 1.085096 0.000000 11 H 3.208182 3.204152 4.065731 1.083701 1.748487 12 C 4.728057 4.720008 5.708897 1.513561 2.143427 13 H 5.013113 4.768954 6.039069 2.209060 3.054932 14 C 5.760816 5.882605 6.701959 2.503476 2.671129 15 H 5.882605 6.191509 6.731512 2.757422 2.513276 16 H 6.701959 6.731512 7.677893 3.486682 3.732805 11 12 13 14 15 11 H 0.000000 12 C 2.139804 0.000000 13 H 2.440348 1.076229 0.000000 14 C 3.302112 1.316187 2.071576 0.000000 15 H 3.674736 2.093390 3.041989 1.075104 0.000000 16 H 4.189001 2.092101 2.415345 1.073436 1.824598 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265382 0.124347 -0.717550 2 1 0 0.509272 0.628464 -1.283400 3 1 0 -0.460245 -0.824575 -1.206434 4 6 0 -1.521988 0.967899 -0.702430 5 1 0 -1.376372 2.031553 -0.626904 6 6 0 -2.743554 0.478958 -0.735023 7 1 0 -2.930407 -0.576781 -0.814701 8 1 0 -3.609061 1.112257 -0.689255 9 6 0 0.265382 -0.124347 0.717550 10 1 0 0.460245 0.824575 1.206434 11 1 0 -0.509272 -0.628464 1.283400 12 6 0 1.521988 -0.967899 0.702430 13 1 0 1.376372 -2.031553 0.626904 14 6 0 2.743554 -0.478958 0.735023 15 1 0 2.930407 0.576781 0.814701 16 1 0 3.609061 -1.112257 0.689255 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1090340 1.4323748 1.4002455 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0487388370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.77D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003212 0.000046 -0.000487 Ang= 0.37 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691201653 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001247208 0.001642050 -0.003164103 2 1 0.000501459 -0.000310315 -0.000558270 3 1 -0.000000224 -0.000265385 0.001447992 4 6 0.000500979 -0.001276005 0.001121633 5 1 0.000264092 -0.000049159 0.000832217 6 6 -0.000418091 0.000253523 -0.000980582 7 1 0.000129398 0.000065479 0.000018471 8 1 -0.000047645 -0.000056291 -0.000082110 9 6 0.001247208 -0.001642050 0.003164103 10 1 0.000000224 0.000265385 -0.001447992 11 1 -0.000501459 0.000310315 0.000558270 12 6 -0.000500979 0.001276005 -0.001121633 13 1 -0.000264092 0.000049159 -0.000832217 14 6 0.000418091 -0.000253523 0.000980582 15 1 -0.000129398 -0.000065479 -0.000018471 16 1 0.000047645 0.000056291 0.000082110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164103 RMS 0.000962334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372678 RMS 0.000466115 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-03 DEPred=-9.36D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1495D+00 Trust test= 1.31D+00 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00230 0.00505 0.01628 0.01791 Eigenvalues --- 0.03200 0.03201 0.03201 0.03350 0.04146 Eigenvalues --- 0.04710 0.05401 0.05410 0.08858 0.09065 Eigenvalues --- 0.12667 0.13161 0.15911 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.21616 0.21946 Eigenvalues --- 0.22002 0.23426 0.27988 0.30271 0.30393 Eigenvalues --- 0.35260 0.35294 0.35294 0.36077 0.36425 Eigenvalues --- 0.36450 0.36583 0.36587 0.36822 0.36826 Eigenvalues --- 0.62946 0.62957 RFO step: Lambda=-9.05594582D-04 EMin= 2.19941112D-03 Quartic linear search produced a step of 0.74938. Iteration 1 RMS(Cart)= 0.10472416 RMS(Int)= 0.00433284 Iteration 2 RMS(Cart)= 0.00555691 RMS(Int)= 0.00008895 Iteration 3 RMS(Cart)= 0.00001214 RMS(Int)= 0.00008853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008853 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04790 0.00051 -0.00308 0.00304 -0.00004 2.04786 R2 2.05053 -0.00042 -0.00110 -0.00164 -0.00275 2.04779 R3 2.86022 -0.00094 -0.00873 -0.00284 -0.01157 2.84864 R4 2.92942 0.00137 0.01077 0.00517 0.01593 2.94536 R5 2.03378 0.00005 -0.00034 0.00028 -0.00005 2.03372 R6 2.48723 0.00024 0.00037 0.00053 0.00089 2.48813 R7 2.03165 -0.00009 -0.00011 -0.00036 -0.00047 2.03118 R8 2.02850 0.00000 0.00026 -0.00005 0.00020 2.02870 R9 2.05053 -0.00042 -0.00110 -0.00164 -0.00275 2.04779 R10 2.04790 0.00051 -0.00308 0.00304 -0.00004 2.04786 R11 2.86022 -0.00094 -0.00873 -0.00284 -0.01157 2.84864 R12 2.03378 0.00005 -0.00034 0.00028 -0.00005 2.03372 R13 2.48723 0.00024 0.00037 0.00053 0.00089 2.48813 R14 2.03165 -0.00009 -0.00011 -0.00036 -0.00047 2.03118 R15 2.02850 0.00000 0.00026 -0.00005 0.00020 2.02870 A1 1.87541 0.00009 0.00194 0.00425 0.00609 1.88149 A2 1.91710 0.00059 0.00429 0.01062 0.01463 1.93173 A3 1.88942 0.00003 -0.00967 0.00331 -0.00633 1.88309 A4 1.92069 0.00047 0.00698 0.00010 0.00699 1.92768 A5 1.91589 -0.00044 0.01016 -0.01472 -0.00448 1.91141 A6 1.94381 -0.00071 -0.01324 -0.00322 -0.01651 1.92730 A7 2.02549 -0.00054 -0.00002 -0.00454 -0.00470 2.02079 A8 2.16912 0.00050 -0.00450 0.00483 0.00019 2.16931 A9 2.08800 0.00005 0.00410 0.00047 0.00442 2.09243 A10 2.12696 -0.00021 -0.00181 -0.00165 -0.00346 2.12349 A11 2.12717 0.00018 0.00180 0.00139 0.00318 2.13035 A12 2.02904 0.00003 0.00000 0.00025 0.00024 2.02928 A13 1.91589 -0.00044 0.01016 -0.01472 -0.00448 1.91141 A14 1.88942 0.00003 -0.00967 0.00331 -0.00633 1.88309 A15 1.94381 -0.00071 -0.01324 -0.00322 -0.01651 1.92730 A16 1.87541 0.00009 0.00194 0.00425 0.00609 1.88149 A17 1.92069 0.00047 0.00698 0.00010 0.00699 1.92768 A18 1.91710 0.00059 0.00429 0.01062 0.01463 1.93173 A19 2.02549 -0.00054 -0.00002 -0.00454 -0.00470 2.02079 A20 2.16912 0.00050 -0.00450 0.00483 0.00019 2.16931 A21 2.08800 0.00005 0.00410 0.00047 0.00442 2.09243 A22 2.12696 -0.00021 -0.00181 -0.00165 -0.00346 2.12349 A23 2.12717 0.00018 0.00180 0.00139 0.00318 2.13035 A24 2.02904 0.00003 0.00000 0.00025 0.00024 2.02928 D1 -0.65749 -0.00027 -0.08341 -0.10004 -0.18331 -0.84080 D2 2.52061 -0.00042 -0.05605 -0.12455 -0.18050 2.34011 D3 -2.71881 -0.00102 -0.09247 -0.11174 -0.20429 -2.92310 D4 0.45929 -0.00118 -0.06511 -0.13625 -0.20148 0.25781 D5 1.43557 -0.00030 -0.10134 -0.09098 -0.19232 1.24325 D6 -1.66951 -0.00046 -0.07398 -0.11549 -0.18952 -1.85903 D7 1.09934 0.00012 -0.00251 0.00117 -0.00122 1.09812 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.03224 0.00031 -0.00958 0.01332 0.00389 -1.02835 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09934 -0.00012 0.00251 -0.00117 0.00122 -1.09812 D12 1.01001 0.00019 -0.00707 0.01215 0.00511 1.01513 D13 -1.01001 -0.00019 0.00707 -0.01215 -0.00511 -1.01513 D14 1.03224 -0.00031 0.00958 -0.01332 -0.00389 1.02835 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.04297 0.00009 -0.03220 0.01876 -0.01347 -0.05644 D17 3.10490 0.00014 -0.02750 0.02002 -0.00751 3.09739 D18 3.13636 -0.00006 -0.00392 -0.00648 -0.01037 3.12599 D19 0.00104 -0.00001 0.00078 -0.00522 -0.00441 -0.00337 D20 -1.43557 0.00030 0.10134 0.09098 0.19232 -1.24325 D21 1.66951 0.00046 0.07398 0.11549 0.18952 1.85903 D22 2.71881 0.00102 0.09247 0.11174 0.20429 2.92310 D23 -0.45929 0.00118 0.06511 0.13625 0.20148 -0.25781 D24 0.65749 0.00027 0.08341 0.10004 0.18331 0.84080 D25 -2.52061 0.00042 0.05605 0.12455 0.18050 -2.34011 D26 0.04297 -0.00009 0.03220 -0.01876 0.01347 0.05644 D27 -3.10490 -0.00014 0.02750 -0.02002 0.00751 -3.09739 D28 -3.13636 0.00006 0.00392 0.00648 0.01037 -3.12599 D29 -0.00104 0.00001 -0.00078 0.00522 0.00441 0.00337 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.308660 0.001800 NO RMS Displacement 0.105038 0.001200 NO Predicted change in Energy=-1.010403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467665 -0.170637 -1.007448 2 1 0 0.284147 0.275761 -1.647656 3 1 0 -0.704875 -1.149335 -1.407649 4 6 0 -1.703408 0.691174 -0.956592 5 1 0 -1.536477 1.738528 -0.773860 6 6 0 -2.932229 0.233832 -1.076720 7 1 0 -3.131384 -0.803929 -1.273442 8 1 0 -3.789404 0.875005 -0.995218 9 6 0 0.146612 -0.325329 0.416636 10 1 0 0.383822 0.653368 0.816838 11 1 0 -0.605201 -0.771728 1.056845 12 6 0 1.382355 -1.187141 0.365780 13 1 0 1.215424 -2.234494 0.183048 14 6 0 2.611176 -0.729799 0.485909 15 1 0 2.810330 0.307962 0.682631 16 1 0 3.468350 -1.370972 0.404406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083679 0.000000 3 H 1.083642 1.751191 0.000000 4 C 1.507437 2.144881 2.141961 0.000000 5 H 2.200416 2.493567 3.071319 1.076200 0.000000 6 C 2.498493 3.266926 2.642683 1.316660 2.074598 7 H 2.750856 3.601613 2.454640 2.091612 3.042597 8 H 3.482451 4.168763 3.712461 2.094436 2.422880 9 C 1.558615 2.154421 2.175324 2.518255 2.917117 10 H 2.175324 2.495246 3.063225 2.739163 2.719455 11 H 2.154421 3.033562 2.495246 2.720307 3.243476 12 C 2.518255 2.720307 2.739163 3.846904 4.286945 13 H 2.917117 3.243476 2.719455 4.286945 4.926818 14 C 3.467281 3.313354 3.841584 4.766089 4.988254 15 H 3.718962 3.436987 4.341620 4.817441 4.802355 16 H 4.350443 4.130598 4.555050 5.731653 6.008793 6 7 8 9 10 6 C 0.000000 7 H 1.074854 0.000000 