Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1276. 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 26-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_chair_TS_3.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- opt chair --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.54988 -1.13078 7.32405 H -6.37303 -2.00465 7.91565 C -6.88551 -1.25784 5.96938 C -6.44589 0.14079 7.90389 H -6.62274 1.01465 7.3123 H -6.18963 0.23779 8.93822 H -7.06236 -0.38397 5.37778 H -6.96491 -2.22871 5.52665 C -4.67848 -0.1914 5.97429 H -4.94899 0.51928 5.22152 C -4.34395 0.24598 7.26298 C -4.65872 -1.55956 5.67152 H -4.38821 -2.27023 6.42429 H -4.91415 -1.8935 4.68758 H -4.07343 -0.4647 8.01575 H -4.35903 1.2906 7.49415 Add virtual bond connecting atoms H10 and H7 Dist= 4.35D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.28D+00. Add virtual bond connecting atoms H14 and H8 Dist= 4.23D+00. Add virtual bond connecting atoms H16 and H5 Dist= 4.32D+00. The following ModRedundant input section has been read: B 4 11 F B 3 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(3,7) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,12) 2.2668 Frozen ! ! R7 R(4,5) 1.07 estimate D2E/DX2 ! ! R8 R(4,6) 1.07 estimate D2E/DX2 ! ! R9 R(4,11) 2.2 Frozen ! ! R10 R(5,16) 2.2877 estimate D2E/DX2 ! ! R11 R(7,10) 2.3036 estimate D2E/DX2 ! ! R12 R(8,14) 2.241 estimate D2E/DX2 ! ! R13 R(9,10) 1.07 estimate D2E/DX2 ! ! R14 R(9,11) 1.4014 estimate D2E/DX2 ! ! R15 R(9,12) 1.4014 estimate D2E/DX2 ! ! R16 R(11,15) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.07 estimate D2E/DX2 ! ! R18 R(12,13) 1.07 estimate D2E/DX2 ! ! R19 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,7) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.0 estimate D2E/DX2 ! ! A6 A(1,3,12) 84.4808 estimate D2E/DX2 ! ! A7 A(7,3,8) 120.0 estimate D2E/DX2 ! ! A8 A(7,3,12) 101.4446 estimate D2E/DX2 ! ! A9 A(8,3,12) 84.1317 estimate D2E/DX2 ! ! A10 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A12 A(1,4,11) 89.6417 estimate D2E/DX2 ! ! A13 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A14 A(5,4,11) 87.5809 estimate D2E/DX2 ! ! A15 A(6,4,11) 92.7777 estimate D2E/DX2 ! ! A16 A(4,5,16) 83.7432 estimate D2E/DX2 ! ! A17 A(3,7,10) 101.894 estimate D2E/DX2 ! ! A18 A(3,8,14) 87.208 estimate D2E/DX2 ! ! A19 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A22 A(7,10,9) 85.629 estimate D2E/DX2 ! ! A23 A(4,11,9) 91.4267 estimate D2E/DX2 ! ! A24 A(4,11,15) 90.277 estimate D2E/DX2 ! ! A25 A(4,11,16) 88.2962 estimate D2E/DX2 ! ! A26 A(9,11,15) 120.0 estimate D2E/DX2 ! ! A27 A(9,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A29 A(3,12,9) 80.0849 estimate D2E/DX2 ! ! A30 A(3,12,13) 104.1415 estimate D2E/DX2 ! ! A31 A(3,12,14) 85.8637 estimate D2E/DX2 ! ! A32 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A33 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A34 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A35 A(8,14,12) 85.4591 estimate D2E/DX2 ! ! A36 A(5,16,11) 83.0512 estimate D2E/DX2 ! ! D1 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,3,12) -79.9565 estimate D2E/DX2 ! ! D4 D(4,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(4,1,3,8) -180.0 estimate D2E/DX2 ! ! D6 D(4,1,3,12) 100.0435 estimate D2E/DX2 ! ! D7 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,4,11) 93.0008 estimate D2E/DX2 ! ! D10 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D11 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,4,11) -86.9992 estimate D2E/DX2 ! ! D13 D(1,3,7,10) 69.791 estimate D2E/DX2 ! ! D14 D(8,3,7,10) -110.209 estimate D2E/DX2 ! ! D15 D(12,3,7,10) -20.4136 estimate D2E/DX2 ! ! D16 D(1,3,8,14) -100.2262 estimate D2E/DX2 ! ! D17 D(7,3,8,14) 79.7738 estimate D2E/DX2 ! ! D18 D(12,3,8,14) -20.0712 estimate D2E/DX2 ! ! D19 D(1,3,12,9) -71.5356 estimate D2E/DX2 ! ! D20 D(1,3,12,13) 47.1108 estimate D2E/DX2 ! ! D21 D(1,3,12,14) 167.0283 estimate D2E/DX2 ! ! D22 D(7,3,12,9) 47.9995 estimate D2E/DX2 ! ! D23 D(7,3,12,13) 166.6459 estimate D2E/DX2 ! ! D24 D(7,3,12,14) -73.4366 estimate D2E/DX2 ! ! D25 D(8,3,12,9) 167.4732 estimate D2E/DX2 ! ! D26 D(8,3,12,13) -73.8804 estimate D2E/DX2 ! ! D27 D(8,3,12,14) 46.0371 estimate D2E/DX2 ! ! D28 D(1,4,5,16) -108.2969 estimate D2E/DX2 ! ! D29 D(6,4,5,16) 71.7031 estimate D2E/DX2 ! ! D30 D(11,4,5,16) -20.1088 estimate D2E/DX2 ! ! D31 D(1,4,11,9) 47.0429 estimate D2E/DX2 ! ! D32 D(1,4,11,15) -72.9757 estimate D2E/DX2 ! ! D33 D(1,4,11,16) 167.0188 estimate D2E/DX2 ! ! D34 D(5,4,11,9) -73.0048 estimate D2E/DX2 ! ! D35 D(5,4,11,15) 166.9766 estimate D2E/DX2 ! ! D36 D(5,4,11,16) 46.9711 estimate D2E/DX2 ! ! D37 D(6,4,11,9) 167.0624 estimate D2E/DX2 ! ! D38 D(6,4,11,15) 47.0438 estimate D2E/DX2 ! ! D39 D(6,4,11,16) -72.9618 estimate D2E/DX2 ! ! D40 D(4,5,16,11) 45.3556 estimate D2E/DX2 ! ! D41 D(3,7,10,9) -11.0833 estimate D2E/DX2 ! ! D42 D(3,8,14,12) 46.5112 estimate D2E/DX2 ! ! D43 D(11,9,10,7) -111.5449 estimate D2E/DX2 ! ! D44 D(12,9,10,7) 68.4551 estimate D2E/DX2 ! ! D45 D(10,9,11,4) 88.8561 estimate D2E/DX2 ! ! D46 D(10,9,11,15) 180.0 estimate D2E/DX2 ! ! D47 D(10,9,11,16) 0.0 estimate D2E/DX2 ! ! D48 D(12,9,11,4) -91.1439 estimate D2E/DX2 ! ! D49 D(12,9,11,15) 0.0 estimate D2E/DX2 ! ! D50 D(12,9,11,16) -180.0 estimate D2E/DX2 ! ! D51 D(10,9,12,3) -79.3114 estimate D2E/DX2 ! ! D52 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D53 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D54 D(11,9,12,3) 100.6886 estimate D2E/DX2 ! ! D55 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D56 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D57 D(4,11,16,5) -20.1287 estimate D2E/DX2 ! ! D58 D(9,11,16,5) 70.5353 estimate D2E/DX2 ! ! D59 D(15,11,16,5) -109.4647 estimate D2E/DX2 ! ! D60 D(3,12,14,8) -20.0568 estimate D2E/DX2 ! ! D61 D(9,12,14,8) -96.1054 estimate D2E/DX2 ! ! D62 D(13,12,14,8) 83.8946 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.549884 -1.130782 7.324049 2 1 0 -6.373033 -2.004645 7.915647 3 6 0 -6.885507 -1.257835 5.969377 4 6 0 -6.445886 0.140786 7.903895 5 1 0 -6.622738 1.014649 7.312298 6 1 0 -6.189631 0.237793 8.938217 7 1 0 -7.062358 -0.383972 5.377780 8 1 0 -6.964912 -2.228705 5.526652 9 6 0 -4.678481 -0.191397 5.974289 10 1 0 -4.948993 0.519279 5.221519 11 6 0 -4.343945 0.245977 7.262975 12 6 0 -4.658721 -1.559557 5.671520 13 1 0 -4.388208 -2.270233 6.424290 14 1 0 -4.914146 -1.893502 4.687580 15 1 0 -4.073433 -0.464699 8.015745 16 1 0 -4.359033 1.290598 7.494145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 C 1.401400 2.146700 2.427296 0.000000 5 H 2.146700 3.089097 2.652671 1.070000 0.000000 6 H 2.146700 2.471400 3.396345 1.070000 1.853294 7 H 2.146700 3.089097 1.070000 2.652671 2.427296 8 H 2.146700 2.471400 1.070000 3.396345 3.718193 9 C 2.491274 3.150912 2.451179 2.637697 2.650462 10 H 3.115475 3.956818 2.732675 3.095010 2.723631 11 C 2.601031 3.099754 3.224032 2.200000 2.405449 12 C 2.547783 2.858859 2.266789 3.326954 3.629883 13 H 2.603989 2.496840 2.732837 3.498040 4.070888 14 H 3.195051 3.544167 2.435845 4.102345 4.273847 15 H 2.656110 2.769407 3.567135 2.451053 3.030225 16 H 3.269838 3.884905 3.899039 2.417627 2.287701 6 7 8 9 10 6 H 0.000000 7 H 3.718193 0.000000 8 H 4.280590 1.853294 0.000000 9 C 3.354497 2.464910 3.094959 0.000000 10 H 3.928391 2.303604 3.421761 1.070000 0.000000 11 C 2.492601 3.367576 4.001042 1.401400 2.146700 12 C 4.030566 2.691795 2.405673 1.401400 2.146700 13 H 3.981852 3.435731 2.728897 2.146700 3.089097 14 H 4.923129 2.714751 2.240992 2.146700 2.471400 15 H 2.413036 3.987362 4.203326 2.146700 3.089097 16 H 2.558286 3.819837 4.800743 2.146700 2.471400 11 12 13 14 15 11 C 0.000000 12 C 2.427296 0.000000 13 H 2.652671 1.070000 0.000000 14 H 3.396345 1.070000 1.853294 0.000000 15 H 1.070000 2.652671 2.427296 3.718193 0.000000 16 H 1.070000 3.396345 3.718193 4.280590 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505434 -1.063269 -0.440548 2 1 0 0.466576 -1.258616 -1.491847 3 6 0 -0.555192 -1.459254 0.385399 4 6 0 1.616954 -0.411433 0.110411 5 1 0 1.655812 -0.216085 1.161710 6 1 0 2.426765 -0.109089 -0.520218 7 1 0 -0.516334 -1.263906 1.436698 8 1 0 -1.403862 -1.956945 -0.035270 9 6 0 -0.592019 0.990951 0.443888 10 1 0 -0.743226 1.027552 1.502517 11 6 0 0.580889 1.516202 -0.114968 12 6 0 -1.566888 0.417763 -0.383764 13 1 0 -1.415681 0.381162 -1.442394 14 1 0 -2.462430 0.016722 0.042935 15 1 0 0.732096 1.479601 -1.173598 16 1 0 1.325223 1.953843 0.516962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511098 4.1233927 2.5912672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3860108104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724714. 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) = -231.546298565 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18037 -11.17562 -11.16521 -11.15934 -11.15624 Alpha occ. eigenvalues -- -11.15301 -1.10106 -1.02219 -0.94669 -0.86800 Alpha occ. eigenvalues -- -0.76528 -0.75690 -0.65560 -0.63687 -0.60953 Alpha occ. eigenvalues -- -0.57800 -0.54418 -0.51335 -0.51098 -0.50047 Alpha occ. eigenvalues -- -0.48915 -0.27813 -0.27051 Alpha virt. eigenvalues -- 0.12633 0.20356 0.25761 0.26973 0.27384 Alpha virt. eigenvalues -- 0.30005 0.31769 0.33622 0.36673 0.37839 Alpha virt. eigenvalues -- 0.38839 0.39739 0.43448 0.52131 0.54322 Alpha virt. eigenvalues -- 0.56773 0.59570 0.88537 0.89822 0.91762 Alpha virt. eigenvalues -- 0.96026 0.96316 1.01145 1.04658 1.04868 Alpha virt. eigenvalues -- 1.06146 1.08332 1.11268 1.14348 1.17402 Alpha virt. eigenvalues -- 1.22751 1.28679 1.30160 1.33307 1.35736 Alpha virt. eigenvalues -- 1.36203 1.38177 1.41009 1.41360 1.43258 Alpha virt. eigenvalues -- 1.48818 1.56450 1.59493 1.66088 1.73634 Alpha virt. eigenvalues -- 1.82699 1.83541 2.12774 2.16698 2.28150 Alpha virt. eigenvalues -- 2.74680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391630 0.406459 0.476328 0.454995 -0.052533 -0.047865 2 H 0.406459 0.441758 -0.034950 -0.033623 0.001615 -0.001080 3 C 0.476328 -0.034950 5.381113 -0.107567 0.001902 0.002838 4 C 0.454995 -0.033623 -0.107567 5.360834 0.402871 0.393332 5 H -0.052533 0.001615 0.001902 0.402871 0.460223 -0.018469 6 H -0.047865 -0.001080 0.002838 0.393332 -0.018469 0.455368 7 H -0.050611 0.001607 0.398648 0.001418 0.001522 0.000028 8 H -0.046484 -0.000933 0.390804 0.002758 0.000025 -0.000049 9 C -0.135027 0.000984 -0.090129 -0.055456 -0.003026 0.000843 10 H 0.001012 0.000009 -0.001364 0.000753 0.000410 -0.000002 11 C -0.064207 0.000799 -0.021164 0.046984 -0.014699 -0.006092 12 C -0.072987 -0.000258 0.035201 -0.014723 0.000399 0.000035 13 H -0.001260 0.000626 -0.005076 0.000394 0.000007 -0.000004 14 H 0.000356 0.000019 -0.006319 0.000051 -0.000002 0.000000 15 H -0.002785 0.000324 0.000544 -0.012432 0.000800 -0.000591 16 H 0.000698 -0.000004 0.000149 -0.008385 -0.000990 -0.000755 7 8 9 10 11 12 1 C -0.050611 -0.046484 -0.135027 0.001012 -0.064207 -0.072987 2 H 0.001607 -0.000933 0.000984 0.000009 0.000799 -0.000258 3 C 0.398648 0.390804 -0.090129 -0.001364 -0.021164 0.035201 4 C 0.001418 0.002758 -0.055456 0.000753 0.046984 -0.014723 5 H 0.001522 0.000025 -0.003026 0.000410 -0.014699 0.000399 6 H 0.000028 -0.000049 0.000843 -0.000002 -0.006092 0.000035 7 H 0.452852 -0.017990 -0.003516 0.000603 0.000648 -0.007217 8 H -0.017990 0.450029 -0.000235 0.000052 0.000106 -0.006285 9 C -0.003516 -0.000235 5.412846 0.406319 0.457310 0.472372 10 H 0.000603 0.000052 0.406319 0.440922 -0.033252 -0.035589 11 C 0.000648 0.000106 0.457310 -0.033252 5.377068 -0.105488 12 C -0.007217 -0.006285 0.472372 -0.035589 -0.105488 5.348371 13 H 0.000251 0.000130 -0.049849 0.001598 0.001326 0.396796 14 H 0.000169 -0.001225 -0.047401 -0.000855 0.002770 0.389959 15 H 0.000005 -0.000004 -0.052909 0.001625 0.403398 0.001642 16 H -0.000010 0.000000 -0.048878 -0.001075 0.395110 0.002858 13 14 15 16 1 C -0.001260 0.000356 -0.002785 0.000698 2 H 0.000626 0.000019 0.000324 -0.000004 3 C -0.005076 -0.006319 0.000544 0.000149 4 C 0.000394 0.000051 -0.012432 -0.008385 5 H 0.000007 -0.000002 0.000800 -0.000990 6 H -0.000004 0.000000 -0.000591 -0.000755 7 H 0.000251 0.000169 0.000005 -0.000010 8 H 0.000130 -0.001225 -0.000004 0.000000 9 C -0.049849 -0.047401 -0.052909 -0.048878 10 H 0.001598 -0.000855 0.001625 -0.001075 11 C 0.001326 0.002770 0.403398 0.395110 12 C 0.396796 0.389959 0.001642 0.002858 13 H 0.447718 -0.018092 0.001565 0.000026 14 H -0.018092 0.450274 0.000027 -0.000050 15 H 0.001565 0.000027 0.460165 -0.018298 16 H 0.000026 -0.000050 -0.018298 0.458642 Mulliken charges: 1 1 C -0.257720 2 H 0.216649 3 C -0.420960 4 C -0.432204 5 H 0.219946 6 H 0.222462 7 H 0.221593 8 H 0.229302 9 C -0.264246 10 H 0.218834 11 C -0.440618 12 C -0.405085 13 H 0.223842 14 H 0.230319 15 H 0.216923 16 H 0.220963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041071 3 C 0.029935 4 C 0.010204 9 C -0.045412 11 C -0.002732 12 C 0.049076 Electronic spatial extent (au): = 558.5879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4506 Y= -0.2134 Z= -0.0195 Tot= 0.4989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8136 YY= -45.7128 ZZ= -35.3008 XY= 4.7672 XZ= -0.1998 YZ= 0.5692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7955 YY= -6.1037 ZZ= 4.3083 XY= 4.7672 XZ= -0.1998 YZ= 0.5692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9945 YYY= -1.4264 ZZZ= -0.0900 XYY= -0.7874 XXY= -0.2940 XXZ= -0.5653 XZZ= 0.1429 YZZ= 0.2719 YYZ= -0.2077 XYZ= 0.4970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.2054 YYYY= -368.0330 ZZZZ= -96.2471 XXXY= 20.0482 XXXZ= -4.3493 YYYX= 20.2590 YYYZ= 4.3869 ZZZX= -0.3953 ZZZY= 1.2185 XXYY= -116.1008 XXZZ= -71.0204 YYZZ= -71.0284 XXYZ= 1.8699 YYXZ= 1.1969 ZZXY= 1.9253 N-N= 2.323860108104D+02 E-N=-1.002962018685D+03 KE= 2.311707599777D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.092498924 0.021209536 0.000786797 2 1 0.000536828 -0.001611871 0.000683946 3 6 0.030709572 -0.023917787 0.050162542 4 6 0.036650513 -0.037469351 -0.017091870 5 1 -0.014595874 0.001279878 0.007189345 6 1 -0.008744705 0.004531538 0.002867173 7 1 -0.005891524 -0.003361665 -0.002057682 8 1 -0.013583681 0.000610264 -0.001020803 9 6 0.097406986 -0.017853353 -0.001296618 10 1 0.000119167 0.000852837 -0.001323921 11 6 -0.043270895 -0.001268162 -0.025179708 12 6 -0.027622000 0.058459533 -0.007542911 13 1 0.002377175 -0.002562304 -0.003176594 14 1 0.011792525 -0.003656920 -0.002712347 15 1 0.013430554 0.003956325 -0.001524715 16 1 0.013184283 0.000801501 0.001237366 ------------------------------------------------------------------- Cartesian Forces: Max 0.097406986 RMS 0.026536640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029797182 RMS 0.008998341 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00976 0.01695 0.02070 0.02580 0.02858 Eigenvalues --- 0.03201 0.03489 0.03666 0.03818 0.04073 Eigenvalues --- 0.04192 0.04368 0.05002 0.05272 0.06796 Eigenvalues --- 0.07085 0.08039 0.08118 0.08121 0.08584 Eigenvalues --- 0.09371 0.11256 0.12062 0.12942 0.16000 Eigenvalues --- 0.18689 0.32239 0.32956 0.33707 0.34603 Eigenvalues --- 0.35136 0.37042 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37980 0.39411 0.44173 0.45388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.71850586D-02 EMin= 9.76222178D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.04725647 RMS(Int)= 0.00234779 Iteration 2 RMS(Cart)= 0.00237025 RMS(Int)= 0.00168835 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00168835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168835 Iteration 1 RMS(Cart)= 0.00019140 RMS(Int)= 0.00020399 Iteration 2 RMS(Cart)= 0.00008248 RMS(Int)= 0.00022731 Iteration 3 RMS(Cart)= 0.00004072 RMS(Int)= 0.00025402 Iteration 4 RMS(Cart)= 0.00002147 RMS(Int)= 0.00027097 Iteration 5 RMS(Cart)= 0.00001159 RMS(Int)= 0.00028072 Iteration 6 RMS(Cart)= 0.00000630 RMS(Int)= 0.00028616 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00028916 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00029080 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00029169 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00029218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00178 