8 H 1.073542 1.824615 0.000000 9 C 3.467281 3.718962 4.350443 0.000000 10 H 3.841584 4.341620 4.555050 1.083642 0.000000 11 H 3.313354 3.436987 4.130598 1.083679 1.751191 12 C 4.766089 4.817441 5.731653 1.507437 2.141961 13 H 4.988254 4.802355 6.008793 2.200416 3.071319 14 C 5.839498 6.006480 6.762880 2.498493 2.642683 15 H 6.006480 6.353463 6.833242 2.750856 2.454640 16 H 6.762880 6.833242 7.725177 3.482451 3.712461 11 12 13 14 15 11 H 0.000000 12 C 2.144881 0.000000 13 H 2.493567 1.076200 0.000000 14 C 3.266926 1.316660 2.074598 0.000000 15 H 3.601613 2.091612 3.042597 1.074854 0.000000 16 H 4.168763 2.094436 2.422880 1.073542 1.824615 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307139 0.077346 -0.712042 2 1 0 0.444674 0.523745 -1.352251 3 1 0 -0.544349 -0.901352 -1.112244 4 6 0 -1.542882 0.939157 -0.661186 5 1 0 -1.375950 1.986511 -0.478454 6 6 0 -2.771703 0.481816 -0.781314 7 1 0 -2.970857 -0.555946 -0.978037 8 1 0 -3.628877 1.122989 -0.699812 9 6 0 0.307139 -0.077346 0.712042 10 1 0 0.544349 0.901352 1.112244 11 1 0 -0.444674 -0.523745 1.352251 12 6 0 1.542882 -0.939157 0.661186 13 1 0 1.375950 -1.986511 0.478454 14 6 0 2.771703 -0.481816 0.781314 15 1 0 2.970857 0.555946 0.978037 16 1 0 3.628877 -1.122989 0.699812 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9455943 1.4003424 1.3836776 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8226562550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001563 -0.000261 -0.001797 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692173838 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001289136 0.001925036 0.002862616 2 1 -0.000124451 0.000544269 -0.001113591 3 1 -0.000483869 -0.000533580 0.000378453 4 6 -0.001670931 -0.001171955 -0.000804471 5 1 -0.000039090 0.000156896 0.000686490 6 6 0.000019701 0.000767999 -0.001146856 7 1 -0.000115240 -0.000072693 0.000751454 8 1 0.000228768 0.000128583 -0.000327037 9 6 -0.001289136 -0.001925036 -0.002862616 10 1 0.000483869 0.000533580 -0.000378453 11 1 0.000124451 -0.000544269 0.001113591 12 6 0.001670931 0.001171955 0.000804471 13 1 0.000039090 -0.000156896 -0.000686490 14 6 -0.000019701 -0.000767999 0.001146856 15 1 0.000115240 0.000072693 -0.000751454 16 1 -0.000228768 -0.000128583 0.000327037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862616 RMS 0.000994793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609543 RMS 0.000738103 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -9.72D-04 DEPred=-1.01D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 8.4853D-01 2.0026D+00 Trust test= 9.62D-01 RLast= 6.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00505 0.01635 0.01791 Eigenvalues --- 0.03201 0.03201 0.03211 0.03455 0.04262 Eigenvalues --- 0.04738 0.05467 0.05479 0.08871 0.09098 Eigenvalues --- 0.12551 0.13024 0.15948 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21893 0.21938 Eigenvalues --- 0.22002 0.25015 0.28337 0.30393 0.31124 Eigenvalues --- 0.35294 0.35294 0.35353 0.36179 0.36425 Eigenvalues --- 0.36513 0.36583 0.36589 0.36822 0.36841 Eigenvalues --- 0.62957 0.62992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.78917226D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26081 -0.26081 Iteration 1 RMS(Cart)= 0.05857117 RMS(Int)= 0.00112853 Iteration 2 RMS(Cart)= 0.00154424 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 0.00080 -0.00001 0.00131 0.00130 2.04916 R2 2.04779 0.00045 -0.00072 0.00151 0.00079 2.04858 R3 2.84864 0.00115 -0.00302 0.00237 -0.00065 2.84799 R4 2.94536 -0.00065 0.00416 -0.00019 0.00397 2.94932 R5 2.03372 0.00026 -0.00001 0.00075 0.00074 2.03446 R6 2.48813 -0.00034 0.00023 -0.00066 -0.00042 2.48770 R7 2.03118 -0.00005 -0.00012 -0.00014 -0.00026 2.03092 R8 2.02870 -0.00013 0.00005 -0.00035 -0.00030 2.02840 R9 2.04779 0.00045 -0.00072 0.00151 0.00079 2.04858 R10 2.04786 0.00080 -0.00001 0.00131 0.00130 2.04916 R11 2.84864 0.00115 -0.00302 0.00237 -0.00065 2.84799 R12 2.03372 0.00026 -0.00001 0.00075 0.00074 2.03446 R13 2.48813 -0.00034 0.00023 -0.00066 -0.00042 2.48770 R14 2.03118 -0.00005 -0.00012 -0.00014 -0.00026 2.03092 R15 2.02870 -0.00013 0.00005 -0.00035 -0.00030 2.02840 A1 1.88149 0.00045 0.00159 -0.00007 0.00148 1.88297 A2 1.93173 -0.00125 0.00381 -0.00810 -0.00433 1.92740 A3 1.88309 0.00000 -0.00165 0.00326 0.00164 1.88473 A4 1.92768 -0.00085 0.00182 -0.00590 -0.00411 1.92356 A5 1.91141 -0.00100 -0.00117 -0.00121 -0.00237 1.90905 A6 1.92730 0.00261 -0.00431 0.01195 0.00765 1.93495 A7 2.02079 -0.00066 -0.00123 -0.00279 -0.00402 2.01676 A8 2.16931 0.00142 0.00005 0.00592 0.00597 2.17528 A9 2.09243 -0.00076 0.00115 -0.00303 -0.00187 2.09055 A10 2.12349 0.00027 -0.00090 0.00183 0.00091 2.12440 A11 2.13035 -0.00032 0.00083 -0.00215 -0.00134 2.12901 A12 2.02928 0.00006 0.00006 0.00044 0.00049 2.02977 A13 1.91141 -0.00100 -0.00117 -0.00121 -0.00237 1.90905 A14 1.88309 0.00000 -0.00165 0.00326 0.00164 1.88473 A15 1.92730 0.00261 -0.00431 0.01195 0.00765 1.93495 A16 1.88149 0.00045 0.00159 -0.00007 0.00148 1.88297 A17 1.92768 -0.00085 0.00182 -0.00590 -0.00411 1.92356 A18 1.93173 -0.00125 0.00381 -0.00810 -0.00433 1.92740 A19 2.02079 -0.00066 -0.00123 -0.00279 -0.00402 2.01676 A20 2.16931 0.00142 0.00005 0.00592 0.00597 2.17528 A21 2.09243 -0.00076 0.00115 -0.00303 -0.00187 2.09055 A22 2.12349 0.00027 -0.00090 0.00183 0.00091 2.12440 A23 2.13035 -0.00032 0.00083 -0.00215 -0.00134 2.12901 A24 2.02928 0.00006 0.00006 0.00044 0.00049 2.02977 D1 -0.84080 -0.00069 -0.04781 -0.05971 -0.10748 -0.94828 D2 2.34011 -0.00090 -0.04708 -0.06259 -0.10963 2.23048 D3 -2.92310 0.00009 -0.05328 -0.05065 -0.10396 -3.02705 D4 0.25781 -0.00011 -0.05255 -0.05353 -0.10610 0.15171 D5 1.24325 0.00019 -0.05016 -0.05314 -0.10331 1.13994 D6 -1.85903 -0.00002 -0.04943 -0.05602 -0.10545 -1.96448 D7 1.09812 0.00001 -0.00032 -0.00110 -0.00140 1.09672 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.02835 0.00004 0.00101 -0.00068 0.00035 -1.02800 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09812 -0.00001 0.00032 0.00110 0.00140 -1.09672 D12 1.01513 0.00003 0.00133 0.00042 0.00175 1.01687 D13 -1.01513 -0.00003 -0.00133 -0.00042 -0.00175 -1.01687 D14 1.02835 -0.00004 -0.00101 0.00068 -0.00035 1.02800 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.05644 0.00076 -0.00351 0.02024 0.01672 -0.03972 D17 3.09739 0.00041 -0.00196 0.00776 0.00580 3.10319 D18 3.12599 0.00054 -0.00270 0.01723 0.01453 3.14051 D19 -0.00337 0.00019 -0.00115 0.00475 0.00360 0.00023 D20 -1.24325 -0.00019 0.05016 0.05314 0.10331 -1.13994 D21 1.85903 0.00002 0.04943 0.05602 0.10545 1.96448 D22 2.92310 -0.00009 0.05328 0.05065 0.10396 3.02705 D23 -0.25781 0.00011 0.05255 0.05353 0.10610 -0.15171 D24 0.84080 0.00069 0.04781 0.05971 0.10748 0.94828 D25 -2.34011 0.00090 0.04708 0.06259 0.10963 -2.23048 D26 0.05644 -0.00076 0.00351 -0.02024 -0.01672 0.03972 D27 -3.09739 -0.00041 0.00196 -0.00776 -0.00580 -3.10319 D28 -3.12599 -0.00054 0.00270 -0.01723 -0.01453 -3.14051 D29 0.00337 -0.00019 0.00115 -0.00475 -0.00360 -0.00023 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.145389 0.001800 NO RMS Displacement 0.058407 0.001200 NO Predicted change in Energy=-2.270661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496089 -0.191365 -0.997652 2 1 0 0.230354 0.231394 -1.682788 3 1 0 -0.753013 -1.182236 -1.354518 4 6 0 -1.727494 0.675324 -0.935827 5 1 0 -1.554992 1.710895 -0.697325 6 6 0 -2.957797 0.240766 -1.110517 7 1 0 -3.165667 -0.786012 -1.350379 8 1 0 -3.807952 0.890161 -1.022918 9 6 0 0.175035 -0.304602 0.406841 10 1 0 0.431960 0.686269 0.763707 11 1 0 -0.551407 -0.727361 1.091976 12 6 0 1.406441 -1.171291 0.345015 13 1 0 1.233939 -2.206862 0.106513 14 6 0 2.636744 -0.736732 0.519706 15 1 0 2.844614 0.290046 0.759567 16 1 0 3.486899 -1.386127 0.432107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084368 0.000000 3 H 1.084061 1.753032 0.000000 4 C 1.507094 2.142007 2.139029 0.000000 5 H 2.197741 2.519429 3.073318 1.076591 0.000000 6 C 2.501896 3.239119 2.635440 1.316436 2.073613 7 H 2.757657 3.560698 2.444976 2.091817 3.042253 8 H 3.484075 4.144553 3.706405 2.093334 2.419803 9 C 1.560715 2.157985 2.175753 2.526386 2.876526 10 H 2.175753 2.496576 3.063062 2.748049 2.670664 11 H 2.157985 3.038039 2.496576 2.731793 3.186515 12 C 2.526386 2.731793 2.748049 3.856435 4.261872 13 H 2.876526 3.186515 2.670664 4.261872 4.875768 14 C 3.523413 3.402787 3.898928 4.812385 5.004267 15 H 3.805242 3.578113 4.424917 4.891520 4.847461 16 H 4.397256 4.206452 4.605481 5.771544 6.023938 6 7 8 9 10 6 C 0.000000 7 H 1.074717 0.000000 8 H 1.073383 1.824641 0.000000 9 C 3.523413 3.805242 4.397256 0.000000 10 H 3.898928 4.424917 4.605481 1.084061 0.000000 11 H 3.402787 3.578113 4.206452 1.084368 1.753032 12 C 4.812385 4.891520 5.771544 1.507094 2.139029 13 H 5.004267 4.847461 6.023938 2.197741 3.073318 14 C 5.908639 6.096525 6.823531 2.501896 2.635440 15 H 6.096525 6.460128 6.913323 2.757657 2.444976 16 H 6.823531 6.913323 7.779039 3.484075 3.706405 11 12 13 14 15 11 H 0.000000 12 C 2.142007 0.000000 13 H 2.519429 1.076591 0.000000 14 C 3.239119 1.316436 2.073613 0.000000 15 H 3.560698 2.091817 3.042253 1.074717 0.000000 16 H 4.144553 2.093334 2.419803 1.073383 1.824641 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335562 0.056619 -0.702246 2 1 0 0.390881 0.479378 -1.387382 3 1 0 -0.592486 -0.934252 -1.059113 4 6 0 -1.566967 0.923308 -0.640421 5 1 0 -1.394465 1.958879 -0.401919 6 6 0 -2.797270 0.488749 -0.815112 7 1 0 -3.005140 -0.538029 -1.054973 8 1 0 -3.647426 1.138144 -0.727513 9 6 0 0.335562 -0.056619 0.702246 10 1 0 0.592486 0.934252 1.059113 11 1 0 -0.390881 -0.479378 1.387382 12 6 0 1.566967 -0.923308 0.640421 13 1 0 1.394465 -1.958879 0.401919 14 6 0 2.797270 -0.488749 0.815112 15 1 0 3.005140 0.538029 1.054973 16 1 0 3.647426 -1.138144 0.727513 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5940773 1.3738152 1.3580744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2876579366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000208 0.000101 -0.001176 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692446212 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002030355 0.000657892 0.003250205 2 1 -0.000017144 0.000333401 -0.000800676 3 1 -0.000119483 -0.000270423 0.000022545 4 6 -0.001082637 -0.000432998 0.000495382 5 1 -0.000073165 0.000212766 -0.000086763 6 6 0.000151580 0.000169057 -0.000170870 7 1 -0.000107701 -0.000029908 0.000261233 8 1 0.000137320 0.000193232 -0.000470671 9 6 -0.002030355 -0.000657892 -0.003250205 10 1 0.000119483 0.000270423 -0.000022545 11 1 0.000017144 -0.000333401 0.000800676 12 6 0.001082637 0.000432998 -0.000495382 13 1 0.000073165 -0.000212766 0.000086763 14 6 -0.000151580 -0.000169057 0.000170870 15 1 0.000107701 0.000029908 -0.000261233 16 1 -0.000137320 -0.000193232 0.000470671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250205 RMS 0.000867511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584899 RMS 0.000497443 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -2.72D-04 DEPred=-2.27D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.4270D+00 1.1075D+00 Trust test= 1.20D+00 RLast= 3.69D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00230 0.00505 0.01636 0.01835 Eigenvalues --- 0.03201 0.03201 0.03203 0.03337 0.04222 Eigenvalues --- 0.04638 0.05436 0.05454 0.08870 0.08944 Eigenvalues --- 0.12597 0.12924 0.15929 0.15981 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.21805 0.21952 Eigenvalues --- 0.22002 0.22369 0.29243 0.30393 0.30404 Eigenvalues --- 0.35246 0.35294 0.35294 0.35687 0.36414 Eigenvalues --- 0.36425 0.36581 0.36583 0.36822 0.36825 Eigenvalues --- 0.62948 0.62957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.32304843D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39865 -0.57655 0.17791 Iteration 1 RMS(Cart)= 0.01861020 RMS(Int)= 0.00013863 Iteration 2 RMS(Cart)= 0.00022744 RMS(Int)= 0.00002805 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002805 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 0.00062 0.00053 0.00121 0.00173 2.05089 R2 2.04858 0.00027 0.00080 0.00038 0.00118 2.04976 R3 2.84799 0.00086 0.00180 0.00088 0.00268 2.85067 R4 2.94932 -0.00258 -0.00125 -0.00970 -0.01095 2.93837 R5 2.03446 0.00017 0.00030 0.00037 0.00068 2.03514 R6 2.48770 -0.00023 -0.00033 -0.00024 -0.00057 2.48714 R7 2.03092 -0.00001 -0.00002 -0.00003 -0.00005 2.03087 R8 2.02840 -0.00003 -0.00016 0.00005 -0.00010 2.02830 R9 2.04858 0.00027 0.00080 0.00038 0.00118 2.04976 R10 2.04916 0.00062 0.00053 0.00121 0.00173 2.05089 R11 2.84799 0.00086 0.00180 0.00088 0.00268 2.85067 R12 2.03446 0.00017 0.00030 0.00037 0.00068 2.03514 R13 2.48770 -0.00023 -0.00033 -0.00024 -0.00057 2.48714 R14 2.03092 -0.00001 -0.00002 -0.00003 -0.00005 2.03087 R15 2.02840 -0.00003 -0.00016 0.00005 -0.00010 2.02830 A1 1.88297 0.00010 -0.00049 -0.00117 -0.00168 1.88130 A2 1.92740 -0.00066 -0.00433 -0.00174 -0.00609 1.92131 A3 1.88473 0.00024 0.00178 0.00281 0.00460 1.88932 A4 1.92356 -0.00029 -0.00288 -0.00006 -0.00294 1.92063 A5 1.90905 -0.00047 -0.00015 -0.00045 -0.00058 1.90847 A6 1.93495 0.00106 0.00599 0.00061 0.00660 1.94155 A7 2.01676 -0.00015 -0.00077 0.00038 -0.00048 2.01629 A8 2.17528 0.00056 0.00235 0.00085 0.00311 2.17839 A9 2.09055 -0.00040 -0.00153 -0.00049 -0.00211 2.08844 A10 2.12440 0.00022 0.00098 0.00095 0.00191 2.12631 A11 2.12901 -0.00025 -0.00110 -0.00108 -0.00220 2.12681 A12 2.02977 0.00003 0.00015 0.00012 0.00025 2.03003 A13 1.90905 -0.00047 -0.00015 -0.00045 -0.00058 1.90847 A14 1.88473 0.00024 0.00178 0.00281 0.00460 1.88932 A15 1.93495 0.00106 0.00599 0.00061 0.00660 1.94155 A16 1.88297 0.00010 -0.00049 -0.00117 -0.00168 1.88130 A17 1.92356 -0.00029 -0.00288 -0.00006 -0.00294 1.92063 A18 1.92740 -0.00066 -0.00433 -0.00174 -0.00609 1.92131 A19 2.01676 -0.00015 -0.00077 0.00038 -0.00048 2.01629 A20 2.17528 0.00056 0.00235 0.00085 0.00311 2.17839 A21 2.09055 -0.00040 -0.00153 -0.00049 -0.00211 2.08844 A22 2.12440 0.00022 0.00098 0.00095 0.00191 2.12631 A23 2.12901 -0.00025 -0.00110 -0.00108 -0.00220 2.12681 A24 2.02977 0.00003 0.00015 0.00012 0.00025 2.03003 D1 -0.94828 -0.00017 -0.01024 -0.00535 -0.01557 -0.96385 D2 2.23048 -0.00056 -0.01159 -0.02864 -0.04022 2.19026 D3 -3.02705 0.00030 -0.00510 -0.00277 -0.00788 -3.03493 D4 0.15171 -0.00008 -0.00645 -0.02607 -0.03253 0.11917 D5 1.13994 0.00038 -0.00697 -0.00258 -0.00954 1.13040 D6 -1.96448 0.00000 -0.00832 -0.02587 -0.03420 -1.99868 D7 1.09672 0.00000 -0.00034 0.00006 -0.00027 1.09645 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02800 -0.00001 -0.00055 0.00003 -0.00050 -1.02850 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09672 0.00000 0.00034 -0.00006 0.00027 -1.09645 D12 1.01687 -0.00001 -0.00021 -0.00003 -0.00023 1.01665 D13 -1.01687 0.00001 0.00021 0.00003 0.00023 -1.01665 D14 1.02800 0.00001 0.00055 -0.00003 0.00050 1.02850 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.03972 0.00043 0.00906 0.01187 0.02092 -0.01879 D17 3.10319 0.00064 0.00365 0.02550 0.02915 3.13233 D18 3.14051 0.00003 0.00764 -0.01236 -0.00472 3.13579 D19 0.00023 0.00024 0.00222 0.00127 0.00350 0.00373 D20 -1.13994 -0.00038 0.00697 0.00258 0.00954 -1.13040 D21 1.96448 0.00000 0.00832 0.02587 0.03420 1.99868 D22 3.02705 -0.00030 0.00510 0.00277 0.00788 3.03493 D23 -0.15171 0.00008 0.00645 0.02607 0.03253 -0.11917 D24 0.94828 0.00017 0.01024 0.00535 0.01557 0.96385 D25 -2.23048 0.00056 0.01159 0.02864 0.04022 -2.19026 D26 0.03972 -0.00043 -0.00906 -0.01187 -0.02092 0.01879 D27 -3.10319 -0.00064 -0.00365 -0.02550 -0.02915 -3.13233 D28 -3.14051 -0.00003 -0.00764 0.01236 0.00472 -3.13579 D29 -0.00023 -0.00024 -0.00222 -0.00127 -0.00350 -0.00373 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.048644 0.001800 NO RMS Displacement 0.018546 0.001200 NO Predicted change in Energy=-7.745614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505354 -0.193708 -0.990093 2 1 0 0.207276 0.228741 -1.691193 3 1 0 -0.766111 -1.186601 -1.340396 4 6 0 -1.739485 0.671066 -0.921615 5 1 0 -1.567623 1.706861 -0.682012 6 6 0 -2.968627 0.243133 -1.117319 7 1 0 -3.179607 -0.781556 -1.363212 8 1 0 -3.814809 0.899862 -1.048660 9 6 0 0.184300 -0.302258 0.399282 10 1 0 0.445058 0.690635 0.749585 11 1 0 -0.528330 -0.724708 1.100381 12 6 0 1.418432 -1.167033 0.330804 13 1 0 1.246570 -2.202828 0.091200 14 6 0 2.647573 -0.739099 0.526508 15 1 0 2.858553 0.285590 0.772401 16 1 0 3.493756 -1.395829 0.457848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085286 0.000000 3 H 1.084686 1.753207 0.000000 4 C 1.508511 2.139575 2.138636 0.000000 5 H 2.198976 2.520626 3.073763 1.076948 0.000000 6 C 2.504941 3.227367 2.635333 1.316136 2.072391 7 H 2.763406 3.549542 2.447354 2.092623 3.042161 8 H 3.485946 4.128005 3.705806 2.091759 2.415682 9 C 1.554918 2.156982 2.170674 2.528454 2.876629 10 H 2.170674 2.495452 3.059243 2.750549 2.670781 11 H 2.156982 3.040241 2.495452 2.739261 3.188978 12 C 2.528454 2.739261 2.750549 3.862590 4.266332 13 H 2.876629 3.188978 2.670781 4.266332 4.878853 14 C 3.540972 3.436562 3.916482 4.830312 5.021068 15 H 3.827791 3.619640 4.446285 4.915307 4.870972 16 H 4.419786 4.249535 4.628598 5.793254 6.045124 6 7 8 9 10 6 C 0.000000 7 H 