0.00000 0.00364 0.00364 2.02565 R2 2.64826 -0.02978 0.00000 -0.05429 -0.05477 2.59349 R3 2.64826 -0.02327 0.00000 -0.03848 -0.03746 2.61080 R4 2.02201 0.00293 0.00000 0.00927 0.00872 2.03072 R5 2.02201 -0.00292 0.00000 -0.00363 -0.00360 2.01841 R6 4.28361 0.01218 0.00000 0.00000 0.00001 4.28362 R7 2.02201 0.00088 0.00000 0.00225 0.00257 2.02457 R8 2.02201 0.00109 0.00000 0.00222 0.00222 2.02423 R9 4.15740 0.02245 0.00000 0.00000 0.00000 4.15739 R10 4.32313 0.00944 0.00000 0.03059 0.03061 4.35373 R11 4.35318 0.01324 0.00000 0.13588 0.13382 4.48700 R12 4.23486 0.01694 0.00000 0.08807 0.08506 4.31992 R13 2.02201 -0.00148 0.00000 -0.00525 -0.00494 2.01707 R14 2.64826 -0.02499 0.00000 -0.04061 -0.04043 2.60783 R15 2.64826 -0.02980 0.00000 -0.05925 -0.06000 2.58826 R16 2.02201 -0.00030 0.00000 -0.00062 -0.00062 2.02138 R17 2.02201 -0.00177 0.00000 -0.00323 -0.00350 2.01851 R18 2.02201 0.00007 0.00000 0.00014 0.00014 2.02215 R19 2.02201 -0.00319 0.00000 -0.00242 -0.00241 2.01959 A1 2.09440 -0.00100 0.00000 -0.00278 -0.00320 2.09120 A2 2.09440 -0.00042 0.00000 -0.00044 -0.00060 2.09380 A3 2.09440 0.00142 0.00000 0.00323 -0.00375 2.09065 A4 2.09440 -0.00038 0.00000 -0.00375 -0.00388 2.09051 A5 2.09440 0.00646 0.00000 0.03205 0.02971 2.12410 A6 1.47447 0.01452 0.00000 0.10024 0.09974 1.57421 A7 2.09440 -0.00608 0.00000 -0.02831 -0.02789 2.06650 A8 1.77054 -0.01632 0.00000 -0.07315 -0.07223 1.69831 A9 1.46838 0.00569 0.00000 0.03459 0.03357 1.50194 A10 2.09440 0.00209 0.00000 0.01663 0.01362 2.10801 A11 2.09440 0.00141 0.00000 0.00456 -0.00002 2.09438 A12 1.56454 0.01211 0.00000 0.09479 0.09419 1.65873 A13 2.09440 -0.00350 0.00000 -0.02119 -0.02266 2.07173 A14 1.52858 -0.00700 0.00000 -0.00789 -0.00871 1.51987 A15 1.61928 0.00550 0.00000 0.03928 0.03926 1.65854 A16 1.46159 0.00698 0.00000 0.00756 0.00812 1.46972 A17 1.77839 0.00629 0.00000 0.03952 0.03850 1.81688 A18 1.52207 -0.00280 0.00000 -0.02307 -0.02185 1.50022 A19 2.09440 -0.00063 0.00000 0.00789 0.00769 2.10209 A20 2.09440 -0.00453 0.00000 -0.02611 -0.02610 2.06829 A21 2.09440 0.00516 0.00000 0.01822 0.00928 2.10368 A22 1.49451 0.00127 0.00000 -0.01190 -0.01253 1.48198 A23 1.59570 0.00382 0.00000 0.06275 0.06201 1.65771 A24 1.57563 0.00265 0.00000 0.01754 0.01662 1.59225 A25 1.54106 0.00144 0.00000 0.02390 0.02478 1.56584 A26 2.09440 0.00094 0.00000 0.01178 0.00882 2.10322 A27 2.09440 0.00116 0.00000 0.00373 0.00182 2.09622 A28 2.09440 -0.00210 0.00000 -0.01551 -0.01691 2.07749 A29 1.39775 0.01258 0.00000 0.08853 0.08929 1.48704 A30 1.81761 -0.00647 0.00000 -0.03410 -0.03480 1.78281 A31 1.49860 -0.00048 0.00000 0.01905 0.01887 1.51747 A32 2.09440 -0.00222 0.00000 -0.00637 -0.00820 2.08619 A33 2.09440 0.00635 0.00000 0.03203 0.03126 2.12566 A34 2.09440 -0.00413 0.00000 -0.02566 -0.02584 2.06856 A35 1.49154 0.00356 0.00000 -0.00733 -0.00721 1.48433 A36 1.44952 -0.00018 0.00000 -0.02098 -0.02165 1.42787 D1 3.14159 0.00033 0.00000 -0.01918 -0.02001 3.12159 D2 0.00000 0.00388 0.00000 0.04800 0.05018 0.05018 D3 -1.39550 -0.01025 0.00000 -0.04660 -0.04628 -1.44178 D4 0.00000 -0.01435 0.00000 -0.15149 -0.15168 -0.15168 D5 -3.14159 -0.01079 0.00000 -0.08430 -0.08150 3.06010 D6 1.74609 -0.02493 0.00000 -0.17891 -0.17795 1.56814 D7 3.14159 0.00150 0.00000 0.05557 0.05648 -3.08511 D8 0.00000 -0.01073 0.00000 -0.08979 -0.08962 -0.08962 D9 1.62317 0.00266 0.00000 0.01046 0.01108 1.63425 D10 0.00000 0.01618 0.00000 0.18787 0.18836 0.18836 D11 3.14159 0.00395 0.00000 0.04251 0.04225 -3.09934 D12 -1.51842 0.01733 0.00000 0.14276 0.14295 -1.37547 D13 1.21808 0.01005 0.00000 0.07731 0.07700 1.29508 D14 -1.92351 0.00649 0.00000 0.01012 0.00912 -1.91439 D15 -0.35628 0.00253 0.00000 0.00280 0.00316 -0.35312 D16 -1.74928 -0.01518 0.00000 -0.11800 -0.11928 -1.86856 D17 1.39231 -0.01162 0.00000 -0.05081 -0.05003 1.34228 D18 -0.35031 0.00397 0.00000 0.01388 0.01396 -0.33635 D19 -1.24853 0.00169 0.00000 0.00103 0.00737 -1.24116 D20 0.82224 0.00221 0.00000 0.01350 0.01705 0.83929 D21 2.91519 -0.00258 0.00000 -0.01036 -0.00719 2.90801 D22 0.83775 0.00383 0.00000 0.01477 0.01680 0.85455 D23 2.90852 0.00434 0.00000 0.02725 0.02648 2.93500 D24 -1.28171 -0.00044 0.00000 0.00339 0.00224 -1.27947 D25 2.92296 -0.00132 0.00000 -0.00781 -0.00623 2.91673 D26 -1.28946 -0.00080 0.00000 0.00467 0.00345 -1.28601 D27 0.80350 -0.00559 0.00000 -0.01919 -0.02079 0.78271 D28 -1.89014 -0.00805 0.00000 -0.10109 -0.10065 -1.99079 D29 1.25146 0.00418 0.00000 0.04426 0.04359 1.29504 D30 -0.35096 0.00177 0.00000 0.00293 0.00302 -0.34794 D31 0.82105 -0.00056 0.00000 0.01002 0.00767 0.82873 D32 -1.27367 -0.00166 0.00000 -0.00357 -0.00537 -1.27903 D33 2.91503 0.00054 0.00000 0.01278 0.01162 2.92665 D34 -1.27417 -0.00224 0.00000 -0.00191 -0.00297 -1.27714 D35 2.91429 -0.00334 0.00000 -0.01550 -0.01601 2.89828 D36 0.81980 -0.00114 0.00000 0.00085 0.00098 0.82078 D37 2.91579 0.00160 0.00000 0.02037 0.02080 2.93659 D38 0.82107 0.00050 0.00000 0.00678 0.00776 0.82883 D39 -1.27342 0.00270 0.00000 0.02313 0.02475 -1.24867 D40 0.79160 0.00117 0.00000 -0.00423 -0.00414 0.78747 D41 -0.19344 0.00436 0.00000 0.01500 0.01540 -0.17804 D42 0.81177 -0.00648 0.00000 -0.03444 -0.03500 0.77678 D43 -1.94683 0.01079 0.00000 0.08416 0.08277 -1.86405 D44 1.19477 -0.00430 0.00000 -0.06159 -0.06122 1.13354 D45 1.55083 -0.00357 0.00000 -0.03049 -0.02978 1.52105 D46 3.14159 0.00173 0.00000 0.02647 0.02665 -3.11494 D47 0.00000 -0.00746 0.00000 -0.09435 -0.09453 -0.09453 D48 -1.59076 0.01151 0.00000 0.11526 0.11715 -1.47361 D49 0.00000 0.01681 0.00000 0.17222 0.17359 0.17359 D50 -3.14159 0.00763 0.00000 0.05141 0.05241 -3.08919 D51 -1.38425 -0.00045 0.00000 0.00509 0.00349 -1.38076 D52 3.14159 -0.00009 0.00000 -0.00501 -0.00636 3.13523 D53 0.00000 0.00496 0.00000 0.07349 0.07482 0.07482 D54 1.75735 -0.01554 0.00000 -0.14067 -0.14065 1.61670 D55 0.00000 -0.01518 0.00000 -0.15076 -0.15050 -0.15050 D56 3.14159 -0.01012 0.00000 -0.07226 -0.06931 3.07228 D57 -0.35131 0.00113 0.00000 0.00108 0.00088 -0.35043 D58 1.23107 0.00634 0.00000 0.08726 0.08691 1.31798 D59 -1.91052 -0.00284 0.00000 -0.03355 -0.03249 -1.94301 D60 -0.35006 0.00385 0.00000 0.01350 0.01381 -0.33625 D61 -1.67736 -0.00925 0.00000 -0.09522 -0.09765 -1.77501 D62 1.46424 -0.00420 0.00000 -0.01673 -0.01726 1.44697 Item Value Threshold Converged? Maximum Force 0.030309 0.000450 NO RMS Force 0.008614 0.000300 NO Maximum Displacement 0.263688 0.001800 NO RMS Displacement 0.047242 0.001200 NO Predicted change in Energy=-3.955256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.649406 -1.147110 7.362942 2 1 0 -6.512570 -2.016563 7.974789 3 6 0 -6.881517 -1.288948 6.017752 4 6 0 -6.438052 0.110671 7.894045 5 1 0 -6.620516 0.990147 7.310060 6 1 0 -6.218169 0.221828 8.936500 7 1 0 -7.036963 -0.417687 5.408217 8 1 0 -6.975743 -2.250685 5.562768 9 6 0 -4.592584 -0.170583 5.948121 10 1 0 -4.871880 0.533835 5.196389 11 6 0 -4.342179 0.247181 7.239314 12 6 0 -4.655503 -1.505600 5.648604 13 1 0 -4.373677 -2.225887 6.388075 14 1 0 -4.909494 -1.851688 4.669891 15 1 0 -4.038618 -0.454207 7.987712 16 1 0 -4.342038 1.289051 7.474799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071928 0.000000 3 C 1.372417 2.120269 0.000000 4 C 1.381577 2.130070 2.382450 0.000000 5 H 2.138106 3.081204 2.632955 1.071358 0.000000 6 H 2.129799 2.453967 3.352844 1.071176 1.843232 7 H 2.122077 3.068987 1.074612 2.610976 2.402589 8 H 2.136586 2.467222 1.068095 3.361542 3.698947 9 C 2.680641 3.346845 2.548490 2.696567 2.704566 10 H 3.267894 4.112895 2.834751 3.147906 2.780927 11 C 2.698634 3.221189 3.209384 2.199998 2.397461 12 C 2.653888 3.020086 2.266792 3.291173 3.584754 13 H 2.700568 2.671394 2.702639 3.462528 4.030039 14 H 3.282720 3.676872 2.454033 4.072163 4.239589 15 H 2.772484 2.926015 3.558034 2.466809 3.035056 16 H 3.357281 3.986011 3.901027 2.440824 2.303897 6 7 8 9 10 6 H 0.000000 7 H 3.678068 0.000000 8 H 4.250801 1.840520 0.000000 9 C 3.424459 2.515461 3.186655 0.000000 10 H 3.987264 2.374416 3.509134 1.067385 0.000000 11 C 2.529905 3.325181 3.998225 1.380003 2.129859 12 C 4.029416 2.629200 2.438449 1.369649 2.100145 13 H 3.985967 3.364937 2.729926 2.113234 3.047029 14 H 4.920981 2.669758 2.286003 2.135514 2.443222 15 H 2.471369 3.955402 4.211222 2.132429 3.076042 16 H 2.606799 3.800834 4.808533 2.126981 2.458096 11 12 13 14 15 11 C 0.000000 12 C 2.387629 0.000000 13 H 2.615658 1.070074 0.000000 14 H 3.365864 1.068723 1.838282 0.000000 15 H 1.069670 2.637688 2.410384 3.703959 0.000000 16 H 1.068150 3.353106 3.679233 4.248971 1.842306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207905 -0.487853 -0.388951 2 1 0 1.396238 -0.678217 -1.426892 3 6 0 0.581277 -1.439092 0.376562 4 6 0 1.451839 0.765745 0.138062 5 1 0 1.317354 0.956573 1.183675 6 1 0 1.905552 1.522856 -0.468854 7 1 0 0.409340 -1.255100 1.421251 8 1 0 0.311762 -2.392485 -0.022477 9 6 0 -1.204442 0.379056 0.395198 10 1 0 -1.374870 0.311361 1.446712 11 6 0 -0.603426 1.497656 -0.145103 12 6 0 -1.435029 -0.728428 -0.376974 13 1 0 -1.275146 -0.677141 -1.433792 14 1 0 -1.841532 -1.627059 0.034590 15 1 0 -0.454154 1.577161 -1.201319 16 1 0 -0.383291 2.339540 0.474345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769714 3.9393552 2.5219718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9438297063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932273 0.012096 0.013448 -0.361304 Ang= 42.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724701. 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) = -231.583382308 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046273808 0.007588917 0.000126378 2 1 -0.000197958 -0.000711787 0.000976197 3 6 0.023329536 -0.016778735 0.015100599 4 6 0.034429690 -0.010942399 -0.004643201 5 1 -0.012755391 0.000062217 0.006020473 6 1 -0.006759757 0.004693098 0.001953164 7 1 -0.004947176 -0.005203505 -0.000469097 8 1 -0.013067969 -0.001614464 -0.000368769 9 6 0.051186859 -0.007719312 -0.005484813 10 1 0.001250652 0.005444945 -0.002207812 11 6 -0.036352640 0.004150609 -0.000224586 12 6 -0.024748414 0.021504282 -0.005357001 13 1 0.001163958 -0.003759321 -0.002225201 14 1 0.010619456 -0.001862692 -0.004323599 15 1 0.010976308 0.002659283 -0.000941703 16 1 0.012146651 0.002488863 0.002068971 ------------------------------------------------------------------- Cartesian Forces: Max 0.051186859 RMS 0.014935103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011417188 RMS 0.003902826 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.71D-02 DEPred=-3.96D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 5.0454D-01 1.8963D+00 Trust test= 9.38D-01 RLast= 6.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00928 0.01682 0.02085 0.02582 0.03036 Eigenvalues --- 0.03213 0.03538 0.03815 0.04139 0.04186 Eigenvalues --- 0.04345 0.04568 0.05132 0.05486 0.06928 Eigenvalues --- 0.07127 0.07816 0.08017 0.08149 0.08266 Eigenvalues --- 0.08770 0.10806 0.11838 0.13048 0.15826 Eigenvalues --- 0.17589 0.32520 0.32966 0.33938 0.34826 Eigenvalues --- 0.35311 0.37003 0.37215 0.37230 0.37230 Eigenvalues --- 0.37235 0.38677 0.39780 0.44423 0.48288 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.47373818D-02 EMin= 9.27524778D-03 Quartic linear search produced a step of 1.05709. Iteration 1 RMS(Cart)= 0.06147422 RMS(Int)= 0.01100968 Iteration 2 RMS(Cart)= 0.00801439 RMS(Int)= 0.00517423 Iteration 3 RMS(Cart)= 0.00006583 RMS(Int)= 0.00517377 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00517377 Iteration 1 RMS(Cart)= 0.00047574 RMS(Int)= 0.00055432 Iteration 2 RMS(Cart)= 0.00022274 RMS(Int)= 0.00061831 Iteration 3 RMS(Cart)= 0.00011486 RMS(Int)= 0.00069401 Iteration 4 RMS(Cart)= 0.00006154 RMS(Int)= 0.00074289 Iteration 5 RMS(Cart)= 0.00003338 RMS(Int)= 0.00077123 Iteration 6 RMS(Cart)= 0.00001816 RMS(Int)= 0.00078710 Iteration 7 RMS(Cart)= 0.00000989 RMS(Int)= 0.00079586 Iteration 8 RMS(Cart)= 0.00000539 RMS(Int)= 0.00080067 Iteration 9 RMS(Cart)= 0.00000293 RMS(Int)= 0.00080329 Iteration 10 RMS(Cart)= 0.00000160 RMS(Int)= 0.00080472 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00080551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02565 0.00111 0.00385 0.00126 0.00511 2.03076 R2 2.59349 -0.00317 -0.05790 0.05141 -0.00716 2.58633 R3 2.61080 0.00325 -0.03960 0.06010 0.02153 2.63233 R4 2.03072 0.00030 0.00921 -0.00976 -0.00280 2.02792 R5 2.01841 0.00061 -0.00380 0.00873 0.00562 2.02403 R6 4.28362 0.00298 0.00001 0.00000 0.00000 4.28362 R7 2.02457 -0.00045 0.00271 -0.00588 -0.00295 2.02163 R8 2.02423 0.00100 0.00235 0.00243 0.00477 2.02900 R9 4.15739 0.00485 0.00000 0.00000 0.00000 4.15739 R10 4.35373 0.00557 0.03235 0.13179 0.16487 4.51861 R11 4.48700 0.00850 0.14145 0.12788 0.26530 4.75229 R12 4.31992 0.00977 0.08992 0.13865 0.21944 4.53936 R13 2.01707 0.00247 -0.00522 0.01861 0.01507 2.03213 R14 2.60783 0.00196 -0.04274 0.05686 0.01441 2.62224 R15 2.58826 -0.00227 -0.06343 0.06148 -0.00140 2.58686 R16 2.02138 0.00071 -0.00066 0.00441 0.00375 2.02514 R17 2.01851 0.00101 -0.00370 0.01014 0.00615 2.02466 R18 2.02215 0.00130 0.00015 0.00649 0.00664 2.02879 R19 2.01959 -0.00017 -0.00255 0.00768 0.00499 2.02459 A1 2.09120 -0.00039 -0.00338 -0.00571 -0.00960 2.08160 A2 2.09380 -0.00120 -0.00063 -0.02075 -0.02030 2.07350 A3 2.09065 0.00081 -0.00396 0.02567 0.00415 2.09480 A4 2.09051 -0.00176 -0.00410 -0.00812 -0.01365 2.07686 A5 2.12410 0.00447 0.03140 0.02268 0.04345 2.16755 A6 1.57421 0.00694 0.10544 0.01202 0.11378 1.68799 A7 2.06650 -0.00293 -0.02949 -0.01798 -0.04568 2.02083 A8 1.69831 -0.00693 -0.07635 0.00067 -0.07279 1.62552 A9 1.50194 0.00329 0.03549 0.03844 0.07101 1.57295 A10 2.10801 0.00018 0.01439 -0.00723 -0.00564 2.10237 A11 2.09438 0.00146 -0.00002 0.02361 0.00670 2.10108 A12 1.65873 0.00581 0.09957 0.01606 0.11197 1.77070 A13 2.07173 -0.00279 -0.02396 -0.02981 -0.06165 2.01008 A14 1.51987 -0.00169 -0.00921 0.03716 0.02737 1.54723 A15 1.65854 0.00362 0.04150 0.03760 0.07832 1.73686 A16 1.46972 0.00211 0.00859 -0.02632 -0.01803 1.45169 A17 1.81688 0.00506 0.04069 0.00133 0.03711 1.85399 A18 1.50022 -0.00200 -0.02309 -0.03644 -0.05590 1.44432 A19 2.10209 -0.00142 0.00813 -0.03259 -0.02509 2.07700 A20 2.06829 -0.00284 -0.02759 0.00462 -0.02353 2.04476 A21 2.10368 0.00330 0.00981 0.02313 0.00888 2.11256 A22 1.48198 -0.00169 -0.01325 -0.01727 -0.02972 1.45226 A23 1.65771 0.00255 0.06555 0.01883 0.08142 1.73913 A24 1.59225 0.00220 0.01757 0.05221 0.06954 1.66179 A25 1.56584 0.00224 0.02619 0.03415 0.06146 1.62730 A26 2.10322 -0.00033 0.00933 -0.00903 -0.01397 2.08924 A27 2.09622 0.00142 0.00192 0.01315 0.00588 2.10210 A28 2.07749 -0.00193 -0.01787 -0.01679 -0.04364 2.03385 A29 1.48704 0.00578 0.09439 0.02594 0.12105 1.60809 A30 1.78281 -0.00350 -0.03679 -0.00782 -0.04587 1.73694 A31 1.51747 0.00143 0.01995 0.03050 0.04965 1.56712 A32 2.08619 -0.00079 -0.00867 0.01451 0.00096 2.08716 A33 2.12566 0.00336 0.03305 0.00310 0.02907 2.15473 A34 2.06856 -0.00284 -0.02731 -0.02152 -0.04920 2.01936 A35 1.48433 0.00018 -0.00762 -0.02770 -0.03468 1.44965 A36 1.42787 -0.00224 -0.02288 -0.02856 -0.05190 1.37597 D1 3.12159 -0.00039 -0.02115 -0.02478 -0.04709 3.07450 D2 0.05018 0.00342 0.05304 0.03387 0.09401 0.14419 D3 -1.44178 -0.00454 -0.04892 -0.01777 -0.06753 -1.50932 D4 -0.15168 -0.00727 -0.16034 -0.03324 -0.19293 -0.34461 D5 3.06010 -0.00345 -0.08615 0.02540 -0.05183 3.00827 D6 1.56814 -0.01142 -0.18811 -0.02624 -0.21337 1.35476 D7 -3.08511 0.00342 0.05971 0.07254 0.13344 -2.95167 D8 -0.08962 -0.00604 -0.09474 -0.03753 -0.13155 -0.22118 D9 1.63425 0.00192 0.01171 0.02022 0.03509 1.66934 D10 0.18836 0.01024 0.19911 0.07987 0.27780 0.46616 D11 -3.09934 0.00078 0.04466 -0.03020 0.01281 -3.08653 D12 -1.37547 0.00874 0.15111 0.02755 0.17945 -1.19602 D13 1.29508 0.00343 0.08139 -0.00971 0.07015 1.36523 D14 -1.91439 0.00003 0.00964 -0.06481 -0.05583 -1.97022 D15 -0.35312 -0.00030 0.00334 -0.02270 -0.01744 -0.37056 D16 -1.86856 -0.00799 -0.12609 -0.03089 -0.16214 -2.03070 D17 1.34228 -0.00427 -0.05289 0.02662 -0.02625 1.31604 D18 -0.33635 0.00181 0.01476 0.00504 0.01976 -0.31659 D19 -1.24116 0.00331 0.00779 0.02599 0.05045 -1.19071 D20 0.83929 0.00357 0.01802 0.04582 0.07276 0.91204 D21 2.90801 0.00077 -0.00760 0.02993 0.02944 2.93745 D22 0.85455 0.00203 0.01776 0.01963 0.04368 0.89824 D23 2.93500 0.00229 0.02799 0.03947 0.06599 3.00099 D24 -1.27947 -0.00051 0.00237 0.02357 0.02267 -1.25680 D25 2.91673 -0.00051 -0.00659 0.00567 0.00319 2.91992 D26 -1.28601 -0.00024 0.00364 0.02551 0.02549 -1.26052 D27 0.78271 -0.00304 -0.02198 0.00961 -0.01782 0.76489 D28 -1.99079 -0.00539 -0.10640 -0.03096 -0.13280 -2.12360 D29 1.29504 0.00361 0.04608 0.07333 0.11372 1.40876 D30 -0.34794 0.00037 0.00320 0.00985 0.01344 -0.33450 D31 0.82873 -0.00178 0.00811 -0.02718 -0.02616 0.80257 D32 -1.27903 -0.00190 -0.00567 -0.02550 -0.03631 -1.31535 D33 2.92665 -0.00003 0.01228 -0.00978 -0.00132 2.92533 D34 -1.27714 -0.00180 -0.00314 -0.02250 -0.02925 -1.30639 D35 2.89828 -0.00192 -0.01693 -0.02082 -0.03940 2.85888 D36 0.82078 -0.00004 0.00103 -0.00510 -0.00441 0.81637 D37 2.93659 0.00116 0.02199 0.00512 0.02780 2.96439 D38 0.82883 0.00104 0.00820 0.00680 0.01764 0.84647 D39 -1.24867 0.00292 0.02616 0.02252 0.05263 -1.19604 D40 0.78747 -0.00012 -0.00437 -0.02629 -0.03022 0.75725 D41 -0.17804 0.00127 0.01628 0.02614 0.04426 -0.13378 D42 0.77678 -0.00412 -0.03699 -0.01295 -0.05121 0.72557 D43 -1.86405 0.00348 0.08750 -0.00471 0.07961 -1.78444 D44 1.13354 -0.00382 -0.06472 -0.04067 -0.10341 1.03014 D45 1.52105 -0.00109 -0.03149 0.00671 -0.02156 1.49948 D46 -3.11494 0.00296 0.02817 0.07776 0.10652 -3.00842 D47 -0.09453 -0.00534 -0.09992 -0.04545 -0.14387 -0.23840 D48 -1.47361 0.00687 0.12384 0.04506 0.17160 -1.30202 D49 0.17359 0.01093 0.18350 0.11612 0.29968 0.47327 D50 -3.08919 0.00262 0.05540 -0.00709 0.04929 -3.03990 D51 -1.38076 -0.00067 0.00368 0.00457 0.00563 -1.37513 D52 3.13523 0.00013 -0.00673 -0.00138 -0.01107 3.12416 D53 0.07482 0.00417 0.07909 0.05673 0.14110 0.21592 D54 1.61670 -0.00838 -0.14868 -0.03619 -0.18430 1.43240 D55 -0.15050 -0.00758 -0.15909 -0.04214 -0.20100 -0.35150 D56 3.07228 -0.00354 -0.07327 0.01597 -0.04883 3.02345 D57 -0.35043 0.00048 0.00093 0.01167 0.01180 -0.33863 D58 1.31798 0.00480 0.09187 0.05402 0.14408 1.46206 D59 -1.94301 -0.00327 -0.03435 -0.06689 -0.09675 -2.03976 D60 -0.33625 0.00168 0.01460 0.00456 0.01997 -0.31628 D61 -1.77501 -0.00562 -0.10323 -0.04503 -0.15434 -1.92935 D62 1.44697 -0.00171 -0.01825 0.01090 -0.00967 1.43731 Item Value Threshold Converged? Maximum Force 0.011282 0.000450 NO RMS Force 0.003885 0.000300 NO Maximum Displacement 0.329748 0.001800 NO RMS Displacement 0.064427 0.001200 NO Predicted change in Energy=-1.982371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.766311 -1.164519 7.401794 2 1 0 -6.687065 -2.021473 8.045363 3 6 0 -6.881539 -1.350718 6.050796 4 6 0 -6.421936 0.087530 7.905924 5 1 0 -6.651455 0.975629 7.355405 6 1 0 -6.280541 0.228008 8.960964 7 1 0 -7.022974 -0.495612 5.418028 8 1 0 -7.026228 -2.304183 5.584793 9 6 0 -4.479340 -0.144540 5.915721 10 1 0 -4.761610 0.576073 5.169105 11 6 0 -4.335839 0.271223 7.231801 12 6 0 -4.661250 -1.466142 5.608817 13 1 0 -4.377660 -2.219227 6.319470 14 1 0 -4.880222 -1.818408 4.621000 15 1 0 -3.937705 -0.404764 7.961853 16 1 0 -4.287233 1.314877 7.469146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074631 0.000000 3 C 1.368628 2.113298 0.000000 4 C 1.392970 2.130171 2.391922 0.000000 5 H 2.143729 3.075699 2.677094 1.069799 0.000000 6 H 2.146186 2.462468 3.364915 1.073703 1.809512 7 H 2.109180 3.056791 1.073129 2.625057 2.460896 8 H 2.160528 2.499872 1.071069 3.387197 3.746023 9 C 2.911873 3.596151 2.691407 2.790778 2.836468 10 H 3.468917 4.327526 2.997333 3.238138 2.917374 11 C 2.827976 3.383283 3.241305 2.199997 2.423539 12 C 2.781551 3.216998 2.266794 3.284907 3.601907 13 H 2.826568 2.889838 2.663814 3.466558 4.055910 14 H 3.423115 3.877136 2.503662 4.098805 4.291955 15 H 2.981930 3.190565 3.634987 2.533158 3.104465 16 H 3.506817 4.149994 3.980896 2.500823 2.391144 6 7 8 9 10 6 H 0.000000 7 H 3.691508 0.000000 8 H 4.285624 1.816246 0.000000 9 C 3.557615 2.615535 3.355624 0.000000 10 H 4.099573 2.514804 3.687434 1.075358 0.000000 11 C 2.602641 3.331442 4.072290 1.387630 2.128128 12 C 4.090127 2.560482 2.509186 1.368909 2.091425 13 H 4.072764 3.283463 2.749887 2.116053 3.047042 14 H 4.998400 2.641293 2.402128 2.153797 2.459274 15 H 2.624406 3.999773 4.335571 2.132543 3.072507 16 H 2.716631 3.869009 4.914313 2.140078 2.461920 11 12 13 14 15 11 C 0.000000 12 C 2.399668 0.000000 13 H 2.652629 1.073587 0.000000 14 H 3.388096 1.071365 1.816047 0.000000 15 H 1.071656 2.680824 2.486616 3.748069 0.000000 16 H 1.071405 3.366716 3.717502 4.275634 1.822662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429943 -0.176025 -0.327359 2 1 0 1.762128 -0.300073 -1.341803 3 6 0 0.942129 -1.258113 0.354012 4 6 0 1.194570 1.111604 0.149061 5 1 0 1.033134 1.282589 1.192695 6 1 0 1.530823 1.966307 -0.407046 7 1 0 0.669919 -1.143689 1.385717 8 1 0 0.980445 -2.265130 -0.008806 9 6 0 -1.392010 0.081792 0.342803 10 1 0 -1.574472 -0.009326 1.398644 11 6 0 -0.974418 1.303864 -0.164812 12 6 0 -1.201436 -1.077004 -0.360608 13 1 0 -1.032299 -1.032367 -1.419848 14 1 0 -1.411608 -2.049915 0.035744 15 1 0 -0.907361 1.443470 -1.225217 16 1 0 -1.043381 2.191425 0.431333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808335 3.6825529 2.3753271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5759280779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991456 0.003853 0.015087 -0.129508 Ang= 14.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724508. 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) = -231.605995530 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003222962 0.002915073 -0.002783532 2 1 -0.001026359 0.000061499 0.000363819 3 6 0.013848040 -0.004967003 0.001335117 4 6 0.023443114 -0.001201484 -0.004841951 5 1 -0.007464567 0.000464385 0.000203963 6 1 -0.001878554 0.000098960 0.000394900 7 1 -0.002664171 -0.002311010 -0.001057060 8 1 -0.008906789 -0.001751493 0.004450497 9 6 0.003556035 -0.004914071 -0.003635163 10 1 0.004901600 0.002623487 0.000211374 11 6 -0.025255470 -0.000706273 0.008184356 12 6 -0.011834194 0.005858793 0.001403190 13 1 -0.001208876 -0.000849185 -0.000651292 14 1 0.007223246 0.002926538 -0.003301670 15 1 0.003140677 0.000781179 0.000199887 16 1 0.007349229 0.000970605 -0.000476435 ------------------------------------------------------------------- Cartesian Forces: Max 0.025255470 RMS 0.006612035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011790625 RMS 0.001881533 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.26D-02 DEPred=-1.98D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-01 DXNew= 8.4853D-01 2.8699D+00 Trust test= 1.14D+00 RLast= 9.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00878 0.01607 0.02129 0.02398 0.02706 Eigenvalues --- 0.03154 0.03563 0.03789 0.04350 0.04399 Eigenvalues --- 0.04480 0.04763 0.05385 0.05697 0.07029 Eigenvalues --- 0.07178 0.07524 0.07604 0.08072 0.08239 Eigenvalues --- 0.08297 0.10432 0.11767 0.13111 0.15221 Eigenvalues --- 0.16452 0.32917 0.33218 0.34175 0.35003 Eigenvalues --- 0.35460 0.37038 0.37214 0.37230 0.37233 Eigenvalues --- 0.37235 0.39409 0.40200 0.44338 0.48125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.29381137D-03 EMin= 8.77714520D-03 Quartic linear search produced a step of 0.35103. Iteration 1 RMS(Cart)= 0.03440665 RMS(Int)= 0.00223285 Iteration 2 RMS(Cart)= 0.00096043 RMS(Int)= 0.00181163 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00181163 Iteration 1 RMS(Cart)= 0.00007151 RMS(Int)= 0.00009637 Iteration 2 RMS(Cart)= 0.00003827 RMS(Int)= 0.00010768 Iteration 3 RMS(Cart)= 0.00002058 RMS(Int)= 0.00012141 Iteration 4 RMS(Cart)= 0.00001108 RMS(Int)= 0.00013033 Iteration 5 RMS(Cart)= 0.00000597 RMS(Int)= 0.00013548 Iteration 6 RMS(Cart)= 0.00000322 RMS(Int)= 0.00013834 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00013990 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00014075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00009 0.00179 -0.00036 0.00144 2.03220 R2 2.58633 -0.00185 -0.00251 -0.00422 -0.00677 2.57956 R3 2.63233 0.00057 0.00756 -0.00470 0.00314 2.63547 R4 2.02792 0.00021 -0.00098 0.00226 0.00036 2.02828 R5 2.02403 -0.00053 0.00197 -0.00232 0.00025 2.02428 R6 4.28362 -0.00577 0.00000 0.00000 0.00000 4.28362 R7 2.02163 0.00158 -0.00103 0.00599 0.00471 2.02634 R8 2.02900 0.00015 0.00168 -0.00013 0.00155 2.03055 R9 4.15739 -0.01179 0.00000 0.00000 0.00000 4.15739 R10 4.51861 0.00043 0.05788 0.10804 0.16683 4.68543 R11 4.75229 0.00218 0.09313 0.10437 0.19619 4.94848 R12 4.53936 0.00403 0.07703 0.14048 0.21610 4.75546 R13 2.03213 -0.00031 0.00529 -0.00451 0.00150 2.03363 R14 2.62224 0.00305 0.00506 0.00402 0.00905 2.63130 R15 2.58686 -0.00279 -0.00049 -0.00738 -0.00693 2.57993 R16 2.02514 0.00081 0.00132 0.00229 0.00361 2.02874 R17 2.02466 0.00065 0.00216 0.00025 0.00229 2.02695 R18 2.02879 -0.00015 0.00233 -0.00158 0.00075 2.02953 R19 2.02459 -0.00009 0.00175 -0.00094 0.00091 2.02550 A1 2.08160 -0.00048 -0.00337 -0.00262 -0.00569 2.07591 A2 2.07350 -0.00062 -0.00712 -0.00322 -0.00984 2.06366 A3 2.09480 0.00116 0.00146 0.01525 0.01257 2.10736 A4 2.07686 -0.00058 -0.00479 0.01101 0.00590 2.08277 A5 2.16755 0.00022 0.01525 -0.01741 -0.00740 2.16015 A6 1.68799 -0.00053 0.03994 -0.00554 0.03250 1.72049 A7 2.02083 0.00005 -0.01603 0.00259 -0.01274 2.00808 A8 1.62552 -0.00050 -0.02555 -0.00791 -0.03295 1.59257 A9 1.57295 0.00255 0.02493 0.03177 0.05672 1.62968 A10 2.10237 -0.00129 -0.00198 -0.00157 -0.00796 2.09441 A11 2.10108 -0.00006 0.00235 -0.00936 -0.01289 2.08818 A12 1.77070 0.00064 0.03930 -0.01480 0.02303 1.79373 A13 2.01008 0.00000 -0.02164 0.00449 -0.02133 1.98876 A14 1.54723 0.00261 0.00961 0.02649 0.03616 1.58339 A15 1.73686 0.00018 0.02749 0.00731 0.03530 1.77215 A16 1.45169 -0.00298 -0.00633 -0.02468 -0.03151 1.42018 A17 1.85399 -0.00022 0.01303 -0.01476 -0.00406 1.84992 A18 1.44432 -0.00247 -0.01962 -0.04444 -0.06310 1.38122 A19 2.07700 -0.00059 -0.00881 -0.00584 -0.01510 2.06190 A20 2.04476 0.00072 -0.00826 0.00617 -0.00149 2.04327 A21 2.11256 -0.00010 0.00312 0.00965 0.00649 2.11904 A22 1.45226 -0.00256 -0.01043 -0.02954 -0.03948 1.41278 A23 1.73913 0.00102 0.02858 -0.00582 0.02171 1.76084 A24 1.66179 -0.00035 0.02441 0.01092 0.03583 1.69762 A25 1.62730 0.00311 0.02158 0.02936 0.05156 1.67886 A26 2.08924 0.00017 -0.00490 0.00528 -0.00530 2.08395 A27 2.10210 -0.00080 0.00207 -0.01581 -0.01837 2.08373 A28 2.03385 -0.00074 -0.01532 -0.00168 -0.02211 2.01174 A29 1.60809 0.00143 0.04249 0.00810 0.05038 1.65847 A30 1.73694 -0.00221 -0.01610 -0.02065 -0.03735 1.69959 A31 1.56712 0.00217 0.01743 0.02252 0.04010 1.60722 A32 2.08716 -0.00022 0.00034 0.00724 0.00647 2.09363 A33 2.15473 -0.00007 0.01020 -0.01508 -0.00925 2.14548 A34 2.01936 -0.00005 -0.01727 0.00510 -0.01180 2.00756 A35 1.44965 -0.00228 -0.01217 -0.03630 -0.04834 1.40131 A36 1.37597 -0.00290 -0.01822 -0.02362 -0.04217 1.33380 D1 3.07450 -0.00050 -0.01653 -0.02063 -0.03698 3.03752 D2 0.14419 0.00131 0.03300 0.00106 0.03528 0.17946 D3 -1.50932 -0.00149 -0.02371 -0.03088 -0.05531 -1.56463 D4 -0.34461 -0.00034 -0.06772 0.01721 -0.05048 -0.39509 D5 3.00827 0.00147 -0.01819 0.03890 0.02177 3.03004 D6 1.35476 -0.00133 -0.07490 0.00696 -0.06881 1.28595 D7 -2.95167 0.00278 0.04684 0.03148 0.07754 -2.87414 D8 -0.22118 -0.00102 -0.04618 0.01438 -0.03130 -0.25247 D9 1.66934 -0.00038 0.01232 0.00942 0.02259 1.69193 D10 0.46616 0.00260 0.09752 -0.00626 0.09032 0.55648 D11 -3.08653 -0.00120 0.00450 -0.02336 -0.01851 -3.10504 D12 -1.19602 -0.00056 0.06299 -0.02832 0.03538 -1.16064 D13 1.36523 -0.00109 0.02463 -0.03331 -0.00884 1.35639 D14 -1.97022 -0.00272 -0.01960 -0.05573 -0.07460 -2.04482 D15 -0.37056 -0.00012 -0.00612 -0.02403 -0.02824 -0.39880 D16 -2.03070 -0.00123 -0.05692 -0.02529 -0.08219 -2.11289 D17 1.31604 0.00060 -0.00921 -0.00525 -0.01476 1.30128 D18 -0.31659 -0.00009 0.00694 -0.01193 -0.00459 -0.32117 D19 -1.19071 0.00144 0.01771 0.03214 0.05539 -1.13532 D20 0.91204 0.00121 0.02554 0.03838 0.06658 0.97862 D21 2.93745 0.00139 0.01033 0.04612 0.05818 2.99562 D22 0.89824 0.00070 0.01533 0.04128 0.05950 0.95774 D23 3.00099 0.00046 0.02316 0.04752 0.07069 3.07168 D24 -1.25680 0.00065 0.00796 0.05525 0.06229 -1.19450 D25 2.91992 0.00089 0.00112 0.04561 0.04824 2.96816 D26 -1.26052 0.00066 0.00895 0.05185 0.05943 -1.20108 D27 0.76489 0.00084 -0.00626 0.05958 0.05103 0.81592 D28 -2.12360 -0.00249 -0.04662 0.00839 -0.03577 -2.15937 D29 1.40876 0.00111 0.03992 0.02768 0.06554 1.47431 D30 -0.33450 -0.00033 0.00472 0.00680 0.01163 -0.32287 D31 0.80257 -0.00019 -0.00918 0.01638 0.00556 0.80813 D32 -1.31535 -0.00049 -0.01275 0.00936 -0.00415 -1.31950 D33 2.92533 -0.00011 -0.00046 0.00600 0.00460 2.92993 D34 -1.30639 0.00049 -0.01027 0.01350 0.00202 -1.30436 D35 2.85888 0.00020 -0.01383 0.00648 -0.00769 2.85119 D36 0.81637 0.00057 -0.00155 0.00312 0.00106 0.81743 D37 2.96439 0.00003 0.00976 0.00393 0.01363 2.97802 D38 0.84647 -0.00027 0.00619 -0.00309 0.00392 0.85039 D39 -1.19604 0.00010 0.01847 -0.00645 0.01267 -1.18337 D40 0.75725 -0.00149 -0.01061 -0.01361 -0.02380 0.73346 D41 -0.13378 0.00022 0.01554 0.03089 0.04710 -0.08668 D42 0.72557 -0.00068 -0.01798 0.03656 0.01695 0.74252 D43 -1.78444 -0.00004 0.02794 -0.03281 -0.00512 -1.78956 D44 1.03014 0.00004 -0.03630 0.00136 -0.03468 0.99545 D45 1.49948 0.00178 -0.00757 0.02538 0.01882 1.51830 D46 -3.00842 0.00204 0.03739 0.03629 0.07347 -2.93495 D47 -0.23840 -0.00234 -0.05050 -0.00167 -0.05069 -0.28909 D48 -1.30202 0.00154 0.06024 -0.00933 0.05151 -1.25051 D49 0.47327 0.00180 0.10520 0.00159 0.10616 0.57943 D50 -3.03990 -0.00258 0.01730 -0.03637 -0.01800 -3.05790 D51 -1.37513 -0.00251 0.00198 -0.04043 -0.03882 -1.41395 D52 3.12416 -0.00074 -0.00389 -0.02239 -0.02654 3.09762 D53 0.21592 0.00104 0.04953 -0.00882 0.04158 0.25750 D54 1.43240 -0.00252 -0.06469 -0.00861 -0.07375 1.35865 D55 -0.35150 -0.00075 -0.07056 0.00943 -0.06147 -0.41297 D56 3.02345 0.00103 -0.01714 0.02300 0.00665 3.03010 D57 -0.33863 -0.00065 0.00414 0.00448 0.00816 -0.33047 D58 1.46206 0.00231 0.05058 0.01265 0.06120 1.52326 D59 -2.03976 -0.00175 -0.03396 -0.02259 -0.05459 -2.09435 D60 -0.31628 0.00000 0.00701 -0.01124 -0.00313 -0.31941 D61 -1.92935 -0.00315 -0.05418 -0.03548 -0.08919 -2.01855 D62 1.43731 -0.00141 -0.00339 -0.02278 -0.02639 1.41092 Item Value Threshold Converged? Maximum Force 0.005867 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.129545 0.001800 NO RMS Displacement 0.034757 0.001200 NO Predicted change in Energy=-2.889577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.791974 -1.164311 7.411883 2 1 0 -6.741681 -2.008051 8.076745 3 6 0 -6.881954 -1.386673 6.068082 4 6 0 -6.421367 0.086782 7.904233 5 1 0 -6.685914 0.975041 7.364959 6 1 0 -6.323281 0.233024 8.964228 7 1 0 -7.029404 -0.554725 5.406162 8 1 0 -7.064900 -2.349093 5.634777 9 6 0 -4.441635 -0.135746 5.912425 10 1 0 -4.693057 0.604742 5.173122 11 6 0 -4.332418 0.271825 7.239374 12 6 0 -4.667802 -1.441840 5.585547 13 1 0 -4.396269 -2.221371 6.272598 14 1 0 -4.854753 -1.767198 4.581531 15 1 0 -3.900491 -0.394771 7.961614 16 1 0 -4.232008 1.316118 7.462699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075392 0.000000 3 C 1.365044 2.107253 0.000000 4 C 1.394630 2.126190 2.398888 0.000000 5 H 2.142494 3.067342 2.701485 1.072291 0.000000 6 H 2.140559 2.446447 3.364996 1.074521 1.799931 7 H 2.109712 3.054006 1.073320 2.649830 2.508995 8 H 2.153208 2.486763 1.071202 3.390878 3.766568 9 C 2.971601 3.671515 2.746672 2.817119 2.894908 10 H 3.542182 4.410734 3.091595 3.273271 2.985423 11 C 2.853361 3.421049 3.259245 2.199997 2.459518 12 C 2.815073 3.290538 2.266794 3.284506 3.616684 13 H 2.855652 2.966717 2.630053 3.477186 4.080782 14 H 3.482411 3.979325 2.542474 4.114835 4.315147 15 H 3.042215 3.269295 3.668577 2.567100 3.160849 16 H 3.564904 4.210180 4.033888 2.549415 2.479424 6 7 8 9 10 6 H 0.000000 7 H 3.712006 0.000000 8 H 4.278150 1.809222 0.000000 9 C 3.604176 2.669905 3.443474 0.000000 10 H 4.143463 2.618623 3.816269 1.076152 0.000000 11 C 2.634419 3.364162 4.112227 1.392422 2.123745 12 C 4.118406 2.529094 2.563516 1.365241 2.087877 13 H 4.120959 3.234474 2.746765 2.116983 3.046941 14 H 5.036416 2.622825 2.516481 2.145595 2.449944 15 H 2.696159 4.043020 4.387144 2.135207 3.066411 16 H 2.793046 3.943960 4.979995 2.134292 2.441472 11 12 13 14 15 11 C 0.000000 12 C 2.405052 0.000000 13 H 2.674839 1.073983 0.000000 14 H 3.390366 1.071847 1.810024 0.000000 15 H 1.073565 2.707548 2.536738 3.770826 0.000000 16 H 1.072615 3.364513 3.735928 4.265651 1.812722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467622 -0.105680 -0.306712 2 1 0 1.848372 -0.195244 -1.308449 3 6 0 1.012048 -1.224308 0.329265 4 6 0 1.137654 1.165484 0.162600 5 1 0 0.993381 1.328630 1.212541 6 1 0 1.477825 2.033888 -0.371023 7 1 0 0.720886 -1.161137 1.360405 8 1 0 1.151833 -2.219155 -0.042508 9 6 0 -1.433661 0.025756 0.322329 10 1 0 -1.650022 -0.049470 1.373820 11 6 0 -1.033534 1.261642 -0.178990 12 6 0 -1.152259 -1.135162 -0.338703 13 1 0 -0.969481 -1.118981 -1.396895 14 1 0 -1.359443 -2.103760 0.070868 15 1 0 -0.997307 1.412824 -1.241239 16 1 0 -1.203270 2.146014 0.403745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853731 3.6054740 2.3258276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5223920808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.000179 0.003986 -0.023604 Ang= -2.