1.074692 0.000000 8 H 1.073328 1.824718 0.000000 9 C 3.540972 3.827791 4.419786 0.000000 10 H 3.916482 4.446285 4.628598 1.084686 0.000000 11 H 3.436562 3.619640 4.249535 1.085286 1.753207 12 C 4.830312 4.915307 5.793254 1.508511 2.138636 13 H 5.021068 4.870972 6.045124 2.198976 3.073763 14 C 5.933688 6.126081 6.850528 2.504941 2.635333 15 H 6.126081 6.492998 6.944592 2.763406 2.447354 16 H 6.850528 6.944592 7.807361 3.485946 3.705806 11 12 13 14 15 11 H 0.000000 12 C 2.139575 0.000000 13 H 2.520626 1.076948 0.000000 14 C 3.227367 1.316136 2.072391 0.000000 15 H 3.549542 2.092623 3.042161 1.074692 0.000000 16 H 4.128005 2.091759 2.415682 1.073328 1.824718 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344827 0.054275 -0.694688 2 1 0 0.367803 0.476724 -1.395787 3 1 0 -0.605584 -0.938618 -1.044991 4 6 0 -1.578959 0.919049 -0.626210 5 1 0 -1.407097 1.954844 -0.386606 6 6 0 -2.808100 0.491116 -0.821914 7 1 0 -3.019080 -0.533573 -1.067806 8 1 0 -3.654282 1.147846 -0.753254 9 6 0 0.344827 -0.054275 0.694688 10 1 0 0.605584 0.938618 1.044991 11 1 0 -0.367803 -0.476724 1.395787 12 6 0 1.578959 -0.919049 0.626210 13 1 0 1.407097 -1.954844 0.386606 14 6 0 2.808100 -0.491116 0.821914 15 1 0 3.019080 0.533573 1.067806 16 1 0 3.654282 -1.147846 0.753254 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8762446 1.3646130 1.3475635 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1001398021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001102 -0.000425 -0.000715 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692526431 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000352924 -0.000074863 0.001375745 2 1 -0.000096878 0.000085706 -0.000215642 3 1 -0.000045545 0.000039129 -0.000077865 4 6 -0.000061918 0.000184724 -0.000728541 5 1 0.000018833 -0.000071655 0.000217810 6 6 0.000009440 0.000040125 -0.000386564 7 1 -0.000004177 -0.000008481 0.000160959 8 1 -0.000065011 -0.000047109 0.000252323 9 6 -0.000352924 0.000074863 -0.001375745 10 1 0.000045545 -0.000039129 0.000077865 11 1 0.000096878 -0.000085706 0.000215642 12 6 0.000061918 -0.000184724 0.000728541 13 1 -0.000018833 0.000071655 -0.000217810 14 6 -0.000009440 -0.000040125 0.000386564 15 1 0.000004177 0.000008481 -0.000160959 16 1 0.000065011 0.000047109 -0.000252323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375745 RMS 0.000351463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571988 RMS 0.000146146 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -8.02D-05 DEPred=-7.75D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.8626D+00 3.2234D-01 Trust test= 1.04D+00 RLast= 1.07D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.00230 0.00505 0.01633 0.01996 Eigenvalues --- 0.03054 0.03201 0.03201 0.03715 0.04179 Eigenvalues --- 0.04649 0.05359 0.05431 0.08344 0.09020 Eigenvalues --- 0.12642 0.12796 0.15926 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.19925 0.21957 Eigenvalues --- 0.22000 0.22166 0.28188 0.30393 0.30507 Eigenvalues --- 0.35215 0.35294 0.35294 0.35547 0.36420 Eigenvalues --- 0.36425 0.36582 0.36583 0.36822 0.36834 Eigenvalues --- 0.62957 0.62976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.17105538D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81579 0.40055 -0.31776 0.10141 Iteration 1 RMS(Cart)= 0.00125298 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000640 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05089 0.00011 -0.00003 0.00050 0.00047 2.05136 R2 2.04976 0.00000 0.00023 -0.00016 0.00007 2.04983 R3 2.85067 0.00012 0.00054 0.00011 0.00065 2.85132 R4 2.93837 -0.00057 0.00126 -0.00443 -0.00317 2.93520 R5 2.03514 -0.00002 0.00004 -0.00003 0.00001 2.03515 R6 2.48714 0.00006 -0.00008 0.00011 0.00003 2.48717 R7 2.03087 -0.00003 0.00000 -0.00006 -0.00006 2.03081 R8 2.02830 0.00004 -0.00007 0.00015 0.00009 2.02838 R9 2.04976 0.00000 0.00023 -0.00016 0.00007 2.04983 R10 2.05089 0.00011 -0.00003 0.00050 0.00047 2.05136 R11 2.85067 0.00012 0.00054 0.00011 0.00065 2.85132 R12 2.03514 -0.00002 0.00004 -0.00003 0.00001 2.03515 R13 2.48714 0.00006 -0.00008 0.00011 0.00003 2.48717 R14 2.03087 -0.00003 0.00000 -0.00006 -0.00006 2.03081 R15 2.02830 0.00004 -0.00007 0.00015 0.00009 2.02838 A1 1.88130 0.00001 0.00001 -0.00088 -0.00087 1.88042 A2 1.92131 -0.00025 -0.00130 -0.00056 -0.00187 1.91943 A3 1.88932 0.00006 0.00015 0.00139 0.00155 1.89087 A4 1.92063 -0.00015 -0.00106 0.00014 -0.00092 1.91971 A5 1.90847 -0.00005 0.00005 0.00004 0.00010 1.90857 A6 1.94155 0.00038 0.00211 -0.00015 0.00197 1.94352 A7 2.01629 -0.00005 -0.00031 0.00009 -0.00021 2.01608 A8 2.17839 0.00001 0.00070 -0.00053 0.00018 2.17857 A9 2.08844 0.00004 -0.00047 0.00042 -0.00004 2.08841 A10 2.12631 -0.00002 0.00020 -0.00011 0.00008 2.12639 A11 2.12681 0.00003 -0.00021 0.00020 -0.00001 2.12680 A12 2.03003 -0.00001 0.00003 -0.00007 -0.00004 2.02999 A13 1.90847 -0.00005 0.00005 0.00004 0.00010 1.90857 A14 1.88932 0.00006 0.00015 0.00139 0.00155 1.89087 A15 1.94155 0.00038 0.00211 -0.00015 0.00197 1.94352 A16 1.88130 0.00001 0.00001 -0.00088 -0.00087 1.88042 A17 1.92063 -0.00015 -0.00106 0.00014 -0.00092 1.91971 A18 1.92131 -0.00025 -0.00130 -0.00056 -0.00187 1.91943 A19 2.01629 -0.00005 -0.00031 0.00009 -0.00021 2.01608 A20 2.17839 0.00001 0.00070 -0.00053 0.00018 2.17857 A21 2.08844 0.00004 -0.00047 0.00042 -0.00004 2.08841 A22 2.12631 -0.00002 0.00020 -0.00011 0.00008 2.12639 A23 2.12681 0.00003 -0.00021 0.00020 -0.00001 2.12680 A24 2.03003 -0.00001 0.00003 -0.00007 -0.00004 2.02999 D1 -0.96385 -0.00023 -0.00180 -0.00403 -0.00581 -0.96966 D2 2.19026 -0.00005 0.00200 -0.00251 -0.00050 2.18975 D3 -3.03493 0.00001 -0.00032 -0.00269 -0.00302 -3.03795 D4 0.11917 0.00019 0.00347 -0.00118 0.00228 0.12146 D5 1.13040 -0.00008 -0.00109 -0.00274 -0.00383 1.12656 D6 -1.99868 0.00010 0.00270 -0.00123 0.00147 -1.99721 D7 1.09645 -0.00002 -0.00013 0.00024 0.00011 1.09657 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02850 -0.00004 -0.00023 0.00013 -0.00009 -1.02858 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09645 0.00002 0.00013 -0.00024 -0.00011 -1.09657 D12 1.01665 -0.00002 -0.00010 -0.00011 -0.00020 1.01645 D13 -1.01665 0.00002 0.00010 0.00011 0.00020 -1.01645 D14 1.02850 0.00004 0.00023 -0.00013 0.00009 1.02858 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.01879 0.00004 0.00113 -0.00014 0.00099 -0.01781 D17 3.13233 -0.00032 -0.00335 -0.00304 -0.00640 3.12594 D18 3.13579 0.00023 0.00506 0.00144 0.00650 -3.14089 D19 0.00373 -0.00013 0.00058 -0.00147 -0.00089 0.00285 D20 -1.13040 0.00008 0.00109 0.00274 0.00383 -1.12656 D21 1.99868 -0.00010 -0.00270 0.00123 -0.00147 1.99721 D22 3.03493 -0.00001 0.00032 0.00269 0.00302 3.03795 D23 -0.11917 -0.00019 -0.00347 0.00118 -0.00228 -0.12146 D24 0.96385 0.00023 0.00180 0.00403 0.00581 0.96966 D25 -2.19026 0.00005 -0.00200 0.00251 0.00050 -2.18975 D26 0.01879 -0.00004 -0.00113 0.00014 -0.00099 0.01781 D27 -3.13233 0.00032 0.00335 0.00304 0.00640 -3.12594 D28 -3.13579 -0.00023 -0.00506 -0.00144 -0.00650 3.14089 D29 -0.00373 0.00013 -0.00058 0.00147 0.00089 -0.00285 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-1.026662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504906 -0.193501 -0.989360 2 1 0 0.206979 0.228735 -1.691725 3 1 0 -0.766039 -1.186221 -1.339992 4 6 0 -1.739326 0.671681 -0.923750 5 1 0 -1.567871 1.706871 -0.681229 6 6 0 -2.968429 0.243595 -1.119483 7 1 0 -3.179602 -0.781721 -1.362440 8 1 0 -3.815026 0.899476 -1.047210 9 6 0 0.183853 -0.302466 0.398549 10 1 0 0.444986 0.690255 0.749181 11 1 0 -0.528033 -0.724702 1.100913 12 6 0 1.418273 -1.167647 0.332938 13 1 0 1.246817 -2.202837 0.090418 14 6 0 2.647376 -0.739561 0.528671 15 1 0 2.858549 0.285755 0.771629 16 1 0 3.493973 -1.395443 0.456398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085532 0.000000 3 H 1.084725 1.752879 0.000000 4 C 1.508852 2.138712 2.138304 0.000000 5 H 2.199148 2.521126 3.073578 1.076955 0.000000 6 C 2.505380 3.226593 2.635056 1.316155 2.072391 7 H 2.763909 3.549421 2.447327 2.092659 3.042173 8 H 3.486380 4.128174 3.705695 2.091809 2.415685 9 C 1.553240 2.156839 2.169296 2.529041 2.876089 10 H 2.169296 2.495530 3.058168 2.751410 2.670426 11 H 2.156839 3.041071 2.495530 2.741601 3.189019 12 C 2.529041 2.741601 2.751410 3.864300 4.267135 13 H 2.876089 3.189019 2.670426 4.267135 4.878906 14 C 3.541113 3.438501 3.916990 4.831592 5.021672 15 H 3.826695 3.619694 4.445593 4.915659 4.870684 16 H 4.418814 4.249320 4.628012 5.793550 6.044899 6 7 8 9 10 6 C 0.000000 7 H 1.074661 0.000000 8 H 1.073374 1.824708 0.000000 9 C 3.541113 3.826695 4.418814 0.000000 10 H 3.916990 4.445593 4.628012 1.084725 0.000000 11 H 3.438501 3.619694 4.249320 1.085532 1.752879 12 C 4.831592 4.915659 5.793550 1.508852 2.138304 13 H 5.021672 4.870684 6.044899 2.199148 3.073578 14 C 5.934667 6.126316 6.850729 2.505380 2.635056 15 H 6.126316 6.492536 6.944166 2.763909 2.447327 16 H 6.850729 6.944166 7.806982 3.486380 3.705695 11 12 13 14 15 11 H 0.000000 12 C 2.138712 0.000000 13 H 2.521126 1.076955 0.000000 14 C 3.226593 1.316155 2.072391 0.000000 15 H 3.549421 2.092659 3.042173 1.074661 0.000000 16 H 4.128174 2.091809 2.415685 1.073374 1.824708 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344379 0.054483 -0.693955 2 1 0 0.367506 0.476719 -1.396319 3 1 0 -0.605513 -0.938238 -1.044587 4 6 0 -1.578799 0.919664 -0.628344 5 1 0 -1.407344 1.954854 -0.385823 6 6 0 -2.807902 0.491578 -0.824077 7 1 0 -3.019076 -0.533738 -1.067034 8 1 0 -3.654500 1.147460 -0.751804 9 6 0 0.344379 -0.054483 0.693955 10 1 0 0.605513 0.938238 1.044587 11 1 0 -0.367506 -0.476719 1.396319 12 6 0 1.578799 -0.919664 0.628344 13 1 0 1.407344 -1.954854 0.385823 14 6 0 2.807902 -0.491578 0.824077 15 1 0 3.019076 0.533738 1.067034 16 1 0 3.654500 -1.147460 0.751804 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8819363 1.3642015 1.3471250 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0944746915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000212 0.000078 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692534642 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000057957 -0.000154415 0.000177767 2 1 -0.000000152 -0.000035834 -0.000006269 3 1 -0.000044501 0.000017924 -0.000097063 4 6 -0.000014118 0.000040704 -0.000030099 5 1 0.000030446 -0.000017079 -0.000002409 6 6 0.000001144 -0.000040278 0.000102587 7 1 0.000017111 0.000017229 -0.000065000 8 1 -0.000010040 -0.000005820 -0.000010293 9 6 -0.000057957 0.000154415 -0.000177767 10 1 0.000044501 -0.000017924 0.000097063 11 1 0.000000152 0.000035834 0.000006269 12 6 0.000014118 -0.000040704 0.000030099 13 1 -0.000030446 0.000017079 0.000002409 14 6 -0.000001144 0.000040278 -0.000102587 15 1 -0.000017111 -0.000017229 0.000065000 16 1 0.000010040 0.000005820 0.000010293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177767 RMS 0.000062263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122123 RMS 0.000039526 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 3 4 5 6 DE= -8.21D-06 DEPred=-1.03D-05 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.8626D+00 5.4897D-02 Trust test= 8.00D-01 RLast= 1.83D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00230 0.00505 0.01633 0.02013 Eigenvalues --- 0.03201 0.03201 0.03242 0.04165 0.04433 Eigenvalues --- 0.04630 0.05284 0.05423 0.07940 0.09044 Eigenvalues --- 0.12656 0.13346 0.15966 0.15978 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.21409 0.21958 Eigenvalues --- 0.22000 0.22412 0.27244 0.30393 0.30592 Eigenvalues --- 0.35208 0.35294 0.35294 0.35647 0.36419 Eigenvalues --- 0.36425 0.36581 0.36583 0.36822 0.36828 Eigenvalues --- 0.62957 0.62981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.98217296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01938 -0.00993 -0.00817 0.01938 -0.02066 Iteration 1 RMS(Cart)= 0.00306826 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 3.96D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00001 0.00003 0.00004 0.00007 2.05142 R2 2.04983 0.00003 -0.00004 0.00012 0.00008 2.04991 R3 2.85132 -0.00002 -0.00020 0.00012 -0.00008 2.85124 R4 2.93520 -0.00009 0.00017 -0.00061 -0.00044 2.93476 R5 2.03515 -0.00001 0.00001 -0.00002 -0.00001 2.03514 R6 2.48717 0.00000 0.00001 -0.00002 -0.00001 2.48716 R7 2.03081 -0.00001 -0.00001 -0.00002 -0.00003 2.03079 R8 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 R9 2.04983 0.00003 -0.00004 0.00012 0.00008 2.04991 R10 2.05136 -0.00001 0.00003 0.00004 0.00007 2.05142 R11 2.85132 -0.00002 -0.00020 0.00012 -0.00008 2.85124 R12 2.03515 -0.00001 0.00001 -0.00002 -0.00001 2.03514 R13 2.48717 0.00000 0.00001 -0.00002 -0.00001 2.48716 R14 2.03081 -0.00001 -0.00001 -0.00002 -0.00003 2.03079 R15 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 A1 1.88042 -0.00004 0.00009 -0.00046 -0.00036 1.88006 A2 1.91943 0.00004 0.00020 -0.00028 -0.00007 1.91936 A3 1.89087 -0.00001 -0.00006 0.00005 0.00000 1.89087 A4 1.91971 -0.00004 0.00009 -0.00054 -0.00044 1.91926 A5 1.90857 0.00012 -0.00010 0.00103 0.00093 1.90949 A6 1.94352 -0.00008 -0.00023 0.00019 -0.00004 1.94347 A7 2.01608 -0.00001 -0.00011 -0.00014 -0.00025 2.01583 A8 2.17857 -0.00005 0.00004 -0.00009 -0.00004 2.17853 A9 2.08841 0.00006 0.00007 0.00022 0.00029 2.08869 A10 2.12639 -0.00002 -0.00005 -0.00009 -0.00014 2.12625 A11 2.12680 0.00002 0.00004 0.00009 0.00013 2.12693 A12 2.02999 0.00000 0.00001 -0.00001 0.00000 2.02999 A13 1.90857 0.00012 -0.00010 0.00103 0.00093 1.90949 A14 1.89087 -0.00001 -0.00006 0.00005 0.00000 1.89087 A15 1.94352 -0.00008 -0.00023 0.00019 -0.00004 1.94347 A16 1.88042 -0.00004 0.00009 -0.00046 -0.00036 1.88006 A17 1.91971 -0.00004 0.00009 -0.00054 -0.00044 1.91926 A18 1.91943 0.00004 0.00020 -0.00028 -0.00007 1.91936 A19 2.01608 -0.00001 -0.00011 -0.00014 -0.00025 2.01583 A20 2.17857 -0.00005 0.00004 -0.00009 -0.00004 2.17853 A21 2.08841 0.00006 0.00007 0.00022 0.00029 2.08869 A22 2.12639 -0.00002 -0.00005 -0.00009 -0.00014 2.12625 A23 2.12680 0.00002 0.00004 0.00009 0.00013 2.12693 A24 2.02999 0.00000 0.00001 -0.00001 0.00000 2.02999 D1 -0.96966 -0.00002 -0.00418 -0.00150 -0.00568 -0.97535 D2 2.18975 -0.00001 -0.00426 -0.00103 -0.00529 2.18446 D3 -3.03795 0.00003 -0.00449 -0.00044 -0.00493 -3.04288 D4 0.12146 0.00003 -0.00456 0.00003 -0.00453 0.11693 D5 1.12656 -0.00005 -0.00427 -0.00149 -0.00576 1.12080 D6 -1.99721 -0.00004 -0.00435 -0.00102 -0.00537 -2.00258 D7 1.09657 -0.00002 -0.00003 -0.00005 -0.00008 1.09649 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02858 0.00000 0.00007 -0.00019 -0.00012 -1.02870 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09657 0.00002 0.00003 0.00005 0.00008 -1.09649 D12 1.01645 0.00002 0.00010 -0.00014 -0.00004 1.01641 D13 -1.01645 -0.00002 -0.00010 0.00014 0.00004 -1.01641 D14 1.02858 0.00000 -0.00007 0.00019 0.00012 1.02870 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.01781 -0.00006 -0.00004 -0.00138 -0.00142 -0.01922 D17 3.12594 0.00000 0.00000 0.00004 0.00005 3.12598 D18 -3.14089 -0.00005 -0.00011 -0.00089 -0.00100 3.14129 D19 0.00285 0.00001 -0.00007 0.00053 0.00046 0.00331 D20 -1.12656 0.00005 0.00427 0.00149 0.00576 -1.12080 D21 1.99721 0.00004 0.00435 0.00102 0.00537 2.00258 D22 3.03795 -0.00003 0.00449 0.00044 0.00493 3.04288 D23 -0.12146 -0.00003 0.00456 -0.00003 0.00453 -0.11693 D24 0.96966 0.00002 0.00418 0.00150 0.00568 0.97535 D25 -2.18975 0.00001 0.00426 0.00103 0.00529 -2.18446 D26 0.01781 0.00006 0.00004 0.00138 0.00142 0.01922 D27 -3.12594 0.00000 0.00000 -0.00004 -0.00005 -3.12598 D28 3.14089 0.00005 0.00011 0.00089 0.00100 -3.14129 D29 -0.00285 -0.00001 0.00007 -0.00053 -0.00046 -0.00331 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009007 0.001800 NO RMS Displacement 0.003068 0.001200 NO Predicted change in Energy=-6.646724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506196 -0.194961 -0.988702 2 1 0 0.204436 0.225575 -1.693406 3 1 0 -0.768706 -1.188030 -1.337448 4 6 0 -1.740154 0.670763 -0.922565 5 1 0 -1.568142 1.705193 -0.677239 6 6 0 -2.969267 0.243759 -1.120561 7 1 0 -3.180471 -0.780655 -1.367207 8 1 0 -3.815679 0.899842 -1.047872 9 6 0 0.185143 -0.301006 0.397891 10 1 0 0.447653 0.692063 0.746636 11 1 0 -0.525489 -0.721542 1.102594 12 6 0 1.419101 -1.166729 0.331754 13 1 0 1.247088 -2.201159 0.086427 14 6 0 2.648214 -0.739726 0.529749 15 1 0 2.859417 0.284688 0.776395 16 1 0 3.494626 -1.395808 0.457060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.084768 1.752710 0.000000 4 C 1.508809 2.138649 2.137978 0.000000 5 H 2.198936 2.522676 3.073388 1.076949 0.000000 6 C 2.505311 3.225039 2.634298 1.316151 2.072553 7 H 2.763702 3.546336 2.446109 2.092565 3.042219 8 H 3.486369 4.127066 3.705011 2.091885 2.416068 9 C 1.553009 2.156660 2.169802 2.528776 2.873107 10 H 2.169802 2.496111 3.059034 2.751943 2.667823 11 H 2.156660 3.040960 2.496111 2.741385 3.184960 12 C 2.528776 2.741385 2.751943 3.864012 4.264929 13 H 2.873107 3.184960 2.667823 4.264929 4.875274 14 C 3.542989 3.441842 3.919534 4.832853 5.021166 15 H 3.830534 3.626615 4.449777 4.918494 4.871772 16 H 4.420276 4.251910 4.630274 5.794567 6.044374 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073378 1.824700 0.000000 9 C 3.542989 3.830534 4.420276 0.000000 10 H 3.919534 4.449777 