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724437. 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) = -231.610127520 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004539669 -0.001414651 -0.001524660 2 1 -0.000419661 -0.000082287 -0.000004417 3 6 0.007756059 -0.000451766 -0.003960867 4 6 0.020839548 0.005520031 -0.004761517 5 1 -0.003488922 -0.000677846 -0.001017342 6 1 0.000655199 -0.000499689 0.000159150 7 1 -0.001737918 -0.001494035 -0.000235900 8 1 -0.005415434 -0.002149010 0.003984663 9 6 -0.007306492 -0.001767208 -0.001849073 10 1 0.004680706 0.001846059 -0.000133147 11 6 -0.020244264 -0.000916066 0.009927875 12 6 -0.005650511 -0.001261753 0.001320365 13 1 -0.001537300 0.000057728 0.000081575 14 1 0.004461483 0.002775014 -0.002621733 15 1 -0.000852897 -0.000185246 0.000348904 16 1 0.003720735 0.000700726 0.000286124 ------------------------------------------------------------------- Cartesian Forces: Max 0.020839548 RMS 0.005283638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016365723 RMS 0.002143106 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.13D-03 DEPred=-2.89D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4270D+00 1.5947D+00 Trust test= 1.43D+00 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01304 0.01855 0.02139 0.02656 Eigenvalues --- 0.03171 0.03632 0.03826 0.04360 0.04518 Eigenvalues --- 0.04645 0.04985 0.05611 0.05803 0.07021 Eigenvalues --- 0.07065 0.07447 0.07549 0.08120 0.08180 Eigenvalues --- 0.08306 0.10382 0.11755 0.13166 0.15141 Eigenvalues --- 0.16285 0.33118 0.33468 0.34282 0.34875 Eigenvalues --- 0.35298 0.37116 0.37217 0.37229 0.37231 Eigenvalues --- 0.37245 0.39451 0.40257 0.44347 0.48372 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97673774D-03 EMin= 7.45185989D-03 Quartic linear search produced a step of 0.59541. Iteration 1 RMS(Cart)= 0.03479891 RMS(Int)= 0.00249895 Iteration 2 RMS(Cart)= 0.00163972 RMS(Int)= 0.00108611 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00108611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108611 Iteration 1 RMS(Cart)= 0.00010798 RMS(Int)= 0.00011851 Iteration 2 RMS(Cart)= 0.00004863 RMS(Int)= 0.00013219 Iteration 3 RMS(Cart)= 0.00002427 RMS(Int)= 0.00014782 Iteration 4 RMS(Cart)= 0.00001264 RMS(Int)= 0.00015759 Iteration 5 RMS(Cart)= 0.00000668 RMS(Int)= 0.00016310 Iteration 6 RMS(Cart)= 0.00000355 RMS(Int)= 0.00016610 Iteration 7 RMS(Cart)= 0.00000188 RMS(Int)= 0.00016772 Iteration 8 RMS(Cart)= 0.00000100 RMS(Int)= 0.00016858 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00016904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03220 0.00004 0.00086 0.00015 0.00100 2.03320 R2 2.57956 0.00017 -0.00403 0.00288 -0.00108 2.57848 R3 2.63547 0.00303 0.00187 0.00561 0.00785 2.64332 R4 2.02828 -0.00027 0.00022 -0.00036 -0.00052 2.02776 R5 2.02428 0.00037 0.00015 0.00241 0.00312 2.02740 R6 4.28362 -0.00676 0.00000 0.00000 -0.00001 4.28361 R7 2.02634 0.00086 0.00280 0.00030 0.00285 2.02918 R8 2.03055 0.00015 0.00092 0.00047 0.00139 2.03194 R9 4.15739 -0.01637 0.00000 0.00000 0.00001 4.15740 R10 4.68543 -0.00263 0.09933 0.06166 0.16148 4.84692 R11 4.94848 0.00090 0.11681 0.09912 0.21527 5.16375 R12 4.75546 0.00196 0.12867 0.09962 0.23006 4.98552 R13 2.03363 -0.00005 0.00089 -0.00104 0.00018 2.03381 R14 2.63130 0.00392 0.00539 0.00612 0.01142 2.64272 R15 2.57993 -0.00020 -0.00413 0.00224 -0.00099 2.57894 R16 2.02874 0.00001 0.00215 -0.00092 0.00123 2.02997 R17 2.02695 0.00116 0.00136 0.00256 0.00387 2.03082 R18 2.02953 -0.00038 0.00045 -0.00154 -0.00110 2.02844 R19 2.02550 0.00060 0.00054 0.00147 0.00230 2.02780 A1 2.07591 -0.00065 -0.00339 -0.00633 -0.00970 2.06621 A2 2.06366 -0.00026 -0.00586 -0.00247 -0.00859 2.05506 A3 2.10736 0.00124 0.00748 0.01482 0.02217 2.12953 A4 2.08277 -0.00055 0.00352 0.00556 0.00969 2.09245 A5 2.16015 -0.00021 -0.00441 -0.01450 -0.02152 2.13863 A6 1.72049 -0.00219 0.01935 -0.00638 0.01167 1.73216 A7 2.00808 0.00063 -0.00759 0.00674 -0.00068 2.00740 A8 1.59257 0.00114 -0.01962 -0.00299 -0.02341 1.56916 A9 1.62968 0.00174 0.03377 0.01842 0.05346 1.68313 A10 2.09441 -0.00172 -0.00474 0.00012 -0.00523 2.08918 A11 2.08818 0.00022 -0.00768 -0.00075 -0.00958 2.07860 A12 1.79373 -0.00034 0.01371 -0.01806 -0.00498 1.78875 A13 1.98876 0.00061 -0.01270 0.01023 -0.00420 1.98455 A14 1.58339 0.00348 0.02153 0.01354 0.03512 1.61851 A15 1.77215 -0.00123 0.02102 -0.01268 0.00881 1.78097 A16 1.42018 -0.00378 -0.01876 -0.01909 -0.03794 1.38225 A17 1.84992 -0.00111 -0.00242 -0.01785 -0.02177 1.82816 A18 1.38122 -0.00200 -0.03757 -0.03196 -0.06965 1.31157 A19 2.06190 -0.00053 -0.00899 -0.00098 -0.01104 2.05086 A20 2.04327 0.00081 -0.00089 0.00262 0.00324 2.04651 A21 2.11904 0.00030 0.00386 0.01219 0.01479 2.13383 A22 1.41278 -0.00246 -0.02351 -0.02822 -0.05209 1.36068 A23 1.76084 0.00081 0.01292 -0.01249 -0.00033 1.76051 A24 1.69762 -0.00159 0.02134 -0.01457 0.00711 1.70473 A25 1.67886 0.00273 0.03070 0.01015 0.04144 1.72030 A26 2.08395 0.00026 -0.00315 0.00395 -0.00030 2.08364 A27 2.08373 -0.00081 -0.01094 0.00193 -0.01072 2.07301 A28 2.01174 -0.00039 -0.01317 0.00239 -0.01289 1.99885 A29 1.65847 -0.00012 0.03000 0.00220 0.03154 1.69001 A30 1.69959 -0.00155 -0.02224 -0.01834 -0.04138 1.65821 A31 1.60722 0.00211 0.02388 0.01535 0.03978 1.64700 A32 2.09363 -0.00024 0.00385 0.00264 0.00672 2.10035 A33 2.14548 -0.00044 -0.00551 -0.00945 -0.01735 2.12813 A34 2.00756 0.00055 -0.00702 0.00681 0.00072 2.00828 A35 1.40131 -0.00245 -0.02878 -0.02914 -0.05803 1.34328 A36 1.33380 -0.00296 -0.02511 -0.01595 -0.04142 1.29238 D1 3.03752 -0.00015 -0.02202 -0.00852 -0.02961 3.00791 D2 0.17946 0.00032 0.02100 -0.00024 0.01951 0.19897 D3 -1.56463 -0.00022 -0.03293 -0.01453 -0.04808 -1.61271 D4 -0.39509 0.00110 -0.03005 0.01457 -0.01547 -0.41055 D5 3.03004 0.00158 0.01296 0.02284 0.03366 3.06370 D6 1.28595 0.00104 -0.04097 0.00855 -0.03393 1.25202 D7 -2.87414 0.00198 0.04617 -0.00662 0.03877 -2.83537 D8 -0.25247 0.00024 -0.01863 0.01702 -0.00153 -0.25400 D9 1.69193 -0.00143 0.01345 -0.01172 0.00149 1.69342 D10 0.55648 0.00080 0.05378 -0.02889 0.02493 0.58141 D11 -3.10504 -0.00094 -0.01102 -0.00525 -0.01537 -3.12041 D12 -1.16064 -0.00261 0.02106 -0.03399 -0.01235 -1.17299 D13 1.35639 -0.00223 -0.00526 -0.02941 -0.03407 1.32232 D14 -2.04482 -0.00278 -0.04442 -0.04036 -0.08314 -2.12796 D15 -0.39880 -0.00029 -0.01681 -0.02103 -0.03511 -0.43391 D16 -2.11289 0.00100 -0.04893 -0.01467 -0.06006 -2.17294 D17 1.30128 0.00162 -0.00879 -0.00672 -0.01488 1.28640 D18 -0.32117 -0.00051 -0.00273 -0.01266 -0.01407 -0.33524 D19 -1.13532 0.00102 0.03298 0.03681 0.07198 -1.06334 D20 0.97862 0.00047 0.03964 0.03664 0.07709 1.05571 D21 2.99562 0.00121 0.03464 0.04414 0.07894 3.07456 D22 0.95774 0.00043 0.03543 0.04120 0.07865 1.03638 D23 3.07168 -0.00012 0.04209 0.04103 0.08376 -3.12775 D24 -1.19450 0.00062 0.03709 0.04852 0.08561 -1.10890 D25 2.96816 0.00124 0.02872 0.04868 0.07838 3.04654 D26 -1.20108 0.00068 0.03539 0.04851 0.08350 -1.11759 D27 0.81592 0.00142 0.03038 0.05601 0.08534 0.90126 D28 -2.15937 -0.00219 -0.02130 0.00820 -0.01210 -2.17147 D29 1.47431 -0.00049 0.03903 -0.01127 0.02765 1.50196 D30 -0.32287 -0.00079 0.00693 -0.00471 0.00230 -0.32057 D31 0.80813 -0.00002 0.00331 0.02493 0.02848 0.83661 D32 -1.31950 -0.00003 -0.00247 0.02860 0.02670 -1.29280 D33 2.92993 0.00013 0.00274 0.02685 0.02975 2.95968 D34 -1.30436 0.00087 0.00120 0.02385 0.02493 -1.27944 D35 2.85119 0.00086 -0.00458 0.02752 0.02314 2.87433 D36 0.81743 0.00102 0.00063 0.02577 0.02620 0.84362 D37 2.97802 -0.00043 0.00812 0.01159 0.01955 2.99757 D38 0.85039 -0.00043 0.00233 0.01526 0.01777 0.86816 D39 -1.18337 -0.00027 0.00755 0.01352 0.02082 -1.16255 D40 0.73346 -0.00132 -0.01417 0.01486 0.00094 0.73439 D41 -0.08668 -0.00062 0.02804 0.02338 0.05127 -0.03541 D42 0.74252 -0.00002 0.01009 0.03782 0.04538 0.78789 D43 -1.78956 -0.00084 -0.00305 -0.03686 -0.03939 -1.82895 D44 0.99545 0.00093 -0.02065 0.00586 -0.01545 0.98000 D45 1.51830 0.00195 0.01121 0.01979 0.03071 1.54902 D46 -2.93495 0.00064 0.04374 -0.00423 0.03894 -2.89601 D47 -0.28909 -0.00155 -0.03018 0.01483 -0.01491 -0.30400 D48 -1.25051 -0.00001 0.03067 -0.02268 0.00832 -1.24218 D49 0.57943 -0.00131 0.06321 -0.04669 0.01654 0.59597 D50 -3.05790 -0.00350 -0.01072 -0.02763 -0.03730 -3.09520 D51 -1.41395 -0.00267 -0.02311 -0.04165 -0.06497 -1.47891 D52 3.09762 -0.00073 -0.01580 -0.02202 -0.03699 3.06062 D53 0.25750 -0.00029 0.02476 -0.02321 0.00014 0.25764 D54 1.35865 -0.00101 -0.04391 -0.00038 -0.04554 1.31311 D55 -0.41297 0.00093 -0.03660 0.01925 -0.01757 -0.43054 D56 3.03010 0.00137 0.00396 0.01806 0.01956 3.04966 D57 -0.33047 -0.00090 0.00486 -0.00509 -0.00045 -0.33092 D58 1.52326 0.00152 0.03644 -0.01303 0.02162 1.54488 D59 -2.09435 -0.00040 -0.03250 0.00571 -0.02628 -2.12062 D60 -0.31941 -0.00047 -0.00186 -0.01218 -0.01185 -0.33126 D61 -2.01855 -0.00166 -0.05311 -0.02378 -0.07277 -2.09132 D62 1.41092 -0.00112 -0.01571 -0.02442 -0.03862 1.37229 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.133678 0.001800 NO RMS Displacement 0.035867 0.001200 NO Predicted change in Energy=-1.647984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.791749 -1.158331 7.415605 2 1 0 -6.751411 -1.986326 8.101467 3 6 0 -6.882618 -1.425653 6.080664 4 6 0 -6.426451 0.103580 7.895960 5 1 0 -6.714032 0.983628 7.352035 6 1 0 -6.350360 0.257047 8.957483 7 1 0 -7.048061 -0.625464 5.385141 8 1 0 -7.093549 -2.406962 5.701778 9 6 0 -4.427845 -0.127742 5.919052 10 1 0 -4.632388 0.636702 5.189607 11 6 0 -4.327585 0.266518 7.257041 12 6 0 -4.677132 -1.419753 5.557099 13 1 0 -4.421922 -2.226692 6.217334 14 1 0 -4.835290 -1.702130 4.534007 15 1 0 -3.905767 -0.411062 7.975991 16 1 0 -4.172748 1.306394 7.479715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075922 0.000000 3 C 1.364472 2.101241 0.000000 4 C 1.398786 2.124979 2.417010 0.000000 5 H 2.144311 3.063277 2.729366 1.073798 0.000000 6 H 2.139044 2.434404 3.375035 1.075255 1.799344 7 H 2.114811 3.052600 1.073045 2.687399 2.563089 8 H 2.141814 2.460183 1.072853 3.400335 3.789919 9 C 2.981581 3.690017 2.781474 2.820656 2.918088 10 H 3.583301 4.455273 3.179752 3.290475 3.021538 11 C 2.850867 3.415156 3.282605 2.200002 2.493672 12 C 2.827364 3.331283 2.266787 3.294075 3.625879 13 H 2.862399 3.005703 2.591402 3.502297 4.104566 14 H 3.525203 4.059441 2.580725 4.134623 4.322529 15 H 3.033370 3.254979 3.671961 2.573929 3.197003 16 H 3.596963 4.228247 4.094486 2.588281 2.564878 6 7 8 9 10 6 H 0.000000 7 H 3.745295 0.000000 8 H 4.271872 1.809989 0.000000 9 C 3.616101 2.719986 3.513976 0.000000 10 H 4.158419 2.732540 3.947597 1.076245 0.000000 11 C 2.642577 3.420619 4.149325 1.398466 2.122315 12 C 4.144147 2.506346 2.614304 1.364714 2.089512 13 H 4.170881 3.186390 2.726883 2.120046 3.049515 14 H 5.069611 2.603843 2.638222 2.136132 2.437441 15 H 2.717670 4.078294 4.395182 2.140989 3.064266 16 H 2.833182 4.048054 5.047886 2.134828 2.429886 11 12 13 14 15 11 C 0.000000 12 C 2.419813 0.000000 13 H 2.702958 1.073402 0.000000 14 H 3.398272 1.073065 1.810975 0.000000 15 H 1.074213 2.731941 2.579884 3.791850 0.000000 16 H 1.074663 3.373830 3.760104 4.262320 1.807546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472260 -0.059372 -0.296489 2 1 0 1.875530 -0.114421 -1.292457 3 6 0 1.057107 -1.214213 0.299980 4 6 0 1.102427 1.199762 0.187669 5 1 0 0.967922 1.345517 1.242991 6 1 0 1.440416 2.079163 -0.330588 7 1 0 0.766768 -1.208081 1.332981 8 1 0 1.277280 -2.183556 -0.103643 9 6 0 -1.446383 -0.002175 0.310203 10 1 0 -1.708929 -0.051662 1.352760 11 6 0 -1.062593 1.241710 -0.200835 12 6 0 -1.125737 -1.174818 -0.309909 13 1 0 -0.928639 -1.194070 -1.364885 14 1 0 -1.350163 -2.128356 0.128118 15 1 0 -1.014722 1.382431 -1.264715 16 1 0 -1.307953 2.127673 0.355733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529891 3.5823475 2.2956858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7623102023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000255 0.001879 -0.013419 Ang= -1.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. 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) = -231.612357925 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005206149 -0.001643083 0.000470146 2 1 0.000242759 -0.000066716 0.000006065 3 6 0.003701388 0.002287979 -0.003830589 4 6 0.020459573 0.004523419 -0.006974638 5 1 -0.000955016 -0.001140713 -0.001269085 6 1 0.001330921 -0.000537177 -0.000292825 7 1 -0.001565115 -0.000925333 0.000300240 8 1 -0.002059945 -0.001004391 0.002771404 9 6 -0.007828620 0.000290128 0.000584578 10 1 0.003438712 0.001124603 -0.000326201 11 6 -0.019912383 -0.001912579 0.007074980 12 6 -0.002233066 -0.002021477 0.001832957 13 1 -0.000971007 0.000270050 0.000263597 14 1 0.002365314 0.001869495 -0.001132948 15 1 -0.002140464 -0.000828736 0.000103809 16 1 0.000920801 -0.000285466 0.000418510 ------------------------------------------------------------------- Cartesian Forces: Max 0.020459573 RMS 0.004850035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017602951 RMS 0.002151758 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.23D-03 DEPred=-1.65D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 2.4000D+00 1.5510D+00 Trust test= 1.35D+00 RLast= 5.17D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00502 0.01340 0.01779 0.02135 0.02678 Eigenvalues --- 0.03126 0.03679 0.03833 0.04300 0.04596 Eigenvalues --- 0.04759 0.05032 0.05379 0.05697 0.06730 Eigenvalues --- 0.07003 0.07412 0.07475 0.08006 0.08239 Eigenvalues --- 0.08312 0.10495 0.11906 0.13140 0.15228 Eigenvalues --- 0.16286 0.33245 0.33654 0.34238 0.34637 Eigenvalues --- 0.35018 0.37179 0.37226 0.37229 0.37238 Eigenvalues --- 0.37244 0.39388 0.40398 0.44376 0.48920 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.53485725D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70094 -0.70094 Iteration 1 RMS(Cart)= 0.03921665 RMS(Int)= 0.00282769 Iteration 2 RMS(Cart)= 0.00215249 RMS(Int)= 0.00112407 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00112407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112407 Iteration 1 RMS(Cart)= 0.00013725 RMS(Int)= 0.00014951 Iteration 2 RMS(Cart)= 0.00006159 RMS(Int)= 0.00016678 Iteration 3 RMS(Cart)= 0.00003050 RMS(Int)= 0.00018632 Iteration 4 RMS(Cart)= 0.00001574 RMS(Int)= 0.00019841 Iteration 5 RMS(Cart)= 0.00000824 RMS(Int)= 0.00020515 Iteration 6 RMS(Cart)= 0.00000433 RMS(Int)= 0.00020878 Iteration 7 RMS(Cart)= 0.00000228 RMS(Int)= 0.00021072 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00021174 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00021228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00006 0.00070 0.00025 0.00095 2.03415 R2 2.57848 -0.00059 -0.00076 -0.00085 -0.00162 2.57686 R3 2.64332 0.00034 0.00551 -0.00582 -0.00020 2.64313 R4 2.02776 -0.00047 -0.00036 -0.00080 -0.00139 2.02637 R5 2.02740 0.00000 0.00219 -0.00030 0.00243 2.02982 R6 4.28361 -0.00575 -0.00001 0.00000 0.00000 4.28361 R7 2.02918 0.00052 0.00200 -0.00157 0.00038 2.02956 R8 2.03194 -0.00027 0.00097 -0.00144 -0.00047 2.03147 R9 4.15740 -0.01760 0.00001 0.00000 0.00000 4.15740 R10 4.84692 -0.00481 0.11319 0.02915 0.14256 4.98948 R11 5.16375 0.00023 0.15089 0.07958 0.22998 5.39373 R12 4.98552 0.00056 0.16126 0.05098 0.21428 5.19980 R13 2.03381 0.00023 0.00012 0.00005 0.00043 2.03423 R14 2.64272 0.00000 0.00801 -0.00727 0.00076 2.64348 R15 2.57894 -0.00099 -0.00070 -0.00271 -0.00231 2.57662 R16 2.02997 -0.00025 0.00086 -0.00098 -0.00012 2.02985 R17 2.03082 0.00064 0.00271 -0.00125 0.00169 2.03251 R18 2.02844 -0.00027 -0.00077 -0.00085 -0.00162 2.02681 R19 2.02780 0.00040 0.00161 -0.00081 0.00131 2.02911 A1 2.06621 0.00003 -0.00680 0.00559 -0.00128 2.06493 A2 2.05506 0.00003 -0.00602 0.00372 -0.00265 2.05241 A3 2.12953 0.00017 0.01554 -0.00633 0.00907 2.13860 A4 2.09245 -0.00004 0.00679 0.00409 0.01176 2.10421 A5 2.13863 -0.00032 -0.01508 -0.01147 -0.02787 2.11076 A6 1.73216 -0.00255 0.00818 -0.00557 0.00147 1.73364 A7 2.00740 0.00042 -0.00048 0.00607 0.00537 2.01277 A8 1.56916 0.00162 -0.01641 0.00536 -0.01239 1.55676 A9 1.68313 0.00099 0.03747 0.00589 0.04484 1.72797 A10 2.08918 -0.00157 -0.00366 0.00153 -0.00181 2.08737 A11 2.07860 -0.00013 -0.00671 0.00231 -0.00475 2.07386 A12 1.78875 0.00003 -0.00349 -0.01587 -0.01999 1.76876 A13 1.98455 0.00086 -0.00295 0.01195 0.00871 1.99327 A14 1.61851 0.00343 0.02461 0.00397 0.02864 1.64715 A15 1.78097 -0.00180 0.00618 -0.01639 -0.01036 1.77060 A16 1.38225 -0.00381 -0.02659 -0.01656 -0.04308 1.33917 A17 1.82816 -0.00146 -0.01526 -0.01730 -0.03373 1.79443 A18 1.31157 -0.00123 -0.04882 -0.01411 -0.06344 1.24812 A19 2.05086 -0.00035 -0.00774 0.00697 -0.00254 2.04832 A20 2.04651 0.00102 0.00227 0.00728 0.01096 2.05747 A21 2.13383 -0.00015 0.01036 -0.00462 0.00463 2.13846 A22 1.36068 -0.00208 -0.03651 -0.02285 -0.05989 1.30080 A23 1.76051 0.00117 -0.00023 -0.01042 -0.01199 1.74852 A24 1.70473 -0.00199 0.00499 -0.01757 -0.01203 1.69270 A25 1.72030 0.00229 0.02904 -0.00337 0.02594 1.74623 A26 2.08364 0.00044 -0.00021 0.00075 0.00058 2.08423 A27 2.07301 -0.00122 -0.00751 0.00663 -0.00086 2.07215 A28 1.99885 0.00000 -0.00904 0.00924 -0.00036 1.99848 A29 1.69001 -0.00064 0.02211 0.00061 0.02204 1.71205 A30 1.65821 -0.00103 -0.02901 -0.00979 -0.03971 1.61850 A31 1.64700 0.00175 0.02788 0.01057 0.03897 1.68597 A32 2.10035 -0.00003 0.00471 0.00124 0.00623 2.10658 A33 2.12813 -0.00056 -0.01216 -0.00653 -0.02004 2.10809 A34 2.00828 0.00057 0.00050 0.00482 0.00636 2.01463 A35 1.34328 -0.00206 -0.04068 -0.01829 -0.05900 1.28428 A36 1.29238 -0.00260 -0.02903 -0.00996 -0.03927 1.25311 D1 3.00791 0.00006 -0.02076 -0.00214 -0.02164 2.98626 D2 0.19897 -0.00022 0.01368 0.00138 0.01364 0.21262 D3 -1.61271 0.00045 -0.03370 0.00174 -0.03283 -1.64553 D4 -0.41055 0.00103 -0.01084 0.01101 0.00038 -0.41018 D5 3.06370 0.00075 0.02359 0.01452 0.03566 3.09936 D6 1.25202 0.00142 -0.02378 0.01489 -0.01081 1.24121 D7 -2.83537 0.00160 0.02717 -0.03052 -0.00395 -2.83932 D8 -0.25400 0.00024 -0.00107 0.00412 0.00298 -0.25102 D9 1.69342 -0.00201 0.00105 -0.02592 -0.02519 1.66823 D10 0.58141 0.00064 0.01747 -0.04388 -0.02601 0.55540 D11 -3.12041 -0.00072 -0.01077 -0.00924 -0.01908 -3.13949 D12 -1.17299 -0.00297 -0.00865 -0.03928 -0.04725 -1.22024 D13 1.32232 -0.00209 -0.02388 -0.00965 -0.03265 1.28967 D14 -2.12796 -0.00196 -0.05828 -0.01613 -0.07228 -2.20025 D15 -0.43391 -0.00008 -0.02461 -0.00677 -0.02821 -0.46212 D16 -2.17294 0.00210 -0.04209 -0.00012 -0.03765 -2.21060 D17 1.28640 0.00191 -0.01043 0.00338 -0.00566 1.28074 D18 -0.33524 -0.00042 -0.00986 -0.00619 -0.01413 -0.34937 D19 -1.06334 0.00014 0.05045 0.01591 0.06770 -0.99565 D20 1.05571 -0.00020 0.05403 0.01539 0.06983 1.12554 D21 3.07456 0.00049 0.05533 0.02044 0.07547 -3.13315 D22 1.03638 0.00017 0.05513 0.02056 0.07749 1.11387 D23 -3.12775 -0.00017 0.05871 0.02004 0.07962 -3.04812 D24 -1.10890 0.00051 0.06001 0.02509 0.08526 -1.02364 D25 3.04654 0.00084 0.05494 0.02764 0.08360 3.13014 D26 -1.11759 0.00050 0.05853 0.02713 0.08573 -1.03186 D27 0.90126 0.00118 0.05982 0.03218 0.09137 0.99263 D28 -2.17147 -0.00270 -0.00848 0.00340 -0.00381 -2.17528 D29 1.50196 -0.00115 0.01938 -0.02676 -0.00653 1.49543 D30 -0.32057 -0.00091 0.00161 -0.01245 -0.01021 -0.33078 D31 0.83661 0.00076 0.01996 0.04231 0.06263 0.89924 D32 -1.29280 0.00059 0.01871 0.04988 0.06880 -1.22400 D33 2.95968 0.00054 0.02085 0.04519 0.06632 3.02599 D34 -1.27944 0.00140 0.01747 0.04259 0.06038 -1.21906 D35 2.87433 0.00122 0.01622 0.05016 0.06655 2.94089 D36 0.84362 0.00118 0.01836 0.04547 0.06407 0.90769 D37 2.99757 -0.00011 0.01370 0.03171 0.04566 3.04323 D38 0.86816 -0.00028 0.01245 0.03928 0.05184 0.91999 D39 -1.16255 -0.00032 0.01459 0.03459 0.04935 -1.11320 D40 0.73439 -0.00111 0.00066 0.03681 0.03720 0.77159 D41 -0.03541 -0.00074 0.03594 0.00781 0.04316 0.00775 D42 0.78789 0.00004 0.03181 0.02185 0.05123 0.83912 D43 -1.82895 -0.00018 -0.02761 -0.01967 -0.04686 -1.87581 D44 0.98000 0.00137 -0.01083 0.00910 -0.00258 0.97742 D45 1.54902 0.00147 0.02153 0.00675 0.02768 1.57669 D46 -2.89601 -0.00001 0.02729 -0.02072 0.00590 -2.89011 D47 -0.30400 -0.00156 -0.01045 0.01494 0.00451 -0.29949 D48 -1.24218 -0.00039 0.00583 -0.02613 -0.02000 -1.26218 D49 0.59597 -0.00187 0.01160 -0.05359 -0.04177 0.55419 D50 -3.09520 -0.00343 -0.02615 -0.01794 -0.04316 -3.13837 D51 -1.47891 -0.00233 -0.04554 -0.03035 -0.07627 -1.55518 D52 3.06062 -0.00071 -0.02593 -0.01946 -0.04433 3.01630 D53 0.25764 -0.00077 0.00010 -0.01875 -0.02038 0.23725 D54 1.31311 -0.00073 -0.03192 0.00240 -0.03092 1.28220 D55 -0.43054 0.00089 -0.01231 0.01329 0.00102 -0.42951 D56 3.04966 0.00083 0.01371 0.01400 0.02497 3.07463 D57 -0.33092 -0.00099 -0.00032 -0.01248 -0.01225 -0.34317 D58 1.54488 0.00143 0.01515 -0.02477 -0.01057 1.53431 D59 -2.12062 0.00011 -0.01842 0.00667 -0.01159 -2.13221 D60 -0.33126 -0.00041 -0.00831 -0.00642 -0.01205 -0.34332 D61 -2.09132 -0.00067 -0.05101 -0.01273 -0.05887 -2.15019 D62 1.37229 -0.00064 -0.02707 -0.01155 -0.03644 1.33585 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.146140 0.001800 NO RMS Displacement 0.040490 0.001200 NO Predicted change in Energy=-9.840314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.777077 -1.153606 7.422528 2 1 0 -6.726108 -1.962071 8.131387 3 6 0 -6.881724 -1.460460 6.098013 4 6 0 -6.437174 0.125962 7.873620 5 1 0 -6.734097 0.985896 7.302811 6 1 0 -6.369575 0.301386 8.932061 7 1 0 -7.077330 -0.693605 5.374468 8 1 0 -7.106724 -2.461184 5.779111 9 6 0 -4.426971 -0.114026 5.927723 10 1 0 -4.578581 0.676359 5.212815 11 6 0 -4.323788 0.248631 7.274821 12 6 0 -4.688202 -1.391940 5.530487 13 1 0 -4.445495 -2.222684 6.163974 14 1 0 -4.822109 -1.627995 4.491589 15 1 0 -3.945263 -0.462643 7.985175 16 1 0 -4.118688 1.275733 7.519394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076427 0.000000 3 C 1.363617 2.100104 0.000000 4 C 1.398682 2.123630 2.422217 0.000000 5 H 2.143279 3.062206 2.730932 1.073998 0.000000 6 H 2.135825 2.427227 3.376126 1.075008 1.804407 7 H 2.120449 3.054990 1.072309 2.706889 2.580124 8 H 2.125852 2.434581 1.074137 3.395377 3.787198 9 C 2.972905 3.682041 2.804941 2.808028 2.902330 10 H 3.614552 4.482325 3.264053 3.291988 3.018301 11 C 2.829613 3.375210 3.293768 2.200002 2.520700 12 C 2.828431 3.353027 2.266786 3.294420 3.602905 13 H 2.857124 3.023214 2.553537 3.522188 4.102393 14 H 3.554905 4.121280 2.617381 4.137987 4.288484 15 H 2.968698 3.162713 3.630403 2.562912 3.215816 16 H 3.602513 4.201969 4.140223 2.612054 2.640317 6 7 8 9 10 6 H 0.000000 7 H 3.761302 0.000000 8 H 4.256322 1.813542 0.000000 9 C 3.601711 2.768828 3.565432 0.000000 10 H 4.145004 2.854239 4.068952 1.076470 0.000000 11 C 2.633339 3.475794 4.162328 1.398870 2.121258 12 C 4.155127 2.493982 2.656001 1.363489 2.095422 13 H 4.211332 3.144513 2.699470 2.121932 3.053992 14 H 5.082810 2.595878 2.751615 2.123845 2.426833 15 H 2.712493 4.083991 4.342317 2.141655 3.063396 16 H 2.830455 4.151212 5.091315 2.135389 2.427150 11 12 13 14 15 11 C 0.000000 12 C 2.422184 0.000000 13 H 2.712229 1.072543 0.000000 14 H 3.393586 1.073760 1.814488 0.000000 15 H 1.074148 2.727829 2.581617 3.785769 0.000000 16 H 1.075556 3.375882 3.766017 4.253709 1.808032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463495 -0.018462 -0.296676 2 1 0 1.868555 -0.033427 -1.293871 3 6 0 1.094820 -1.202958 0.269449 4 6 0 1.071642 1.218740 0.224949 5 1 0 0.930457 1.327156 1.284092 6 1 0 1.395161 2.116112 -0.270734 7 1 0 0.821860 -1.250594 1.305340 8 1 0 1.378260 -2.139088 -0.174502 9 6 0 -1.447656 -0.018826 0.306116 10 1 0 -1.761413 -0.037146 1.335684 11 6 0 -1.080359 1.219014 -0.232107 12 6 0 -1.105046 -1.202623 -0.277277 13 1 0 -0.896610 -1.255114 -1.328061 14 1 0 -1.348880 -2.137284 0.191675 15 1 0 -0.987703 1.324709 -1.297019 16 1 0 -1.381065 2.115372 0.280668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5486809 3.5820786 2.2904383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6720111165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000185 0.001319 -0.010395 Ang= -1.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724370. 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) = -231.613648793 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002822266 0.000344564 0.002052520 2 1 0.000480194 0.000082639 -0.000339022 3 6 0.001317105 0.001041913 -0.003450077 4 6 0.021847495 0.002179660 -0.006497679 5 1 0.000168436 -0.000949307 -0.000809693 6 1 0.001018267 0.000235141 -0.000260743 7 1 -0.001745489 -0.000355808 0.000698652 8 1 0.000548713 0.000003700 0.000378669 9 6 -0.003832236 0.002001312 0.002069057 10 1 0.001817307 0.000123356 -0.000235527 11 6 -0.021158590 -0.001156370 0.005657984 12 6 -0.001624245 -0.002662811 0.000321341 13 1 -0.000072843 0.000276261 0.000087234 14 1 0.000671803 0.000132444 -0.000112899 15 1 -0.001674762 -0.000572707 -0.000189649 16 1 -0.000583421 -0.000723986 0.000629830 ------------------------------------------------------------------- Cartesian Forces: Max 0.021847495 RMS 0.004745001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017009923 RMS 0.002021729 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.29D-03 DEPred=-9.84D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 2.6084D+00 1.5830D+00 Trust test= 1.31D+00 RLast= 5.28D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00385 0.01473 0.01742 0.02126 0.02700 Eigenvalues --- 0.03071 0.03674 0.03819 0.04239 0.04469 Eigenvalues --- 0.04674 0.04833 0.05402 0.05643 0.06574 Eigenvalues --- 0.06979 0.07288 0.07490 0.07867 0.08253 Eigenvalues --- 0.08392 0.10609 0.11880 0.13104 0.15330 Eigenvalues --- 0.16316 0.33244 0.33618 0.33938 0.34450 Eigenvalues --- 0.34790 0.37202 0.37226 0.37232 0.37238 Eigenvalues --- 0.37243 0.39454 0.40711 0.44409 0.48749 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.09536871D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94078 -1.47263 0.53185 Iteration 1 RMS(Cart)= 0.02920168 RMS(Int)= 0.00078049 Iteration 2 RMS(Cart)= 0.00063592 RMS(Int)= 0.00048640 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00048640 Iteration 1 RMS(Cart)= 0.00007716 RMS(Int)= 0.00009639 Iteration 2 RMS(Cart)= 0.00003933 RMS(Int)= 0.00010772 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00012103 Iteration 4 RMS(Cart)= 0.00001069 RMS(Int)= 0.00012942 Iteration 5 RMS(Cart)= 0.00000560 RMS(Int)= 0.00013413 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00013668 Iteration 7 RMS(Cart)= 0.00000154 RMS(Int)= 0.00013804 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00013876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03415 -0.00026 0.00036 -0.00160 -0.00124 2.03291 R2 2.57686 0.00093 -0.00095 0.00786 0.00672 2.58358 R3 2.64313 -0.00017 -0.00436 -0.00013 -0.00480 2.63833 R4 2.02637 -0.00045 -0.00103 -0.00093 -0.00193 2.02444 R5 2.02982 0.00006 0.00062 0.00045 0.00088 2.03071 R6 4.28361 -0.00424 0.00001 0.00000 0.00001 4.28362 R7 2.02956 0.00058 -0.00116 -0.00043 -0.00131 2.02825 R8 2.03147 -0.00015 -0.00118 0.00034 -0.00083 2.03064 R9 4.15740 -0.01701 0.00000 0.00000 -0.00001 4.15739 R10 4.98948 -0.00582 0.04823 0.00877 0.05755 5.04703 R11 5.39373 0.00000 0.10187 0.04486 0.14651 5.54024 R12 5.19980 -0.00066 0.07924 0.00224 0.08078 5.28058 R13 2.03423 0.00003 0.00031 -0.00109 -0.00079 2.03344 R14 2.64348 -0.00062 -0.00536 0.00040 -0.00478 2.63871 R15 2.57662 0.00067 -0.00165 0.00744 0.00571 2.58233 R16 2.02985 -0.00034 -0.00077 -0.00081 -0.00158 2.02827 R17 2.03251 0.00050 -0.00047 -0.00106 -0.00131 2.03119 R18 2.02681 -0.00018 -0.00094 -0.00063 -0.00157 2.02524 R19 2.02911 0.00050 0.00001 0.00032 0.00044 2.02955 A1 2.06493 -0.00011 0.00396 -0.00335 0.00098 2.06591 A2 2.05241 0.00003 0.00207 0.00003 0.00251 2.05492 A3 2.13860 0.00016 -0.00326 0.00292 -0.00117 2.13743 A4 2.10421 -0.00031 0.00591 -0.00805 -0.00246 2.10175 A5 2.11076 0.00051 -0.01478 0.00657 -0.00718 2.10358 A6 1.73364 -0.00232 -0.00482 -0.00091 -0.00542 1.72822 A7 2.01277 0.00000 0.00542 0.00008 0.00527 2.01805 A8 1.55676 0.00174 0.00079 0.00928 0.01044 1.56720 A9 1.72797 0.00014 0.01375 -0.00485 0.00835 1.73632 A10 2.08737 -0.00167 0.00108 -0.00504 -0.00377 2.08360 A11 2.07386 0.00012 0.00063 0.00990 0.01000 2.08386 A12 1.76876 0.00041 -0.01615 -0.00615 -0.02268 1.74609 A13 1.99327 0.00058 0.01043 0.00045 0.01132 2.00458 A14 1.64715 0.00311 0.00826 0.00104 0.00890 1.65604 A15 1.77060 -0.00167 -0.01443 -0.00534 -0.01979 1.75081 A16 1.33917 -0.00353 -0.02035 -0.00807 -0.02862 1.31055 A17 1.79443 -0.00150 -0.02015 -0.01274 -0.03222 1.76220 A18 1.24812 -0.00026 -0.02264 0.00361 -0.01909 1.22903 A19 2.04832 -0.00030 0.00348 0.00281 0.00653 2.05485 A20 2.05747 0.00033 0.00859 -0.00328 0.00448 2.06195 A21 2.13846 0.00022 -0.00350 0.00247 -0.00137 2.13710 A22 1.30080 -0.00124 -0.02864 -0.00659 -0.03496 1.26584 A23 1.74852 0.00144 -0.01111 -0.00139 -0.01314 1.73538 A24 1.69270 -0.00161 -0.01510 -0.00554 -0.02040 1.67230 A25 1.74623 0.00178 0.00236 -0.00448 -0.00236 1.74388 A26 2.08423 0.00024 0.00071 -0.00308 -0.00292 2.08131 A27 2.07215 -0.00103 0.00489 0.00846 0.01399 2.08614 A28 1.99848 -0.00007 0.00651 0.00046 0.00710 2.00558 A29 1.71205 -0.00107 0.00396 0.00115 0.00538 1.71743 A30 1.61850 -0.00043 -0.01535 0.00068 -0.01439 1.60411 A31 1.68597 0.00142 0.01551 0.00529 0.02051 1.70648 A32 2.10658 -0.00017 0.00229 -0.00440 -0.00233 2.10425 A33 2.10809 0.00000 -0.00962 0.00469 -0.00427 2.10382 A34 2.01463 0.00021 0.00560 -0.00286 0.00247 2.01711 A35 1.28428 -0.00152 -0.02465 -0.00503 -0.02962 1.25466 A36 1.25311 -0.00215 -0.01492 -0.00311 -0.01854 1.23456 D1 2.98626 0.00007 -0.00461 -0.00477 -0.00984 2.97643 D2 0.21262 -0.00056 0.00246 -0.00030 0.00271 0.21532 D3 -1.64553 0.00065 -0.00532 0.00392 -0.00132 -1.64686 D4 -0.41018 0.00047 0.00858 -0.00666 0.00141 -0.40877 D5 3.09936 -0.00016 0.01565 -0.00218 0.01395 3.11331 D6 1.24121 0.00105 0.00788 0.00203 0.00992 1.25113 D7 -2.83932 0.00146 -0.02434 -0.01683 -0.04158 -2.88090 D8 -0.25102 -0.00027 0.00362 -0.00619 -0.00216 -0.25319 D9 1.66823 -0.00197 -0.02449 -0.01263 -0.03702 1.63121 D10 0.55540 0.00108 -0.03773 -0.01449 -0.05255 0.50284 D11 -3.13949 -0.00065 -0.00978 -0.00384 -0.01314 3.13056 D12 -1.22024 -0.00235 -0.03789 -0.01028 -0.04800 -1.26824 D13 1.28967 -0.00193 -0.01260 0.00559 -0.00757 1.28210 D14 -2.20025 -0.00122 -0.02379 0.00279 -0.02195 -2.22219 D15 -0.46212 -0.00023 -0.00787 0.00185 -0.00725 -0.46938 D16 -2.21060 0.00235 -0.00348 0.00247 -0.00218 -2.21278 D17 1.28074 0.00182 0.00258 0.00844 0.01119 1.29192 D18 -0.34937 -0.00020 -0.00581 0.00037 -0.00566 -0.35503 D19 -0.99565 0.00038 0.02541 0.01326 0.03807 -0.95758 D20 1.12554 -0.00003 0.02470 0.00907 0.03363 1.15917 D21 -3.13315 0.00028 0.02902 0.00686 0.03602 -3.09713 D22 1.11387 0.00020 0.03107 0.00671 0.03701 1.15088 D23 -3.04812 -0.00021 0.03036 0.00252 0.03257 -3.01556 D24 -1.02364 0.00009 