4.630274 1.084768 0.000000 11 H 3.441842 3.626615 4.251910 1.085567 1.752710 12 C 4.832853 4.918494 5.794567 1.508809 2.137978 13 H 5.021166 4.871772 6.044374 2.198936 3.073388 14 C 5.936907 6.129738 6.852663 2.505311 2.634298 15 H 6.129738 6.496940 6.947178 2.763702 2.446109 16 H 6.852663 6.947178 7.808674 3.486369 3.705011 11 12 13 14 15 11 H 0.000000 12 C 2.138649 0.000000 13 H 2.522676 1.076949 0.000000 14 C 3.225039 1.316151 2.072553 0.000000 15 H 3.546336 2.092565 3.042219 1.074646 0.000000 16 H 4.127066 2.091885 2.416068 1.073378 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345670 0.053023 -0.693297 2 1 0 0.364963 0.473558 -1.398000 3 1 0 -0.608180 -0.940047 -1.042042 4 6 0 -1.579628 0.918746 -0.627159 5 1 0 -1.407615 1.953176 -0.381833 6 6 0 -2.808741 0.491742 -0.825155 7 1 0 -3.019944 -0.532671 -1.071801 8 1 0 -3.655153 1.147825 -0.752466 9 6 0 0.345670 -0.053023 0.693297 10 1 0 0.608180 0.940047 1.042042 11 1 0 -0.364963 -0.473558 1.398000 12 6 0 1.579628 -0.918746 0.627159 13 1 0 1.407615 -1.953176 0.381833 14 6 0 2.808741 -0.491742 0.825155 15 1 0 3.019944 0.532671 1.071801 16 1 0 3.655153 -1.147825 0.752466 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9135257 1.3635592 1.3463152 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0882162609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000038 -0.000049 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692535243 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000045387 -0.000028963 0.000016528 2 1 0.000001686 -0.000009994 0.000000918 3 1 0.000018873 0.000000026 0.000001437 4 6 -0.000022358 0.000048766 0.000047915 5 1 -0.000005342 -0.000001400 -0.000010562 6 6 0.000011542 0.000003153 -0.000018219 7 1 -0.000000976 -0.000007596 0.000007527 8 1 -0.000000141 -0.000004146 0.000001961 9 6 -0.000045387 0.000028963 -0.000016528 10 1 -0.000018873 -0.000000026 -0.000001437 11 1 -0.000001686 0.000009994 -0.000000918 12 6 0.000022358 -0.000048766 -0.000047915 13 1 0.000005342 0.000001400 0.000010562 14 6 -0.000011542 -0.000003153 0.000018219 15 1 0.000000976 0.000007596 -0.000007527 16 1 0.000000141 0.000004146 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048766 RMS 0.000019960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064093 RMS 0.000014286 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 3 4 5 6 7 DE= -6.00D-07 DEPred=-6.65D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.85D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00505 0.01634 0.02048 Eigenvalues --- 0.03201 0.03201 0.03238 0.04164 0.04503 Eigenvalues --- 0.04608 0.05204 0.05421 0.08141 0.09046 Eigenvalues --- 0.12656 0.13433 0.15872 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21385 0.21957 Eigenvalues --- 0.22000 0.22231 0.25973 0.30393 0.30742 Eigenvalues --- 0.35254 0.35294 0.35294 0.35622 0.36407 Eigenvalues --- 0.36425 0.36583 0.36594 0.36822 0.36832 Eigenvalues --- 0.62957 0.62987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.07550449D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93205 0.08566 -0.01269 -0.01755 0.01253 Iteration 1 RMS(Cart)= 0.00075523 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R2 2.04991 -0.00001 -0.00001 0.00000 -0.00001 2.04990 R3 2.85124 0.00004 0.00004 0.00010 0.00014 2.85137 R4 2.93476 -0.00006 -0.00013 -0.00009 -0.00022 2.93454 R5 2.03514 0.00000 0.00000 -0.00001 -0.00002 2.03512 R6 2.48716 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R7 2.03079 0.00001 0.00000 0.00001 0.00002 2.03080 R8 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 R9 2.04991 -0.00001 -0.00001 0.00000 -0.00001 2.04990 R10 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R11 2.85124 0.00004 0.00004 0.00010 0.00014 2.85137 R12 2.03514 0.00000 0.00000 -0.00001 -0.00002 2.03512 R13 2.48716 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R14 2.03079 0.00001 0.00000 0.00001 0.00002 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 A1 1.88006 -0.00001 -0.00002 -0.00007 -0.00009 1.87997 A2 1.91936 0.00001 0.00000 0.00009 0.00008 1.91945 A3 1.89087 0.00001 0.00003 -0.00001 0.00002 1.89089 A4 1.91926 0.00002 0.00005 0.00007 0.00012 1.91938 A5 1.90949 0.00000 -0.00003 0.00000 -0.00003 1.90946 A6 1.94347 -0.00003 -0.00002 -0.00008 -0.00011 1.94337 A7 2.01583 0.00002 0.00006 0.00006 0.00012 2.01594 A8 2.17853 -0.00003 -0.00005 -0.00011 -0.00016 2.17836 A9 2.08869 0.00001 -0.00001 0.00005 0.00005 2.08874 A10 2.12625 0.00000 0.00001 -0.00003 -0.00003 2.12623 A11 2.12693 0.00000 0.00000 0.00004 0.00004 2.12697 A12 2.02999 0.00000 -0.00001 -0.00001 -0.00001 2.02998 A13 1.90949 0.00000 -0.00003 0.00000 -0.00003 1.90946 A14 1.89087 0.00001 0.00003 -0.00001 0.00002 1.89089 A15 1.94347 -0.00003 -0.00002 -0.00008 -0.00011 1.94337 A16 1.88006 -0.00001 -0.00002 -0.00007 -0.00009 1.87997 A17 1.91926 0.00002 0.00005 0.00007 0.00012 1.91938 A18 1.91936 0.00001 0.00000 0.00009 0.00008 1.91945 A19 2.01583 0.00002 0.00006 0.00006 0.00012 2.01594 A20 2.17853 -0.00003 -0.00005 -0.00011 -0.00016 2.17836 A21 2.08869 0.00001 -0.00001 0.00005 0.00005 2.08874 A22 2.12625 0.00000 0.00001 -0.00003 -0.00003 2.12623 A23 2.12693 0.00000 0.00000 0.00004 0.00004 2.12697 A24 2.02999 0.00000 -0.00001 -0.00001 -0.00001 2.02998 D1 -0.97535 0.00001 0.00155 -0.00022 0.00133 -0.97401 D2 2.18446 0.00000 0.00152 -0.00032 0.00120 2.18566 D3 -3.04288 0.00000 0.00154 -0.00022 0.00132 -3.04156 D4 0.11693 -0.00001 0.00151 -0.00033 0.00119 0.11811 D5 1.12080 0.00001 0.00157 -0.00022 0.00135 1.12215 D6 -2.00258 0.00000 0.00154 -0.00033 0.00121 -2.00137 D7 1.09649 0.00001 0.00002 0.00009 0.00012 1.09660 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02870 0.00000 0.00000 0.00005 0.00005 -1.02865 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09649 -0.00001 -0.00002 -0.00009 -0.00012 -1.09660 D12 1.01641 0.00000 -0.00002 -0.00004 -0.00006 1.01634 D13 -1.01641 0.00000 0.00002 0.00004 0.00006 -1.01634 D14 1.02870 0.00000 0.00000 -0.00005 -0.00005 1.02865 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.01922 0.00001 0.00001 0.00019 0.00020 -0.01902 D17 3.12598 0.00000 -0.00004 -0.00004 -0.00009 3.12590 D18 3.14129 0.00001 -0.00002 0.00008 0.00006 3.14135 D19 0.00331 -0.00001 -0.00007 -0.00015 -0.00022 0.00309 D20 -1.12080 -0.00001 -0.00157 0.00022 -0.00135 -1.12215 D21 2.00258 0.00000 -0.00154 0.00033 -0.00121 2.00137 D22 3.04288 0.00000 -0.00154 0.00022 -0.00132 3.04156 D23 -0.11693 0.00001 -0.00151 0.00033 -0.00119 -0.11811 D24 0.97535 -0.00001 -0.00155 0.00022 -0.00133 0.97401 D25 -2.18446 0.00000 -0.00152 0.00032 -0.00120 -2.18566 D26 0.01922 -0.00001 -0.00001 -0.00019 -0.00020 0.01902 D27 -3.12598 0.00000 0.00004 0.00004 0.00009 -3.12590 D28 -3.14129 -0.00001 0.00002 -0.00008 -0.00006 -3.14135 D29 -0.00331 0.00001 0.00007 0.00015 0.00022 -0.00309 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-5.402076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505823 -0.194676 -0.988801 2 1 0 0.205151 0.226115 -1.692991 3 1 0 -0.768070 -1.187615 -1.338099 4 6 0 -1.739862 0.671066 -0.922755 5 1 0 -1.567943 1.705669 -0.678139 6 6 0 -2.968933 0.243708 -1.120222 7 1 0 -3.179977 -0.780932 -1.366103 8 1 0 -3.815490 0.899606 -1.047600 9 6 0 0.184769 -0.301290 0.397990 10 1 0 0.447017 0.691649 0.747287 11 1 0 -0.526205 -0.722081 1.102179 12 6 0 1.418809 -1.167032 0.331944 13 1 0 1.246889 -2.201636 0.087328 14 6 0 2.647879 -0.739674 0.529411 15 1 0 2.858924 0.284965 0.775291 16 1 0 3.494436 -1.395573 0.456789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084763 1.752638 0.000000 4 C 1.508882 2.138766 2.138126 0.000000 5 H 2.199073 2.522473 3.073506 1.076939 0.000000 6 C 2.505267 3.225397 2.634379 1.316147 2.072569 7 H 2.763540 3.546843 2.446114 2.092555 3.042225 8 H 3.486374 4.127429 3.705084 2.091900 2.416135 9 C 1.552892 2.156565 2.169673 2.528645 2.873663 10 H 2.169673 2.496033 3.058906 2.751709 2.668359 11 H 2.156565 3.040877 2.496033 2.741201 3.185707 12 C 2.528645 2.741201 2.751709 3.863945 4.265368 13 H 2.873663 3.185707 2.668359 4.265368 4.876090 14 C 3.542291 3.440747 3.918795 4.832313 5.021060 15 H 3.829308 3.624692 4.448595 4.917445 4.871140 16 H 4.419723 4.250979 4.629668 5.794136 6.044290 6 7 8 9 10 6 C 0.000000 7 H 1.074655 0.000000 8 H 1.073376 1.824699 0.000000 9 C 3.542291 3.829308 4.419723 0.000000 10 H 3.918795 4.448595 4.629668 1.084763 0.000000 11 H 3.440747 3.624692 4.250979 1.085556 1.752638 12 C 4.832313 4.917445 5.794136 1.508882 2.138126 13 H 5.021060 4.871140 6.044290 2.199073 3.073506 14 C 5.936069 6.128506 6.851959 2.505267 2.634379 15 H 6.128506 6.495385 6.946115 2.763540 2.446114 16 H 6.851959 6.946115 7.808076 3.486374 3.705084 11 12 13 14 15 11 H 0.000000 12 C 2.138766 0.000000 13 H 2.522473 1.076939 0.000000 14 C 3.225397 1.316147 2.072569 0.000000 15 H 3.546843 2.092555 3.042225 1.074655 0.000000 16 H 4.127429 2.091900 2.416135 1.073376 1.824699 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345296 0.053307 -0.693395 2 1 0 0.365678 0.474098 -1.397585 3 1 0 -0.607543 -0.939632 -1.042693 4 6 0 -1.579335 0.919049 -0.627349 5 1 0 -1.407416 1.953653 -0.382733 6 6 0 -2.808406 0.491691 -0.824817 7 1 0 -3.019451 -0.532948 -1.070697 8 1 0 -3.654963 1.147590 -0.752194 9 6 0 0.345296 -0.053307 0.693395 10 1 0 0.607543 0.939632 1.042693 11 1 0 -0.365678 -0.474098 1.397585 12 6 0 1.579335 -0.919049 0.627349 13 1 0 1.407416 -1.953653 0.382733 14 6 0 2.808406 -0.491691 0.824817 15 1 0 3.019451 0.532948 1.070697 16 1 0 3.654963 -1.147590 0.752194 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049997 1.3638557 1.3466362 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0945066486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Lab Reports\Year 3\Computational\TransitionStates\Tutorial\REACT_ANTI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000005 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692535298 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005022 0.000001648 -0.000005458 2 1 -0.000001622 0.000001736 -0.000001811 3 1 -0.000003946 0.000002711 0.000001521 4 6 -0.000001224 0.000004034 -0.000004829 5 1 0.000002100 -0.000002999 -0.000000527 6 6 -0.000001779 -0.000003503 0.000006267 7 1 0.000000300 0.000001146 -0.000002310 8 1 -0.000001127 -0.000000331 -0.000001867 9 6 -0.000005022 -0.000001648 0.000005458 10 1 0.000003946 -0.000002711 -0.000001521 11 1 0.000001622 -0.000001736 0.000001811 12 6 0.000001224 -0.000004034 0.000004829 13 1 -0.000002100 0.000002999 0.000000527 14 6 0.000001779 0.000003503 -0.000006267 15 1 -0.000000300 -0.000001146 0.000002310 16 1 0.000001127 0.000000331 0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000002979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009364 RMS 0.000002209 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 3 4 5 6 7 8 DE= -5.54D-08 DEPred=-5.40D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.45D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00230 0.00505 0.01633 0.02069 Eigenvalues --- 0.03201 0.03201 0.03241 0.04165 0.04555 Eigenvalues --- 0.04682 0.05263 0.05421 0.08125 0.09045 Eigenvalues --- 0.12656 0.13410 0.15682 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16055 0.21082 0.21637 Eigenvalues --- 0.21956 0.22000 0.26977 0.30393 0.30632 Eigenvalues --- 0.35211 0.35294 0.35294 0.35637 0.36386 Eigenvalues --- 0.36425 0.36583 0.36610 0.36822 0.36838 Eigenvalues --- 0.62957 0.63060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.49803034D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95173 0.03925 0.00713 0.00123 0.00066 Iteration 1 RMS(Cart)= 0.00007934 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.48D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R2 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04990 R3 2.85137 0.00000 -0.00001 0.00001 0.00001 2.85138 R4 2.93454 0.00001 0.00003 0.00000 0.00003 2.93457 R5 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R6 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R7 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R8 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R9 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04990 R10 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R11 2.85137 0.00000 -0.00001 0.00001 0.00001 2.85138 R12 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 1.87997 0.00000 0.00001 0.00000 0.00001 1.87998 A2 1.91945 0.00000 0.00000 -0.00001 0.00000 1.91944 A3 1.89089 0.00000 -0.00001 0.00004 0.00003 1.89092 A4 1.91938 0.00000 0.00000 -0.00004 -0.00004 1.91934 A5 1.90946 0.00000 -0.00001 0.00000 -0.00001 1.90946 A6 1.94337 0.00000 0.00000 0.00001 0.00001 1.94338 A7 2.01594 0.00000 0.00000 0.00000 -0.00001 2.01594 A8 2.17836 0.00000 0.00001 -0.00002 -0.00002 2.17835 A9 2.08874 0.00000 0.00000 0.00002 0.00002 2.08876 A10 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A11 2.12697 0.00000 0.00000 0.00001 0.00001 2.12698 A12 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A13 1.90946 0.00000 -0.00001 0.00000 -0.00001 1.90946 A14 1.89089 0.00000 -0.00001 0.00004 0.00003 1.89092 A15 1.94337 0.00000 0.00000 0.00001 0.00001 1.94338 A16 1.87997 0.00000 0.00001 0.00000 0.00001 1.87998 A17 1.91938 0.00000 0.00000 -0.00004 -0.00004 1.91934 A18 1.91945 0.00000 0.00000 -0.00001 0.00000 1.91944 A19 2.01594 0.00000 0.00000 0.00000 -0.00001 2.01594 A20 2.17836 0.00000 0.00001 -0.00002 -0.00002 2.17835 A21 2.08874 0.00000 0.00000 0.00002 0.00002 2.08876 A22 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A23 2.12697 0.00000 0.00000 0.00001 0.00001 2.12698 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -0.97401 0.00000 0.00001 0.00010 0.00011 -0.97390 D2 2.18566 0.00000 0.00002 0.00013 0.00015 2.18581 D3 -3.04156 0.00000 -0.00001 0.00013 0.00012 -3.04144 D4 0.11811 0.00000 0.00000 0.00016 0.00016 0.11827 D5 1.12215 0.00000 0.00000 0.00015 0.00015 1.12230 D6 -2.00137 0.00000 0.00001 0.00018 0.00019 -2.00117 D7 1.09660 0.00000 0.00000 -0.00003 -0.00003 1.09657 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02865 0.00000 0.00000 0.00002 0.00002 -1.02862 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09660 0.00000 0.00000 0.00003 0.00003 -1.09657 D12 1.01634 0.00000 0.00000 0.00005 0.00005 1.01640 D13 -1.01634 0.00000 0.00000 -0.00005 -0.00005 -1.01640 D14 1.02865 0.00000 0.00000 -0.00002 -0.00002 1.02862 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.01902 0.00000 -0.00001 -0.00007 -0.00008 -0.01910 D17 3.12590 0.00000 0.00000 0.00001 0.00001 3.12590 D18 3.14135 0.00000 0.00000 -0.00004 -0.00004 3.14131 D19 0.00309 0.00000 0.00001 0.00004 0.00005 0.00313 D20 -1.12215 0.00000 0.00000 -0.00015 -0.00015 -1.12230 D21 2.00137 0.00000 -0.00001 -0.00018 -0.00019 2.00117 D22 3.04156 0.00000 0.00001 -0.00013 -0.00012 3.04144 D23 -0.11811 0.00000 0.00000 -0.00016 -0.00016 -0.11827 D24 0.97401 0.00000 -0.00001 -0.00010 -0.00011 0.97390 D25 -2.18566 0.00000 -0.00002 -0.00013 -0.00015 -2.18581 D26 0.01902 0.00000 0.00001 0.00007 0.00008 0.01910 D27 -3.12590 0.00000 0.00000 -0.00001 -0.00001 -3.12590 D28 -3.14135 0.00000 0.00000 0.00004 0.00004 -3.14131 D29 -0.00309 0.00000 -0.00001 -0.00004 -0.00005 -0.00313 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.563047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5089 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5529 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3161 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0747 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9762 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.3401 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9726 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4042 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3467 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.5051 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.811 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6759 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8239 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8665 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3093 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.4042 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.3401 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.3467 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7142 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9762 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5051 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.811 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6759 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8239 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8665 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3093 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -55.8067 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 125.2292 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -174.2685 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 6.7675 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 64.2942 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -114.6698 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 62.8307 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -58.9371 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -62.8307 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 58.2322 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -58.2322 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 58.9371 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -180.0 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -1.0898 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 179.1007 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.9863 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 0.1768 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -64.2942 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 114.6698 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2685 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7675 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.8067 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2292 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0898 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1007 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9863 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505823 -0.194676 -0.988801 2 1 0 0.205151 0.226115 -1.692991 3 1 0 -0.768070 -1.187615 -1.338099 4 6 0 -1.739862 0.671066 -0.922755 5 1 0 -1.567943 1.705669 -0.678139 6 6 0 -2.968933 0.243708 -1.120222 7 1 0 -3.179977 -0.780932 -1.366103 8 1 0 -3.815490 0.899606 -1.047600 9 6 0 0.184769 -0.301290 0.397990 10 1 0 0.447017 0.691649 0.747287 11 1 0 -0.526205 -0.722081 1.102179 12 6 0 1.418809 -1.167032 0.331944 13 1 0 1.246889 -2.201636 0.087328 14 6 0 2.647879 -0.739674 0.529411 15 1 0 2.858924 0.284965 0.775291 16 1 0 3.494436 -1.395573 0.456789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084763 1.752638 0.000000 4 C 1.508882 2.138766 2.138126 0.000000 5 H 2.199073 2.522473 3.073506 1.076939 0.000000 6 C 2.505267 3.225397 2.634379 1.316147 2.072569 7 H 2.763540 3.546843 2.446114 2.092555 3.042225 8 H 3.486374 4.127429 3.705084 2.091900 2.416135 9 C 1.552892 2.156565 2.169673 2.528645 2.873663 10 H 2.169673 2.496033 3.058906 2.751709 2.668359 11 H 2.156565 3.040877 2.496033 2.741201 3.185707 12 C 2.528645 2.741201 2.751709 3.863945 4.265368 13 H 2.873663 3.185707 2.668359 4.265368 4.876090 14 C 3.542291 3.440747 3.918795 4.832313 5.021060 15 H 3.829308 3.624692 4.448595 4.917445 4.871140 16 H 4.419723 4.250979 4.629668 5.794136 6.044290 6 7 8 9 10 6 C 0.000000 7 H 1.074655 0.000000 8 H 1.073376 1.824699 0.000000 9 C 3.542291 3.829308 4.419723 0.000000 10 H 3.918795 4.448595 4.629668 1.084763 0.000000 11 H 3.440747 3.624692 4.250979 1.085556 1.752638 12 C 4.832313 4.917445 5.794136 1.508882 2.138126 13 H 5.021060 4.871140 6.044290 2.199073 3.073506 14 C 5.936069 6.128506 6.851959 2.505267 2.634379 15 H 6.128506 6.495385 6.946115 2.763540 2.446114 16 H 6.851959 6.946115 7.808076 3.486374 3.705084 11 12 13 14 15 11 H 0.000000 12 C 2.138766 0.000000 13 H 2.522473 1.076939 0.000000 14 C 3.225397 1.316147 2.072569 0.000000 15 H 3.546843 2.092555 3.042225 1.074655 0.000000 16 H 4.127429 2.091900 2.416135 1.073376 1.824699 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345296 0.053307 -0.693395 2 1 0 0.365678 0.474098 -1.397585 3 1 0 -0.607543 -0.939632 -1.042693 4 6 0 -1.579335 0.919049 -0.627349 5 1 0 -1.407416 1.953653 -0.382733 6 6 0 -2.808406 0.491691 -0.824817 7 1 0 -3.019451 -0.532948 -1.070697 8 1 0 -3.654963 1.147590 -0.752194 9 6 0 0.345296 -0.053307 0.693395 10 1 0 0.607543 0.939632 1.042693 11 1 0 -0.365678 -0.474098 1.397585 12 6 0 1.579335 -0.919049 0.627349 13 1 0 1.407416 -1.953653 0.382733 14 6 0 2.808406 -0.491691 0.824817 15 1 0 3.019451 0.532948 1.070697 16 1 0 3.654963 -1.147590 0.752194 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049997 1.3638557 1.3466362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43784 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39496 1.39598 1.42242 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81098 1.98568 2.16363 2.22784 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462936 0.382650 0.391653 0.273833 -0.040150 -0.080085 2 H 0.382650 0.500986 -0.022577 -0.045508 -0.000553 0.000950 3 H 0.391653 -0.022577 0.499269 -0.049624 0.002211 0.001784 4 C 0.273833 -0.045508 -0.049624 5.268826 0.398239 0.544573 5 H -0.040150 -0.000553 0.002211 0.398239 0.459312 -0.040985 6 C -0.080085 0.000950 0.001784 0.544573 -0.040985 5.195549 7 H -0.001949 0.000058 0.002262 -0.054803 0.002310 0.399800 8 H 0.002628 -0.000059 0.000055 -0.051142 -0.002116 0.396011 9 C 0.234603 -0.049130 -0.043500 -0.082169 -0.000138 0.000761 10 H -0.043500 -0.001045 0.002813 -0.000105 0.001403 0.000182 11 H -0.049130 0.003368 -0.001045 0.000961 0.000209 0.000918 12 C -0.082169 0.000961 -0.000105 0.004459 -0.000032 -0.000055 13 H -0.000138 0.000209 0.001403 -0.000032 0.000000 0.000002 14 C 0.000761 0.000918 0.000182 -0.000055 0.000002 0.000000 15 H 0.000056 0.000062 0.000003 -0.000001 0.000000 0.000000 16 H -0.000070 -0.000010 0.000000 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.001949 0.002628 0.234603 -0.043500 -0.049130 -0.082169 2 H 0.000058 -0.000059 -0.049130 -0.001045 0.003368 0.000961 3 H 0.002262 0.000055 -0.043500 0.002813 -0.001045 -0.000105 4 C -0.054803 -0.051142 -0.082169 -0.000105 0.000961 0.004459 5 H 0.002310 -0.002116 -0.000138 0.001403 0.000209 -0.000032 6 C 0.399800 0.396011 0.000761 0.000182 0.000918 -0.000055 7 H 0.469530 -0.021668 0.000056 0.000003 0.000062 -0.000001 8 H -0.021668 0.466150 -0.000070 0.000000 -0.000010 0.000001 9 C 0.000056 -0.000070 5.462936 0.391653 0.382650 0.273833 10 H 0.000003 0.000000 0.391653 0.499269 -0.022577 -0.049624 11 H 0.000062 -0.000010 0.382650 -0.022577 0.500986 -0.045508 12 C -0.000001 0.000001 0.273833 -0.049624 -0.045508 5.268826 13 H 0.000000 0.000000 -0.040150 0.002211 -0.000553 0.398239 14 C 0.000000 0.000000 -0.080085 0.001784 0.000950 0.544573 15 H 0.000000 0.000000 -0.001949 0.002262 0.000058 -0.054803 16 H 0.000000 0.000000 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C -0.000138 0.000761 0.000056 -0.000070 2 H 0.000209 0.000918 0.000062 -0.000010 3 H 0.001403 0.000182 0.000003 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.040150 -0.080085 -0.001949 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398239 0.544573 -0.054803 -0.051142 13 H 0.459312 -0.040985 0.002310 -0.002116 14 C -0.040985 5.195549 0.399800 0.396011 15 H 0.002310 0.399800 0.469530 -0.021668 16 H -0.002116 0.396011 -0.021668 0.466150 Mulliken charges: 1 1 C -0.451927 2 H 0.228722 3 H 0.215216 4 C -0.207453 5 H 0.220288 6 C -0.419406 7 H 0.204341 8 H 0.210220 9 C -0.451927 10 H 0.215216 11 H 0.228722 12 C -0.207453 13 H 0.220288 14 C -0.419406 15 H 0.204341 16 H 0.210220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007990 4 C 0.012835 6 C -0.004845 9 C -0.007990 12 C 0.012835 14 C -0.004845 Electronic spatial extent (au): = 910.2685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1147 YY= -36.5724 ZZ= -42.4999 XY= 0.4978 XZ= -0.0717 YZ= 1.3097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9476 YY= 2.4900 ZZ= -3.4376 XY= 0.4978 XZ= -0.0717 YZ= 1.3097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -858.1567 YYYY= -150.5521 ZZZZ= -198.8977 XXXY= 96.5645 XXXZ= -124.9176 YYYX= 104.4340 YYYZ= 37.8237 ZZZX= -161.4765 ZZZY= 42.7097 XXYY= -167.4216 XXZZ= -201.8340 YYZZ= -61.0434 XXYZ= 17.0533 YYXZ= -46.6344 ZZXY= 47.8368 N-N= 2.130945066486D+02 E-N=-9.643639474612D+02 KE= 2.312828542107D+02 Symmetry AG KE= 1.171599771489D+02 Symmetry AU KE= 1.141228770618D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|HJW13|18-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.5058227748,-0.194676494,-0.9888011061|H,0.2051511 725,0.226114741,-1.6929908819|H,-0.7680700675,-1.1876153139,-1.3380989 187|C,-1.7398619169,0.6710655876,-0.922755138|H,-1.5679426525,1.705669 4438,-0.6781391849|C,-2.968932856,0.2437077609,-1.1202223685|H,-3.1799 772797,-0.7809315296,-1.3661025021|H,-3.8154896113,0.8996064049,-1.047 6001382|C,0.1847693848,-0.301290106,0.3979896226|H,0.4470166775,0.6916 487139,0.7472874352|H,-0.5262045625,-0.722081341,1.1021793984|C,1.4188 085269,-1.1670321876,0.3319436545|H,1.2468892625,-2.2016360438,0.08732 77014|C,2.647879466,-0.7396743609,0.529410885|H,2.8589238897,0.2849649 296,0.7752910186|H,3.4944362213,-1.3955730049,0.4567886547||Version=EM 64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=3.560e-009|RMSF=2.979e- 006|Dipole=0.,0.,0.|Quadrupole=0.7045258,1.8512252,-2.555751,0.3701176 ,-0.0533004,0.9737104|PG=CI [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 13:43:45 2015.