0.03468 0.00031 0.03496 -0.98868 D25 3.13014 0.00050 0.03696 0.00806 0.04478 -3.10827 D26 -1.03186 0.00009 0.03625 0.00387 0.04034 -0.99152 D27 0.99263 0.00039 0.04057 0.00166 0.04273 1.03536 D28 -2.17528 -0.00296 0.00285 0.00118 0.00560 -2.16968 D29 1.49543 -0.00122 -0.02086 -0.01196 -0.03197 1.46345 D30 -0.33078 -0.00098 -0.01083 -0.00661 -0.01648 -0.34726 D31 0.89924 0.00048 0.04377 0.01072 0.05436 0.95360 D32 -1.22400 0.00033 0.05053 0.01588 0.06603 -1.15797 D33 3.02599 0.00042 0.04657 0.01784 0.06432 3.09032 D34 -1.21906 0.00126 0.04354 0.01697 0.06062 -1.15845 D35 2.94089 0.00110 0.05030 0.02214 0.07228 3.01317 D36 0.90769 0.00119 0.04634 0.02410 0.07058 0.97827 D37 3.04323 0.00015 0.03256 0.01721 0.05030 3.09352 D38 0.91999 -0.00001 0.03932 0.02237 0.06197 0.98196 D39 -1.11320 0.00008 0.03535 0.02433 0.06026 -1.05294 D40 0.77159 -0.00098 0.03449 0.02014 0.05437 0.82596 D41 0.00775 -0.00100 0.01333 -0.00771 0.00574 0.01349 D42 0.83912 -0.00029 0.02406 0.00121 0.02634 0.86546 D43 -1.87581 0.00035 -0.02313 -0.00301 -0.02681 -1.90262 D44 0.97742 0.00132 0.00579 0.00461 0.01043 0.98786 D45 1.57669 0.00074 0.00970 0.00226 0.01219 1.58888 D46 -2.89011 -0.00020 -0.01516 -0.00623 -0.02106 -2.91117 D47 -0.29949 -0.00192 0.01217 0.00544 0.01843 -0.28106 D48 -1.26218 -0.00029 -0.02324 -0.00474 -0.02787 -1.29006 D49 0.55419 -0.00123 -0.04810 -0.01322 -0.06112 0.49307 D50 -3.13837 -0.00295 -0.02077 -0.00156 -0.02163 3.12319 D51 -1.55518 -0.00182 -0.03720 -0.01288 -0.04991 -1.60509 D52 3.01630 -0.00061 -0.02203 -0.01339 -0.03566 2.98064 D53 0.23725 -0.00080 -0.01925 -0.00450 -0.02309 0.21416 D54 1.28220 -0.00089 -0.00486 -0.00485 -0.00936 1.27284 D55 -0.42951 0.00032 0.01031 -0.00536 0.00489 -0.42462 D56 3.07463 0.00013 0.01308 0.00354 0.01746 3.09208 D57 -0.34317 -0.00102 -0.01128 -0.00636 -0.01639 -0.35955 D58 1.53431 0.00145 -0.02144 -0.00780 -0.02866 1.50566 D59 -2.13221 -0.00007 0.00307 0.00206 0.00600 -2.12621 D60 -0.34332 -0.00030 -0.00504 -0.00112 -0.00704 -0.35035 D61 -2.15019 0.00006 -0.01668 -0.00711 -0.02547 -2.17566 D62 1.33585 -0.00005 -0.01374 0.00176 -0.01263 1.32322 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.098321 0.001800 NO RMS Displacement 0.029382 0.001200 NO Predicted change in Energy=-2.917120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.759226 -1.149234 7.430542 2 1 0 -6.682825 -1.945013 8.150390 3 6 0 -6.881370 -1.478124 6.109151 4 6 0 -6.446559 0.143451 7.855298 5 1 0 -6.737599 0.981209 7.250782 6 1 0 -6.372756 0.349581 8.907324 7 1 0 -7.110621 -0.725726 5.381830 8 1 0 -7.097655 -2.489102 5.816032 9 6 0 -4.434021 -0.102900 5.935555 10 1 0 -4.553539 0.700237 5.229460 11 6 0 -4.323074 0.230990 7.286843 12 6 0 -4.696463 -1.376022 5.514083 13 1 0 -4.451679 -2.216230 6.132705 14 1 0 -4.820362 -1.590278 4.468997 15 1 0 -3.992637 -0.513654 7.985639 16 1 0 -4.098523 1.244568 7.565349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.367173 2.103346 0.000000 4 C 1.396143 2.122401 2.422312 0.000000 5 H 2.138123 3.061874 2.715200 1.073304 0.000000 6 H 2.139320 2.436032 3.380675 1.074568 1.810026 7 H 2.121334 3.055257 1.071286 2.704532 2.558468 8 H 2.125187 2.432559 1.074604 3.393061 3.772427 9 C 2.955738 3.654586 2.812631 2.792206 2.865587 10 H 3.623584 4.479179 3.307251 3.284594 2.989114 11 C 2.803659 3.324023 3.294375 2.199998 2.528648 12 C 2.824755 3.349553 2.266793 3.294377 3.569160 13 H 2.854406 3.020368 2.539439 3.537650 4.086459 14 H 3.567137 4.140925 2.636368 4.137314 4.245783 15 H 2.892423 3.051728 3.577176 2.543719 3.210833 16 H 3.581592 4.146603 4.156657 2.609559 2.670774 6 7 8 9 10 6 H 0.000000 7 H 3.758968 0.000000 8 H 4.259070 1.816093 0.000000 9 C 3.576989 2.803339 3.578155 0.000000 10 H 4.118154 2.931766 4.121708 1.076050 0.000000 11 C 2.615572 3.509245 4.154574 1.396343 2.122766 12 C 4.159537 2.503704 2.663803 1.366512 2.100545 13 H 4.239391 3.139328 2.678792 2.122580 3.054834 14 H 5.086426 2.612661 2.794361 2.124228 2.428160 15 H 2.694373 4.067754 4.272087 2.136910 3.063440 16 H 2.788196 4.209815 5.098547 2.141134 2.441252 11 12 13 14 15 11 C 0.000000 12 C 2.421691 0.000000 13 H 2.708775 1.071710 0.000000 14 H 3.391839 1.073993 1.815397 0.000000 15 H 1.073312 2.710653 2.557900 3.769751 0.000000 16 H 1.074862 3.381229 3.762221 4.259671 1.810855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449797 -0.007242 -0.304567 2 1 0 1.835206 -0.001532 -1.308913 3 6 0 1.102496 -1.207139 0.251123 4 6 0 1.067659 1.214923 0.251759 5 1 0 0.910984 1.285208 1.311237 6 1 0 1.376815 2.129189 -0.220720 7 1 0 0.859745 -1.272678 1.292483 8 1 0 1.391672 -2.129855 -0.217647 9 6 0 -1.441423 -0.008829 0.309619 10 1 0 -1.784402 -0.006832 1.329543 11 6 0 -1.073283 1.214262 -0.254557 12 6 0 -1.106949 -1.207195 -0.255535 13 1 0 -0.902836 -1.276575 -1.305338 14 1 0 -1.366895 -2.130186 0.228175 15 1 0 -0.933875 1.281111 -1.316675 16 1 0 -1.376200 2.129468 0.220802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458635 3.5991536 2.2996820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8640213710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000108 -0.000241 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.614105136 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576942 0.001011691 0.000689152 2 1 0.000324918 -0.000202292 -0.000026794 3 6 0.003121765 0.000698787 -0.000420476 4 6 0.022375252 -0.000361969 -0.006415325 5 1 -0.000148246 -0.000144178 -0.000001988 6 1 0.000080198 0.000170112 -0.000221218 7 1 -0.001716147 -0.000036353 -0.000059830 8 1 0.001033151 0.000528371 -0.000293347 9 6 0.000738040 0.000799937 0.001202072 10 1 0.000567001 0.000218702 0.000047116 11 6 -0.022580540 -0.001272581 0.004050320 12 6 -0.003291577 -0.000506664 0.001083263 13 1 0.000291200 -0.000219008 0.000083528 14 1 0.000151839 -0.000169887 0.000210488 15 1 -0.000113133 -0.000061005 0.000077489 16 1 -0.000256780 -0.000453664 -0.000004448 ------------------------------------------------------------------- Cartesian Forces: Max 0.022580540 RMS 0.004792658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015048441 RMS 0.001774050 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.56D-04 DEPred=-2.92D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.6624D+00 1.0195D+00 Trust test= 1.56D+00 RLast= 3.40D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00371 0.01399 0.01563 0.02101 0.02485 Eigenvalues --- 0.03072 0.03637 0.03866 0.04005 0.04426 Eigenvalues --- 0.04737 0.04838 0.05503 0.05633 0.06555 Eigenvalues --- 0.07018 0.07225 0.07478 0.07849 0.08276 Eigenvalues --- 0.08410 0.10582 0.11851 0.12936 0.15377 Eigenvalues --- 0.16341 0.33100 0.33455 0.33872 0.34116 Eigenvalues --- 0.34844 0.37201 0.37207 0.37230 0.37237 Eigenvalues --- 0.37315 0.39268 0.40026 0.44353 0.49249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.72240897D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12400 -0.02626 -0.24913 0.15139 Iteration 1 RMS(Cart)= 0.00624345 RMS(Int)= 0.00025892 Iteration 2 RMS(Cart)= 0.00003394 RMS(Int)= 0.00025688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025688 Iteration 1 RMS(Cart)= 0.00003535 RMS(Int)= 0.00004600 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00005141 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00005781 Iteration 4 RMS(Cart)= 0.00000512 RMS(Int)= 0.00006185 Iteration 5 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006413 Iteration 6 RMS(Cart)= 0.00000142 RMS(Int)= 0.00006536 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00006602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00015 -0.00021 0.00039 0.00018 2.03309 R2 2.58358 -0.00068 0.00084 0.00039 0.00118 2.58476 R3 2.63833 -0.00086 -0.00180 -0.00212 -0.00400 2.63433 R4 2.02444 0.00027 -0.00030 0.00083 0.00057 2.02500 R5 2.03071 -0.00024 -0.00013 -0.00086 -0.00109 2.02961 R6 4.28362 -0.00378 0.00000 0.00000 0.00000 4.28362 R7 2.02825 0.00093 -0.00056 0.00001 -0.00049 2.02776 R8 2.03064 -0.00018 -0.00036 -0.00031 -0.00067 2.02997 R9 4.15739 -0.01505 0.00000 0.00000 0.00000 4.15739 R10 5.04703 -0.00528 -0.00338 0.01015 0.00694 5.05397 R11 5.54024 -0.00033 0.00806 0.03139 0.03948 5.57972 R12 5.28058 -0.00105 -0.00387 0.00131 -0.00303 5.27755 R13 2.03344 0.00021 -0.00008 0.00035 0.00022 2.03366 R14 2.63871 -0.00148 -0.00225 -0.00284 -0.00504 2.63367 R15 2.58233 -0.00024 0.00063 0.00126 0.00167 2.58400 R16 2.02827 0.00006 -0.00039 0.00029 -0.00010 2.02817 R17 2.03119 0.00057 -0.00058 -0.00090 -0.00148 2.02971 R18 2.02524 0.00029 -0.00019 0.00082 0.00063 2.02587 R19 2.02955 0.00035 -0.00017 -0.00045 -0.00067 2.02888 A1 2.06591 0.00003 0.00147 -0.00042 0.00117 2.06708 A2 2.05492 0.00009 0.00135 0.00115 0.00267 2.05759 A3 2.13743 -0.00014 -0.00261 -0.00211 -0.00496 2.13246 A4 2.10175 0.00003 -0.00062 -0.00079 -0.00167 2.10008 A5 2.10358 0.00037 -0.00036 -0.00059 -0.00057 2.10301 A6 1.72822 -0.00169 -0.00229 -0.00016 -0.00220 1.72602 A7 2.01805 -0.00027 0.00128 -0.00042 0.00093 2.01898 A8 1.56720 0.00128 0.00363 0.00860 0.01254 1.57974 A9 1.73632 0.00015 -0.00268 -0.00329 -0.00636 1.72996 A10 2.08360 -0.00132 0.00015 -0.00197 -0.00187 2.08173 A11 2.08386 -0.00010 0.00223 0.00195 0.00401 2.08787 A12 1.74609 0.00082 -0.00401 0.00024 -0.00380 1.74229 A13 2.00458 0.00030 0.00289 -0.00125 0.00168 2.00626 A14 1.65604 0.00252 -0.00141 0.00296 0.00139 1.65743 A15 1.75081 -0.00106 -0.00480 -0.00070 -0.00542 1.74539 A16 1.31055 -0.00291 -0.00202 -0.00396 -0.00607 1.30449 A17 1.76220 -0.00125 -0.00400 -0.00878 -0.01246 1.74974 A18 1.22903 -0.00016 0.00198 0.00303 0.00511 1.23414 A19 2.05485 -0.00029 0.00223 0.00034 0.00297 2.05782 A20 2.06195 0.00050 0.00114 0.00203 0.00268 2.06463 A21 2.13710 -0.00017 -0.00196 -0.00252 -0.00438 2.13272 A22 1.26584 -0.00097 -0.00230 -0.00383 -0.00598 1.25986 A23 1.73538 0.00143 -0.00275 0.00323 0.00053 1.73591 A24 1.67230 -0.00103 -0.00478 -0.00128 -0.00608 1.66621 A25 1.74388 0.00172 -0.00403 0.00112 -0.00299 1.74088 A26 2.08131 0.00032 -0.00026 -0.00044 -0.00093 2.08038 A27 2.08614 -0.00110 0.00327 0.00022 0.00354 2.08968 A28 2.00558 -0.00027 0.00280 -0.00137 0.00141 2.00698 A29 1.71743 -0.00061 -0.00195 0.00282 0.00105 1.71848 A30 1.60411 -0.00039 0.00060 -0.00021 0.00058 1.60470 A31 1.70648 0.00115 0.00033 0.00436 0.00455 1.71103 A32 2.10425 0.00004 -0.00070 -0.00031 -0.00108 2.10317 A33 2.10382 -0.00016 0.00014 -0.00113 -0.00068 2.10315 A34 2.01711 0.00009 0.00082 -0.00109 -0.00049 2.01661 A35 1.25466 -0.00119 -0.00065 -0.00359 -0.00425 1.25041 A36 1.23456 -0.00195 0.00013 -0.00199 -0.00199 1.23257 D1 2.97643 -0.00014 0.00115 -0.00265 -0.00180 2.97463 D2 0.21532 -0.00046 -0.00128 0.00293 0.00196 0.21728 D3 -1.64686 0.00036 0.00391 0.00722 0.01130 -1.63556 D4 -0.40877 -0.00024 0.00255 -0.00909 -0.00671 -0.41548 D5 3.11331 -0.00056 0.00012 -0.00351 -0.00296 3.11036 D6 1.25113 0.00026 0.00531 0.00078 0.00638 1.25752 D7 -2.88090 0.00152 -0.01141 -0.00400 -0.01547 -2.89637 D8 -0.25319 -0.00080 0.00025 -0.00710 -0.00671 -0.25990 D9 1.63121 -0.00158 -0.00728 -0.00707 -0.01426 1.61695 D10 0.50284 0.00162 -0.01283 0.00261 -0.01039 0.49246 D11 3.13056 -0.00069 -0.00117 -0.00050 -0.00163 3.12893 D12 -1.26824 -0.00148 -0.00870 -0.00046 -0.00918 -1.27742 D13 1.28210 -0.00136 0.00103 0.00839 0.00905 1.29115 D14 -2.22219 -0.00093 0.00280 0.00304 0.00519 -2.21700 D15 -0.46938 -0.00016 0.00166 0.00353 0.00432 -0.46505 D16 -2.21278 0.00169 0.00514 0.00347 0.00763 -2.20514 D17 1.29192 0.00134 0.00309 0.00886 0.01175 1.30367 D18 -0.35503 -0.00013 0.00005 0.00088 0.00057 -0.35446 D19 -0.95758 0.00002 0.00044 -0.00137 -0.00125 -0.95882 D20 1.15917 -0.00010 -0.00067 -0.00136 -0.00209 1.15708 D21 -3.09713 0.00005 -0.00011 -0.00205 -0.00201 -3.09914 D22 1.15088 0.00013 0.00026 -0.00061 -0.00083 1.15004 D23 -3.01556 0.00001 -0.00086 -0.00060 -0.00168 -3.01724 D24 -0.98868 0.00016 -0.00029 -0.00129 -0.00160 -0.99028 D25 -3.10827 0.00010 0.00186 0.00029 0.00189 -3.10638 D26 -0.99152 -0.00002 0.00074 0.00030 0.00104 -0.99048 D27 1.03536 0.00013 0.00131 -0.00039 0.00112 1.03648 D28 -2.16968 -0.00302 0.00215 -0.00213 0.00029 -2.16939 D29 1.46345 -0.00071 -0.00879 -0.00008 -0.00881 1.45465 D30 -0.34726 -0.00084 -0.00339 -0.00052 -0.00376 -0.35101 D31 0.95360 0.00042 0.00855 0.00169 0.01016 0.96375 D32 -1.15797 0.00004 0.01087 0.00176 0.01254 -1.14543 D33 3.09032 0.00022 0.00995 0.00327 0.01316 3.10348 D34 -1.15845 0.00097 0.00964 0.00292 0.01252 -1.14593 D35 3.01317 0.00059 0.01196 0.00300 0.01490 3.02807 D36 0.97827 0.00078 0.01105 0.00451 0.01552 0.99379 D37 3.09352 0.00024 0.00774 0.00362 0.01145 3.10497 D38 0.98196 -0.00015 0.01006 0.00370 0.01383 0.99579 D39 -1.05294 0.00004 0.00914 0.00521 0.01445 -1.03849 D40 0.82596 -0.00120 0.01023 0.00252 0.01278 0.83874 D41 0.01349 -0.00055 -0.00283 -0.00540 -0.00806 0.00543 D42 0.86546 -0.00041 0.00140 -0.00051 0.00147 0.86693 D43 -1.90262 0.00074 -0.00194 0.00284 0.00067 -1.90195 D44 0.98786 0.00088 0.00338 0.00185 0.00541 0.99326 D45 1.58888 0.00046 -0.00043 0.00475 0.00446 1.59335 D46 -2.91117 0.00020 -0.00793 0.00507 -0.00267 -2.91384 D47 -0.28106 -0.00214 0.00498 0.00125 0.00648 -0.27458 D48 -1.29006 0.00021 -0.00667 0.00506 -0.00161 -1.29166 D49 0.49307 -0.00005 -0.01417 0.00539 -0.00874 0.48433 D50 3.12319 -0.00239 -0.00125 0.00156 0.00041 3.12360 D51 -1.60509 -0.00132 -0.00381 -0.00418 -0.00786 -1.61294 D52 2.98064 -0.00049 -0.00315 -0.00559 -0.00895 2.97169 D53 0.21416 -0.00038 -0.00488 0.00253 -0.00193 0.21223 D54 1.27284 -0.00118 0.00271 -0.00474 -0.00173 1.27111 D55 -0.42462 -0.00035 0.00337 -0.00615 -0.00282 -0.42744 D56 3.09208 -0.00025 0.00164 0.00197 0.00420 3.09628 D57 -0.35955 -0.00094 -0.00316 -0.00055 -0.00349 -0.36305 D58 1.50566 0.00150 -0.00786 0.00413 -0.00354 1.50212 D59 -2.12621 -0.00056 0.00359 0.00070 0.00456 -2.12165 D60 -0.35035 -0.00019 -0.00026 -0.00030 -0.00115 -0.35150 D61 -2.17566 -0.00015 0.00210 -0.00616 -0.00514 -2.18080 D62 1.32322 -0.00005 0.00072 0.00142 0.00167 1.32489 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.028671 0.001800 NO RMS Displacement 0.006236 0.001200 NO Predicted change in Energy=-5.176103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.756253 -1.149344 7.433177 2 1 0 -6.667653 -1.945170 8.151716 3 6 0 -6.882585 -1.476596 6.111129 4 6 0 -6.448896 0.144359 7.851717 5 1 0 -6.740225 0.976746 7.240416 6 1 0 -6.370997 0.358428 8.901500 7 1 0 -7.125275 -0.723766 5.388186 8 1 0 -7.091954 -2.488325 5.817705 9 6 0 -4.433898 -0.100530 5.935972 10 1 0 -4.545578 0.703931 5.229921 11 6 0 -4.324449 0.227148 7.286151 12 6 0 -4.698125 -1.374220 5.514469 13 1 0 -4.452010 -2.214269 6.133357 14 1 0 -4.817843 -1.588521 4.469271 15 1 0 -4.003839 -0.523696 7.982805 16 1 0 -4.099326 1.237580 7.572483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.367796 2.104698 0.000000 4 C 1.394027 2.122259 2.417690 0.000000 5 H 2.134870 3.061588 2.704522 1.073047 0.000000 6 H 2.139573 2.440644 3.378639 1.074215 1.810482 7 H 2.121151 3.055870 1.071586 2.698169 2.543769 8 H 2.124927 2.433650 1.074025 3.388473 3.762251 9 C 2.955498 3.647174 2.814304 2.791105 2.860287 10 H 3.629883 4.478595 3.315543 3.287788 2.988812 11 C 2.798217 3.310403 3.290514 2.199998 2.529814 12 C 2.822747 3.340672 2.266793 3.291505 3.560352 13 H 2.851865 3.009196 2.540149 3.536020 4.079716 14 H 3.568620 4.136350 2.640338 4.135716 4.237380 15 H 2.875641 3.024073 3.563477 2.538067 3.207846 16 H 3.574363 4.130582 4.153172 2.606450 2.674444 6 7 8 9 10 6 H 0.000000 7 H 3.752793 0.000000 8 H 4.258353 1.816388 0.000000 9 C 3.571744 2.816381 3.575026 0.000000 10 H 4.114853 2.952660 4.125532 1.076168 0.000000 11 C 2.610545 3.514418 4.145987 1.393677 2.122334 12 C 4.156025 2.515967 2.657743 1.367394 2.103080 13 H 4.238384 3.150115 2.672835 2.123012 3.056279 14 H 5.084049 2.629914 2.792759 2.124322 2.430648 15 H 2.688044 4.063919 4.252514 2.133904 3.062502 16 H 2.774830 4.215970 5.090917 2.140244 2.443669 11 12 13 14 15 11 C 0.000000 12 C 2.417203 0.000000 13 H 2.702910 1.072044 0.000000 14 H 3.387463 1.073637 1.815097 0.000000 15 H 1.073259 2.701501 2.545457 3.760502 0.000000 16 H 1.074076 3.378680 3.756425 4.258291 1.810960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447769 -0.008189 -0.308139 2 1 0 1.821451 -0.002317 -1.317006 3 6 0 1.101276 -1.207387 0.251084 4 6 0 1.070425 1.210104 0.254611 5 1 0 0.912920 1.272273 1.314213 6 1 0 1.375130 2.128026 -0.212841 7 1 0 0.872389 -1.271108 1.295999 8 1 0 1.382222 -2.130313 -0.220939 9 6 0 -1.442102 -0.004092 0.311213 10 1 0 -1.791995 0.000968 1.328900 11 6 0 -1.069397 1.212965 -0.256413 12 6 0 -1.108625 -1.203917 -0.253568 13 1 0 -0.906123 -1.273312 -1.304023 14 1 0 -1.374113 -2.125718 0.228611 15 1 0 -0.920988 1.272064 -1.317717 16 1 0 -1.366970 2.132535 0.212076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5564641 3.5999516 2.3045164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0027538467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000082 -0.000219 0.000981 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.614177166 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654805 0.000664257 0.000268677 2 1 0.000094212 -0.000065905 -0.000038834 3 6 0.003885697 0.000260446 -0.000589256 4 6 0.021963517 0.000099717 -0.005720219 5 1 -0.000226736 0.000161079 0.000108070 6 1 -0.000032939 0.000131989 0.000003407 7 1 -0.001227647 -0.000200561 -0.000134230 8 1 0.000669409 0.000208743 -0.000497438 9 6 0.001022608 0.000200957 0.000266843 10 1 0.000283015 0.000012904 0.000154347 11 6 -0.022059536 -0.000948278 0.005167432 12 6 -0.004013417 -0.000394900 0.000888922 13 1 0.000118811 -0.000017218 -0.000018373 14 1 -0.000005068 -0.000292657 -0.000066548 15 1 0.000145517 0.000129740 0.000152195 16 1 0.000037364 0.000049685 0.000055005 ------------------------------------------------------------------- Cartesian Forces: Max 0.022059536 RMS 0.004714168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014541668 RMS 0.001703184 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -7.20D-05 DEPred=-5.18D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 2.6624D+00 2.3168D-01 Trust test= 1.39D+00 RLast= 7.72D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00390 0.01204 0.01500 0.02043 0.02299 Eigenvalues --- 0.03085 0.03406 0.03701 0.03925 0.04501 Eigenvalues --- 0.04712 0.04832 0.05615 0.05670 0.06475 Eigenvalues --- 0.07045 0.07312 0.07446 0.07808 0.08272 Eigenvalues --- 0.08377 0.10264 0.12085 0.13001 0.15335 Eigenvalues --- 0.16334 0.33184 0.33567 0.33935 0.34150 Eigenvalues --- 0.34781 0.37195 0.37206 0.37232 0.37241 Eigenvalues --- 0.37357 0.38804 0.39797 0.44293 0.50816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.97334421D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96845 -0.91602 -0.37128 0.56677 -0.24792 Iteration 1 RMS(Cart)= 0.00455908 RMS(Int)= 0.00027739 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00027637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027637 Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00005411 Iteration 2 RMS(Cart)= 0.00002187 RMS(Int)= 0.00006047 Iteration 3 RMS(Cart)= 0.00001148 RMS(Int)= 0.00006801 Iteration 4 RMS(Cart)= 0.00000603 RMS(Int)= 0.00007278 Iteration 5 RMS(Cart)= 0.00000317 RMS(Int)= 0.00007546 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00007692 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00007769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00003 0.00005 0.00012 0.00017 2.03326 R2 2.58476 -0.00012 0.00174 0.00009 0.00191 2.58666 R3 2.63433 0.00021 -0.00211 0.00004 -0.00195 2.63238 R4 2.02500 0.00010 0.00076 -0.00004 0.00070 2.02570 R5 2.02961 0.00012 -0.00101 0.00038 -0.00048 2.02913 R6 4.28362 -0.00412 0.00000 0.00000 -0.00001 4.28360 R7 2.02776 0.00105 0.00005 0.00047 0.00042 2.02818 R8 2.02997 0.00003 -0.00020 0.00012 -0.00008 2.02989 R9 4.15739 -0.01454 0.00000 0.00000 0.00001 4.15740 R10 5.05397 -0.00496 0.00431 0.00027 0.00434 5.05830 R11 5.57972 -0.00054 0.02596 0.01132 0.03733 5.61705 R12 5.27755 -0.00111 -0.00999 -0.00483 -0.01436 5.26319 R13 2.03366 0.00007 0.00008 -0.00026 -0.00016 2.03350 R14 2.63367 0.00015 -0.00254 0.00072 -0.00189 2.63178 R15 2.58400 0.00011 0.00240 -0.00005 0.00246 2.58646 R16 2.02817 0.00005 0.00016 0.00006 0.00022 2.02839 R17 2.02971 0.00101 -0.00109 0.00109 -0.00005 2.02966 R18 2.02587 0.00003 0.00078 -0.00045 0.00032 2.02619 R19 2.02888 0.00061 -0.00048 0.00070 0.00023 2.02911 A1 2.06708 -0.00007 -0.00081 -0.00026 -0.00125 2.06583 A2 2.05759 -0.00011 0.00144 -0.00082 0.00040 2.05799 A3 2.13246 0.00017 -0.00226 0.00090 -0.00105 2.13141 A4 2.10008 -0.00005 -0.00309 0.00261 -0.00032 2.09976 A5 2.10301 0.00047 0.00263 -0.00085 0.00118 2.10419 A6 1.72602 -0.00153 0.00001 -0.00144 -0.00167 1.72435 A7 2.01898 -0.00033 -0.00070 -0.00140 -0.00197 2.01701 A8 1.57974 0.00108 0.01084 0.00407 0.01465 1.59439 A9 1.72996 0.00028 -0.00677 -0.00336 -0.00973 1.72023 A10 2.08173 -0.00129 -0.00272 0.00151 -0.00125 2.08048 A11 2.08787 -0.00001 0.00355 -0.00146 0.00237 2.09023 A12 1.74229 0.00073 0.00027 -0.00021 0.00021 1.74250 A13 2.00626 0.00022 -0.00160 0.00034 -0.00140 2.00486 A14 1.65743 0.00240 0.00139 0.00131 0.00288 1.66031 A15 1.74539 -0.00091 -0.00080 -0.00177 -0.00260 1.74279 A16 1.30449 -0.00272 -0.00304 0.00060 -0.00234 1.30215 A17 1.74974 -0.00109 -0.00840 -0.00512 -0.01392 1.73582 A18 1.23414 -0.00028 0.00691 0.00244 0.00934 1.24348 A19 2.05782 -0.00033 0.00129 -0.00130 -0.00025 2.05757 A20 2.06463 0.00027 0.00014 0.00014 0.00071 2.06534 A21 2.13272 0.00008 -0.00212 0.00122 -0.00083 2.13188 A22 1.25986 -0.00094 -0.00144 -0.00031 -0.00198 1.25788 A23 1.73591 0.00120 0.00357 0.00075 0.00445 1.74037 A24 1.66621 -0.00085 -0.00136 -0.00215 -0.00355 1.66267 A25 1.74088 0.00170 -0.00102 0.00055 -0.00038 1.74050 A26 2.08038 0.00023 -0.00131 0.00186 0.00086 2.08124 A27 2.08968 -0.00087 0.00178 -0.00079 0.00080 2.09048 A28 2.00698 -0.00036 -0.00135 -0.00068 -0.00207 2.00492 A29 1.71848 -0.00048 0.00209 0.00032 0.00218 1.72066 A30 1.60470 -0.00047 0.00221 -0.00123 0.00078 1.60548 A31 1.71103 0.00108 0.00292 0.00008 0.00320 1.71423 A32 2.10317 -0.00010 -0.00149 -0.00050 -0.00186 2.10131 A33 2.10315 -0.00003 0.00121 0.00009 0.00081 2.10396 A34 2.01661 0.00009 -0.00220 0.00071 -0.00129 2.01532 A35 1.25041 -0.00112 -0.00124 -0.00056 -0.00183 1.24858 A36 1.23257 -0.00196 -0.00065 0.00108 0.00064 1.23321 D1 2.97463 -0.00021 -0.00270 -0.00129 -0.00369 2.97094 D2 0.21728 -0.00040 0.00253 -0.00209 0.00005 0.21734 D3 -1.63556 0.00012 0.00942 0.00320 0.01250 -1.62306 D4 -0.41548 -0.00024 -0.01038 -0.00225 -0.01239 -0.42787 D5 3.11036 -0.00043 -0.00516 -0.00304 -0.00865 3.10171 D6 1.25752 0.00009 0.00174 0.00225 0.00380 1.26132 D7 -2.89637 0.00151 -0.00629 0.00018 -0.00597 -2.90234 D8 -0.25990 -0.00078 -0.00794 0.00112 -0.00700 -0.26690 D9 1.61695 -0.00140 -0.00735 -0.00168 -0.00914 1.60780 D10 0.49246 0.00153 0.00166 0.00106 0.00291 0.49537 D11 3.12893 -0.00076 0.00001 0.00200 0.00189 3.13081 D12 -1.27742 -0.00138 0.00060 -0.00080 -0.00026 -1.27767 D13 1.29115 -0.00141 0.01033 0.00115 0.01175 1.30290 D14 -2.21700 -0.00106 0.00631 0.00197 0.00883 -2.20818 D15 -0.46505 -0.00026 0.00410 0.00009 0.00497 -0.46009 D16 -2.20514 0.00134 0.00440 0.00386 0.00917 -2.19597 D17 1.30367 0.00111 0.01008 0.00225 0.01244 1.31611 D18 -0.35446 -0.00018 0.00127 -0.00039 0.00115 -0.35331 D19 -0.95882 0.00030 -0.00295 -0.00100 -0.00359 -0.96241 D20 1.15708 0.00004 -0.00342 -0.00171 -0.00505 1.15203 D21 -3.09914 0.00017 -0.00456 -0.00120 -0.00588 -3.10502 D22 1.15004 0.00029 -0.00408 0.00227 -0.00130 1.14875 D23 -3.01724 0.00003 -0.00454 0.00156 -0.00276 -3.01999 D24 -0.99028 0.00015 -0.00568 0.00207 -0.00359 -0.99386 D25 -3.10638 0.00017 -0.00305 0.00130 -0.00156 -3.10794 D26 -0.99048 -0.00009 -0.00351 0.00059 -0.00302 -0.99350 D27 1.03648 0.00004 -0.00465 0.00110 -0.00385 1.03263 D28 -2.16939 -0.00286 -0.00121 0.00030 -0.00148 -2.17088 D29 1.45465 -0.00064 -0.00126 -0.00007 -0.00156 1.45309 D30 -0.35101 -0.00086 -0.00068 0.00119 0.00020 -0.35082 D31 0.96375 0.00011 -0.00022 -0.00305 -0.00320 0.96055 D32 -1.14543 -0.00017 0.00029 -0.00460 -0.00413 -1.14956 D33 3.10348 0.00008 0.00235 -0.00349 -0.00108 3.10240 D34 -1.14593 0.00069 0.00223 -0.00490 -0.00268 -1.14861 D35 3.02807 0.00041 0.00274 -0.00645 -0.00361 3.02446 D36 0.99379 0.00065 0.00479 -0.00534 -0.00056 0.99323 D37 3.10497 0.00005 0.00401 -0.00524 -0.00144 3.10353 D38 0.99579 -0.00023 0.00452 -0.00679 -0.00237 0.99342 D39 -1.03849 0.00002 0.00658 -0.00568 0.00068 -1.03781 D40 0.83874 -0.00129 0.00360 -0.00477 -0.00111 0.83763 D41 0.00543 -0.00054 -0.00855 -0.00014 -0.00881 -0.00338 D42 0.86693 -0.00054 -0.00228 0.00168 -0.00132 0.86561 D43 -1.90195 0.00052 0.00442 -0.00027 0.00447 -1.89748 D44 0.99326 0.00065 0.00277 0.00012 0.00274 0.99600 D45 1.59335 0.00041 0.00375 0.00286 0.00644 1.59979 D46 -2.91384 0.00020 0.00408 0.00131 0.00520 -2.90864 D47 -0.27458 -0.00210 0.00211 0.00199 0.00372 -0.27085 D48 -1.29166 0.00025 0.00542 0.00263 0.00802 -1.28365 D49 0.48433 0.00003 0.00575 0.00108 0.00677 0.49110 D50 3.12360 -0.00227 0.00378 0.00176 0.00530 3.12889 D51 -1.61294 -0.00132 -0.00201 -0.00077 -0.00294 -1.61588 D52 2.97169 -0.00045 -0.00557 0.00060 -0.00478 2.96691 D53 0.21223 -0.00034 0.00346 -0.00044 0.00257 0.21480 D54 1.27111 -0.00123 -0.00360 -0.00074 -0.00465 1.26646 D55 -0.42744 -0.00036 -0.00716 0.00063 -0.00649 -0.43394 D56 3.09628 -0.00025 0.00187 -0.00041 0.00086 3.09714 D57 -0.36305 -0.00091 -0.00045 0.00144 0.00057 -0.36248 D58 1.50212 0.00132 0.00380 0.00242 0.00597 1.50809 D59 -2.12165 -0.00071 0.00191 0.00378 0.00532 -2.11633 D60 -0.35150 -0.00023 -0.00058 -0.00091 -0.00085 -0.35236 D61 -2.18080 -0.00034 -0.00558 -0.00137 -0.00579 -2.18659 D62 1.32489 -0.00020 0.00300 -0.00212 0.00136 1.32625 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.028283 0.001800 NO RMS Displacement 0.004573 0.001200 NO Predicted change in Energy=-2.237311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.756779 -1.149010 7.433433 2 1 0 -6.658722 -1.947296 8.148137 3 6 0 -6.884981 -1.473349 6.109804 4 6 0 -6.449502 0.143282 7.852951 5 1 0 -6.745190 0.975856 7.243612 6 1 0 -6.367694 0.357949 8.902272 7 1 0 -7.140242 -0.720529 5.390640 8 1 0 -7.086476 -2.485329 5.812691 9 6 0 -4.430303 -0.101390 5.935489 10 1 0 -4.535611 0.702366 5.227789 11 6 0 -4.325866 0.228005 7.284618 12 6 0 -4.699595 -1.375994 5.515731 13 1 0 -4.454774 -2.214883 6.136999 14 1 0 -4.814825 -1.593482 4.470560 15 1 0 -4.006766 -0.520989 7.984131 16 1 0 -4.101582 1.238548 7.571123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075954 0.000000 3 C 1.368804 2.104904 0.000000 4 C 1.392994 2.121656 2.416960 0.000000 5 H 2.133359 3.061120 2.702529 1.073268 0.000000 6 H 2.140047 2.442861 3.379218 1.074174 1.809825 7 H 2.122178 3.056240 1.071957 2.699308 2.543087 8 H 2.126323 2.434493 1.073769 3.387918 3.760826 9 C 2.958688 3.642668 2.817464 2.795298 2.868858 10 H 3.636763 4.478475 3.321329 3.296518 3.003427 11 C 2.797795 3.304515 3.289964 2.200003 2.532605 12 C 2.821544 3.330784 2.266785 3.291348 3.563878 13 H 2.848868 2.995607 2.540968 3.533323 4.080613 14 H 3.570344 4.129130 2.643312 4.138730 4.244717 15 H 2.874065 3.015646 3.564297 2.534842 3.207472 16 H 3.573439 4.125713 4.151765 2.606101 2.676739 6 7 8 9 10 6 H 0.000000 7 H 3.753865 0.000000 8 H 4.259857 1.815361 0.000000 9 C 3.572992 2.832660 3.571204 0.000000 10 H 4.120312 2.972415 4.124370 1.076083 0.000000 11 C 2.608208 3.522439 4.141222 1.392679 2.121215 12 C 4.154247 2.530225 2.648776 1.368697 2.104610 13 H 4.233846 3.162575 2.665365 2.123218 3.056720 14 H 5.085229 2.648803 2.785158 2.126080 2.433573 15 H 2.681323 4.072429 4.249517 2.133630 3.061649 16 H 2.771764 4.222078 5.086151 2.139810 2.442762 11 12 13 14 15 11 C 0.000000 12 C 2.416909 0.000000 13 H 2.702100 1.072215 0.000000 14 H 3.387598 1.073761 1.814606 0.000000 15 H 1.073376 2.702599 2.545954 3.761434 0.000000 16 H 1.074051 3.379066 3.756014 4.259413 1.809844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447730 -0.009432 -0.309448 2 1 0 1.810974 -0.006588 -1.322228 3 6 0 1.100826 -1.207874 0.253596 4 6 0 1.073097 1.208927 0.252410 5 1 0 0.921327 1.271854 1.313028 6 1 0 1.374611 2.127327 -0.216078 7 1 0 0.885617 -1.270957 1.301831 8 1 0 1.371794 -2.132527 -0.220294 9 6 0 -1.445261 -0.002759 0.310546 10 1 0 -1.800365 0.001896 1.326338 11 6 0 -1.067996 1.213523 -0.253267 12 6 0 -1.108311 -1.203049 -0.254343 13 1 0 -0.905041 -1.270165 -1.304972 14 1 0 -1.377735 -2.125992 0.223726 15 1 0 -0.918440 1.275736 -1.314351 16 1 0 -1.363255 2.133390 0.216043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569387 3.5968838 2.3035041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9650493080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000280 0.000484 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.614219549 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018886 -0.000067407 -0.000342155 2 1 -0.000052873 0.000003008 0.000009048 3 6 0.004315076 0.000279854 -0.000489109 4 6 0.021086067 0.000872744 -0.005727585 5 1 0.000021053 0.000141213 0.000080009 6 1 -0.000016700 -0.000077504 0.000064790 7 1 -0.000468763 -0.000151683 -0.000120732 8 1 0.000229326 0.000021757 -0.000243274 9 6 0.000158385 -0.000356725 -0.000219134 10 1 0.000122395 -0.000046909 0.000038954 11 6 -0.021181136 -0.000933118 0.005904345 12 6 -0.004099721 0.000201970 0.001089716 13 1 -0.000102979 0.000015715 -0.000010749 14 1 -0.000070945 -0.000113686 -0.000012099 15 1 0.000024274 0.000066543 0.000049101 16 1 0.000055427 0.000144228 -0.000071128 ------------------------------------------------------------------- Cartesian Forces: Max 0.021181136 RMS 0.004565156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014385567 RMS 0.001690259 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.24D-05 DEPred=-2.24D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 2.6624D+00 1.9269D-01 Trust test= 1.89D+00 RLast= 6.42D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00375 0.00982 0.01582 0.01902 0.02198 Eigenvalues --- 0.02926 0.03152 0.03659 0.03951 0.04305 Eigenvalues --- 0.04719 0.04803 0.05596 0.05631 0.06534 Eigenvalues --- 0.07054 0.07283 0.07501 0.07794 0.08250 Eigenvalues --- 0.08328 0.10071 0.12268 0.12976 0.15296 Eigenvalues --- 0.16331 0.33264 0.33571 0.33894 0.34342 Eigenvalues --- 0.34608 0.37181 0.37209 0.37232 0.37238 Eigenvalues --- 0.37429 0.39494 0.41107 0.44326 0.51979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.24087221D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44784 -0.56610 0.12172 0.02177 -0.02522 Iteration 1 RMS(Cart)= 0.00216156 RMS(Int)= 0.00003460 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00003423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003423 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00000 0.00007 0.00000 0.00007 2.03333 R2 2.58666 -0.00059 0.00070 -0.00104 -0.00034 2.58632 R3 2.63238 0.00064 -0.00042 0.00019 -0.00024 2.63214 R4 2.02570 -0.00003 0.00020 0.00013 0.00034 2.02604 R5 2.02913 0.00019 -0.00002 0.00002 0.00001 2.02914 R6 4.28360 -0.00455 -0.00001 0.00000 0.00000 4.28361 R7 2.02818 0.00097 0.00025 0.00007 0.00032 2.02851 R8 2.02989 0.00005 0.00003 0.00006 0.00009 2.02998 R9 4.15740 -0.01439 0.00000 0.00000 0.00000 4.15740 R10 5.05830 -0.00489 0.00492 -0.00108 0.00386 5.06216 R11 5.61705 -0.00092 0.01836 0.00455 0.02287 5.63993 R12 5.26319 -0.00111 -0.00039 -0.00346 -0.00380 5.25938 R13 2.03350 0.00018 -0.00009 -0.00004 -0.00012 2.03338 R14 2.63178 0.00063 -0.00025 0.00038 0.00014 2.63192 R15 2.58646 -0.00039 0.00087 -0.00099 -0.00009 2.58637 R16 2.02839 -0.00001 0.00010 -0.00008 0.00003 2.02841 R17 2.02966 0.00105 0.00019 0.00013 0.00034 2.03000 R18 2.02619 -0.00004 0.00002 -0.00005 -0.00003 2.02617 R19 2.02911 0.00052 0.00022 -0.00010 0.00015 2.02926 A1 2.06583 -0.00001 -0.00073 0.00005 -0.00067 2.06517 A2 2.05799 -0.00017 -0.00020 -0.00013 -0.00033 2.05766 A3 2.13141 0.00021 0.00034 0.00031 0.00062 2.13203 A4 2.09976 -0.00001 0.00034 0.00036 0.00071 2.10048 A5 2.10419 0.00035 -0.00013 0.00072 0.00057 2.10476 A6 1.72435 -0.00151 -0.00047 -0.00035 -0.00085 1.72350 A7 2.01701 -0.00027 -0.00084 -0.00082 -0.00167 2.01534 A8 1.59439 0.00086 0.00480 0.00120 0.00597 1.60035 A9 1.72023 0.00054 -0.00245 -0.00155 -0.00396 1.71626 A10 2.08048 -0.00117 -0.00040 0.00157 0.00119 2.08167 A11 2.09023 -0.00012 0.00050 -0.00130 -0.00082 2.08941 A12 1.74250 0.00063 -0.00004 -0.00064 -0.00071 1.74179 A13 2.00486 0.00029 -0.00057 0.00027 -0.00028 2.00458 A14 1.66031 0.00233 0.00188 -0.00016 0.00171 1.66203 A15 1.74279 -0.00088 -0.00085 -0.00021 -0.00107 1.74171 A16 1.30215 -0.00261 -0.00152 0.00074 -0.00077 1.30138 A17 1.73582 -0.00089 -0.00572 -0.00202 -0.00774 1.72808 A18 1.24348 -0.00056 0.00191 0.00120 0.00310 1.24658 A19 2.05757 -0.00024 -0.00050 0.00029 -0.00026 2.05731 A20 2.06534 0.00027 0.00029 -0.00068 -0.00036 2.06498 A21 2.13188 0.00002 0.00026 0.00041 0.00061 2.13249 A22 1.25788 -0.00107 -0.00181 -0.00014 -0.00197 1.25591 A23 1.74037 0.00098 0.00158 -0.00028 0.00123 1.74160 A24 1.66267 -0.00081 -0.00124 -0.00031 -0.00153 1.66114 A25 1.74050 0.00176 0.00083 0.00027 0.00110 1.74160 A26 2.08124 0.00021 0.00050 0.00057 0.00106 2.08231 A27 2.09048 -0.00086 -0.00003 -0.00092 -0.00093 2.08955 A28 2.00492 -0.00029 -0.00108 0.00053 -0.00055 2.00437 A29 1.72066 -0.00029 0.00143 0.00043 0.00184 1.72250 A30 1.60548 -0.00060 -0.00077 -0.00134 -0.00213 1.60335 A31 1.71423 0.00102 0.00195 -0.00040 0.00156 1.71578 A32 2.10131 -0.00010 -0.00056 0.00008 -0.00047 2.10084 A33 2.10396 -0.00008 -0.00008 0.00056 0.00044 2.10439 A34 2.01532 0.00014 -0.00035 -0.00018 -0.00050 2.01482 A35 1.24858 -0.00106 -0.00191 0.00027 -0.00163 1.24695 A36 1.23321 -0.00201 -0.00053 0.00036 -0.00020 1.23301 D1 2.97094 -0.00021 -0.00202 -0.00184 -0.00384 2.96710 D2 0.21734 -0.00033 0.00015 -0.00242 -0.00231 0.21503 D3 -1.62306 -0.00011 0.00343 -0.00056 0.00285 -1.62021 D4 -0.42787 -0.00007 -0.00474 -0.00080 -0.00556 -0.43343 D5 3.10171 -0.00020 -0.00258 -0.00138 -0.00403 3.09768 D6 1.26132 0.00003 0.00071 0.00048 0.00113 1.26244 D7 -2.90234 0.00145 -0.00109 -0.00044 -0.00156 -2.90390 D8 -0.26690 -0.00065 -0.00227 0.00082 -0.00145 -0.26835 D9 1.60780 -0.00134 -0.00317 -0.00032 -0.00350 1.60430 D10 0.49537 0.00130 0.00170 -0.00150 0.00020 0.49557 D11 3.13081 -0.00081 0.00051 -0.00024 0.00031 3.13113 D12 -1.27767 -0.00150 -0.00039 -0.00138 -0.00174 -1.27941 D13 1.30290 -0.00144 0.00334 0.00054 0.00390 1.30680 D14 -2.20818 -0.00119 0.00144 0.00141 0.00289 -2.20529 D15 -0.46009 -0.00020 0.00098 0.00018 0.00121 -0.45888 D16 -2.19597 0.00114 0.00225 0.00108 0.00346 -2.19252 D17 1.31611 0.00097 0.00408 0.00029 0.00444 1.32055 D18 -0.35331 -0.00021 0.00007 -0.00013 0.00001 -0.35330 D19 -0.96241 0.00031 0.00038 0.00096 0.00137 -0.96104 D20 1.15203 0.00005 -0.00013 0.00083 0.00071 1.15274 D21 -3.10502 0.00020 -0.00036 0.00037 -0.00001 -3.10503 D22 1.14875 0.00029 0.00160 0.00151 0.00316 1.15191 D23 -3.01999 0.00003 0.00109 0.00139 0.00250 -3.01750 D24 -0.99386 0.00018 0.00086 0.00092 0.00178 -0.99209 D25 -3.10794 0.00022 0.00134 0.00074 0.00212 -3.10582 D26 -0.99350 -0.00004 0.00083 0.00062 0.00146 -0.99204 D27 1.03263 0.00011 0.00060 0.00015 0.00073 1.03337 D28 -2.17088 -0.00270 -0.00078 0.00093 0.00025 -2.17063 D29 1.45309 -0.00060 0.00007 0.00020 0.00032 1.45341 D30 -0.35082 -0.00084 0.00022 0.00046 0.00073 -0.35009 D31 0.96055 0.00016 -0.00087 0.00047 -0.00039 0.96016 D32 -1.14956 -0.00006 -0.00137 0.00001 -0.00137 -1.15092 D33 3.10240 0.00010 -0.00014 -0.00051 -0.00065 3.10175 D34 -1.14861 0.00065 -0.00095 -0.00098 -0.00192 -1.15053 D35 3.02446 0.00043 -0.00145 -0.00144 -0.00289 3.02157 D36 0.99323 0.00059 -0.00023 -0.00196 -0.00217 0.99106 D37 3.10353 -0.00004 -0.00067 -0.00118 -0.00184 3.10169 D38 0.99342 -0.00026 -0.00118 -0.00164 -0.00281 0.99061 D39 -1.03781 -0.00010 0.00005 -0.00216 -0.00209 -1.03990 D40 0.83763 -0.00133 -0.00088 -0.00158 -0.00248 0.83514 D41 -0.00338 -0.00053 -0.00189 -0.00027 -0.00218 -0.00556 D42 0.86561 -0.00055 0.00062 0.00063 0.00120 0.86682 D43 -1.89748 0.00033 0.00065 -0.00012 0.00052 -1.89696 D44 0.99600 0.00058 0.00056 0.00003 0.00055 0.99655 D45 1.59979 0.00045 0.00310 0.00004 0.00313 1.60292 D46 -2.90864 0.00014 0.00272 -0.00033 0.00238 -2.90626 D47 -0.27085 -0.00200 0.00108 0.00023 0.00133 -0.26953 D48 -1.28365 0.00016 0.00318 0.00005 0.00325 -1.28040 D49 0.49110 -0.00014 0.00280 -0.00032 0.00250 0.49361 D50 3.12889 -0.00229 0.00116 0.00024 0.00145 3.13035 D51 -1.61588 -0.00139 -0.00248 -0.00085 -0.00334 -1.61922 D52 2.96691 -0.00048 -0.00232 0.00046 -0.00184 2.96507 D53 0.21480 -0.00038 0.00079 -0.00088 -0.00013 0.21467 D54 1.26646 -0.00117 -0.00269 -0.00072 -0.00345 1.26300 D55 -0.43394 -0.00026 -0.00253 0.00058 -0.00195 -0.43588 D56 3.09714 -0.00016 0.00058 -0.00075 -0.00024 3.09690 D57 -0.36248 -0.00088 0.00030 0.00043 0.00080 -0.36168 D58 1.50809 0.00114 0.00273 -0.00006 0.00267 1.51076 D59 -2.11633 -0.00077 0.00157 0.00051 0.00212 -2.11422 D60 -0.35236 -0.00024 -0.00057 -0.00033 -0.00085 -0.35320 D61 -2.18659 -0.00053 -0.00356 -0.00076 -0.00421 -2.19080 D62 1.32625 -0.00038 -0.00055 -0.00208 -0.00258 1.32367 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.014232 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-5.795789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.756390 -1.148557 7.432998 2 1 0 -6.655065 -1.947082 8.147038 3 6 0 -6.885861 -1.473204 6.109756 4 6 0 -6.449969 0.143734 7.852716 5 1 0 -6.746836 0.977228 7.244908 6 1 0 -6.367134 0.357118 8.902267 7 1 0 -7.147773 -0.722181 5.390841 8 1 0 -7.083031 -2.485934 5.812272 9 6 0 -4.428519 -0.101919 5.935745 10 1 0 -4.529971 0.701833 5.227572 11 6 0 -4.326159 0.228028 7.284973 12 6 0 -4.700560 -1.375692 5.515387 13 1 0 -4.457886 -2.215053 6.136834 14 1 0 -4.814249 -1.593294 4.469991 15 1 0 -4.008696 -0.520077 7.986202 16 1 0 -4.100809 1.238806 7.570479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.368623 2.104364 0.000000 4 C 1.392866 2.121368 2.417107 0.000000 5 H 2.134112 3.061675 2.704167 1.073440 0.000000 6 H 2.139470 2.441846 3.378946 1.074221 1.809848 7 H 2.122588 3.056103 1.072134 2.701401 2.546822 8 H 2.126504 2.434060 1.073775 3.388117 3.762840 9 C 2.959087 3.640323 2.819438 2.796674 2.872814 10 H 3.639338 4.478398 3.325545 3.299886 3.009979 11 C 2.796948 3.301221 3.290501 2.200001 2.534281 12 C 2.820506 3.327486 2.266787 3.291230 3.565771 13 H 2.846150 2.990037 2.538923 3.532212 4.081394 14 H 3.570589 4.127280 2.644773 4.139526 4.247663 15 H 2.872428 3.010893 3.564769 2.533431 3.207623 16 H 3.573585 4.123897 4.152737 2.607180 2.678782 6 7 8 9 10 6 H 0.000000 7 H 3.755581 0.000000 8 H 4.259521 1.814558 0.000000 9 C 3.573401 2.841828 3.570042 0.000000 10 H 4.122788 2.984520 4.125754 1.076019 0.000000 11 C 2.607275 3.528759 4.139418 1.392753 2.121068 12 C 4.153439 2.536029 2.645174 1.368650 2.104292 13 H 4.231892 3.165543 2.658966 2.122883 3.056170 14 H 5.085335 2.655586 2.783145 2.126363 2.433588 15 H 2.677849 4.078057 4.247599 2.134358 3.061834 16 H 2.772591 4.228508 5.085137 2.139461 2.441665 11 12 13 14 15 11 C 0.000000 12 C 2.417339 0.000000 13 H 2.702632 1.072200 0.000000 14 H 3.388152 1.073838 1.814371 0.000000 15 H 1.073390 2.704751 2.548505 3.763569 0.000000 16 H 1.074229 3.379157 3.756592 4.259438 1.809691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447016 -0.007919 -0.309644 2 1 0 1.806782 -0.004648 -1.323705 3 6 0 1.102838 -1.206930 0.253421 4 6 0 1.072213 1.209983 0.252774 5 1 0 0.922210 1.274120 1.313744 6 1 0 1.372103 2.128237 -0.217147 7 1 0 0.894458 -1.272529 1.303063 8 1 0 1.370703 -2.131280 -0.222833 9 6 0 -1.446537 -0.004119 0.309654 10 1 0 -1.804937 0.000333 1.324222 11 6 0 -1.068884 1.212713 -0.252893 12 6 0 -1.106549 -1.204333 -0.253460 13 1 0 -0.901478 -1.271633 -1.303712 14 1 0 -1.376342 -2.127595 0.223958 15 1 0 -0.917786 1.276800 -1.313660 16 1 0 -1.366293 2.131825 0.216946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561041 3.5963676 2.3028424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9485714256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000076 -0.000508 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.614227156 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019147 -0.000163093 -0.000256189 2 1 -0.000028820 0.000041060 0.000035663 3 6 0.004209912 0.000208602 -0.000906435 4 6 0.021017631 0.001019139 -0.005599214 5 1 0.000076593 -0.000018074 0.000053123 6 1 -0.000021666 -0.000036694 0.000038941 7 1 -0.000078707 -0.000065226 -0.000064395 8 1 0.000081500 -0.000011962 -0.000076848 9 6 -0.000069097 -0.000228522 -0.000218020 10 1 0.000060832 0.000012699 0.000033747 11 6 -0.021050150 -0.000784210 0.005907719 12 6 -0.004040031 0.000028060 0.001127851 13 1 -0.000112938 -0.000018303 -0.000006967 14 1 -0.000095609 -0.000036976 0.000032442 15 1 0.000023420 0.000014359 -0.000038573 16 1 0.000007983 0.000039142 -0.000062845 ------------------------------------------------------------------- Cartesian Forces: Max 0.021050150 RMS 0.004539679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014356590 RMS 0.001687381 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.61D-06 DEPred=-5.80D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 2.6624D+00 9.7050D-02 Trust test= 1.31D+00 RLast= 3.23D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00360 0.00892 0.01478 0.01770 0.02154 Eigenvalues --- 0.02919 0.03140 0.03668 0.03988 0.04279 Eigenvalues --- 0.04778 0.04813 0.05488 0.05638 0.06498 Eigenvalues --- 0.07054 0.07193 0.07466 0.07843 0.08207 Eigenvalues --- 0.08313 0.10168 0.12160 0.13005 0.15349 Eigenvalues --- 0.16307 0.33178 0.33569 0.33846 0.34134 Eigenvalues --- 0.34662 0.37171 0.37194 0.37234 0.37241 Eigenvalues --- 0.37440 0.39403 0.40045 0.44334 0.52564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09525955D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47559 -0.55989 0.02691 0.05497 0.00243 Iteration 1 RMS(Cart)= 0.00084548 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000464 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00001 0.00001 -0.00001 0.00000 2.03334 R2 2.58632 -0.00045 -0.00041 -0.00001 -0.00041 2.58591 R3 2.63214 0.00069 0.00029 0.00016 0.00045 2.63258 R4 2.02604 -0.00009 0.00007 0.00006 0.00014 2.02618 R5 2.02914 0.00018 0.00011 -0.00004 0.00006 2.02920 R6 4.28361 -0.00460 0.00000 0.00000 0.00000 4.28361 R7 2.02851 0.00087 0.00015 -0.00031 -0.00016 2.02835 R8 2.02998 0.00003 0.00009 0.00002 0.00011 2.03009 R9 4.15740 -0.01436 0.00000 0.00000 0.00000 4.15740 R10 5.06216 -0.00493 0.00093 -0.00073 0.00021 5.06238 R11 5.63993 -0.00105 0.00511 0.00122 0.00632 5.64625 R12 5.25938 -0.00109 -0.00062 -0.00180 -0.00242 5.25697 R13 2.03338 0.00025 -0.00005 0.00000 -0.00005 2.03333 R14 2.63192 0.00061 0.00053 0.00005 0.00057 2.63249 R15 2.58637 -0.00026 -0.00036 -0.00006 -0.00042 2.58596 R16 2.02841 -0.00003 0.00000 -0.00009 -0.00008 2.02833 R17 2.03000 0.00096 0.00025 -0.00017 0.00008 2.03008 R18 2.02617 -0.00002 -0.00007 0.00005 -0.00002 2.02614 R19 2.02926 0.00046 0.00009 -0.00010 -0.00001 2.02925 A1 2.06517 0.00004 -0.00028 0.00027 -0.00002 2.06515 A2 2.05766 -0.00019 -0.00035 -0.00054 -0.00089 2.05677 A3 2.13203 0.00019 0.00067 0.00025 0.00094 2.13297 A4 2.10048 -0.00002 0.00047 0.00038 0.00085 2.10133 A5 2.10476 0.00028 0.00022 -0.00011 0.00012 2.10488 A6 1.72350 -0.00151 -0.00013 -0.00004 -0.00017 1.72333 A7 2.01534 -0.00020 -0.00070 -0.00003 -0.00074 2.01459 A8 1.60035 0.00079 0.00086 0.00002 0.00087 1.60122 A9 1.71626 0.00061 -0.00072 -0.00060 -0.00131 1.71495 A10 2.08167 -0.00121 0.00079 -0.00017 0.00062 2.08229 A11 2.08941 -0.00010 -0.00085 0.00013 -0.00071 2.08870 A12 1.74179 0.00065 -0.00008 -0.00006 -0.00014 1.74165 A13 2.00458 0.00031 -0.00014 0.00011 -0.00003 2.00455 A14 1.66203 0.00230 0.00047 -0.00030 0.00017 1.66219 A15 1.74171 -0.00086 0.00007 0.00021 0.00027 1.74199 A16 1.30138 -0.00258 0.00025 0.00028 0.00053 1.30191 A17 1.72808 -0.00076 -0.00172 -0.00031 -0.00202 1.72606 A18 1.24658 -0.00064 0.00044 0.00032 0.00075 1.24733 A19 2.05731 -0.00025 -0.00029 -0.00030 -0.00059 2.05671 A20 2.06498 0.00031 -0.00040 0.00039 0.00001 2.06498 A21 2.13249 0.00000 0.00061 -0.00001 0.00060 2.13309 A22 1.25591 -0.00111 -0.00034 -0.00031 -0.00065 1.25526 A23 1.74160 0.00097 0.00021 0.00000 0.00021 1.74181 A24 1.66114 -0.00080 -0.00003 0.00032 0.00029 1.66143 A25 1.74160 0.00177 0.00073 -0.00002 0.00071 1.74232 A26 2.08231 0.00019 0.00049 -0.00036 0.00013 2.08244 A27 2.08955 -0.00087 -0.00075 -0.00013 -0.00087 2.08868 A28 2.00437 -0.00026 -0.00018 0.00035 0.00017 2.00454 A29 1.72250 -0.00029 0.00062 0.00003 0.00064 1.72314 A30 1.60335 -0.00059 -0.00108 -0.00074 -0.00182 1.60152 A31 1.71578 0.00098 0.00016 -0.00056 -0.00041 1.71538 A32 2.10084 -0.00006 0.00000 0.00051 0.00051 2.10135 A33 2.10439 -0.00012 0.00019 0.00005 0.00025 2.10464 A34 2.01482 0.00015 -0.00011 -0.00008 -0.00019 2.01463 A35 1.24695 -0.00104 -0.00031 0.00031 0.00000 1.24695 A36 1.23301 -0.00203 0.00001 -0.00001 0.00000 1.23302 D1 2.96710 -0.00012 -0.00139 -0.00003 -0.00142 2.96568 D2 0.21503 -0.00028 -0.00122 -0.00073 -0.00195 0.21308 D3 -1.62021 -0.00012 -0.00034 0.00005 -0.00030 -1.62051 D4 -0.43343 0.00001 -0.00122 -0.00021 -0.00142 -0.43486 D5 3.09768 -0.00015 -0.00105 -0.00091 -0.00195 3.09573 D6 1.26244 0.00002 -0.00017 -0.00013 -0.00030 1.26214 D7 -2.90390 0.00148 0.00075 -0.00040 0.00035 -2.90355 D8 -0.26835 -0.00063 0.00029 -0.00021 0.00008 -0.26827 D9 1.60430 -0.00129 0.00001 0.00005 0.00006 1.60436 D10 0.49557 0.00130 0.00057 -0.00034 0.00023 0.49580 D11 3.13113 -0.00080 0.00011 -0.00015 -0.00004 3.13108 D12 -1.27941 -0.00146 -0.00016 0.00011 -0.00006 -1.27947 D13 1.30680 -0.00152 0.00036 -0.00029 0.00009 1.30688 D14 -2.20529 -0.00127 0.00038 0.00035 0.00076 -2.20453 D15 -0.45888 -0.00022 -0.00008 -0.00031 -0.00037 -0.45925 D16 -2.19252 0.00111 0.00044 0.00026 0.00070 -2.19182 D17 1.32055 0.00093 0.00036 -0.00049 -0.00014 1.32041 D18 -0.35330 -0.00022 -0.00011 -0.00021 -0.00032 -0.35362 D19 -0.96104 0.00027 0.00093 0.00012 0.00105 -0.95999 D20 1.15274 0.00005 0.00080 0.00049 0.00129 1.15403 D21 -3.10503 0.00020 0.00052 0.00022 0.00073 -3.10430 D22 1.15191 0.00022 0.00157 0.00050 0.00207 1.15398 D23 -3.01750 0.00000 0.00144 0.00087 0.00231 -3.01518 D24 -0.99209 0.00015 0.00115 0.00060 0.00175 -0.99033 D25 -3.10582 0.00022 0.00092 0.00041 0.00134 -3.10449 D26 -0.99204 0.00000 0.00079 0.00078 0.00157 -0.99047 D27 1.03337 0.00015 0.00051 0.00051 0.00101 1.03438 D28 -2.17063 -0.00269 0.00021 0.00029 0.00050 -2.17013 D29 1.45341 -0.00059 0.00087 0.00011 0.00097 1.45438 D30 -0.35009 -0.00083 0.00058 0.00000 0.00059 -0.34950 D31 0.96016 0.00016 -0.00063 -0.00011 -0.00074 0.95942 D32 -1.15092 -0.00003 -0.00118 0.00018 -0.00100 -1.15192 D33 3.10175 0.00010 -0.00113 -0.00025 -0.00138 3.10037 D34 -1.15053 0.00069 -0.00155 0.00016 -0.00139 -1.15193 D35 3.02157 0.00050 -0.00210 0.00045 -0.00165 3.01992 D36 0.99106 0.00063 -0.00205 0.00002 -0.00203 0.98903 D37 3.10169 -0.00001 -0.00153 0.00008 -0.00146 3.10024 D38 0.99061 -0.00020 -0.00208 0.00037 -0.00171 0.98890 D39 -1.03990 -0.00007 -0.00203 -0.00006 -0.00209 -1.04199 D40 0.83514 -0.00128 -0.00195 0.00012 -0.00183 0.83331 D41 -0.00556 -0.00051 0.00016 0.00063 0.00078 -0.00478 D42 0.86682 -0.00053 0.00054 0.00071 0.00125 0.86807 D43 -1.89696 0.00028 -0.00010 -0.00042 -0.00052 -1.89748 D44 0.99655 0.00055 -0.00031 -0.00008 -0.00039 0.99616 D45 1.60292 0.00048 0.00066 0.00030 0.00095 1.60387 D46 -2.90626 0.00017 0.00090 0.00057 0.00147 -2.90480 D47 -0.26953 -0.00197 -0.00010 0.00036 0.00027 -0.26926 D48 -1.28040 0.00015 0.00103 -0.00011 0.00091 -1.27949 D49 0.49361 -0.00016 0.00127 0.00016 0.00143 0.49504 D50 3.13035 -0.00230 0.00027 -0.00005 0.00023 3.13057 D51 -1.61922 -0.00136 -0.00077 -0.00022 -0.00099 -1.62022 D52 2.96507 -0.00048 0.00013 0.00052 0.00065 2.96573 D53 0.21467 -0.00040 -0.00011 -0.00087 -0.00098 0.21369 D54 1.26300 -0.00111 -0.00113 0.00009 -0.00103 1.26197 D55 -0.43588 -0.00023 -0.00023 0.00084 0.00061 -0.43527 D56 3.09690 -0.00015 -0.00047 -0.00055 -0.00102 3.09587 D57 -0.36168 -0.00088 0.00057 -0.00001 0.00055 -0.36112 D58 1.51076 0.00113 0.00104 -0.00007 0.00096 1.51172 D59 -2.11422 -0.00079 0.00028 -0.00046 -0.00018 -2.11440 D60 -0.35320 -0.00024 -0.00025 -0.00022 -0.00047 -0.35368 D61 -2.19080 -0.00049 -0.00116 0.00010 -0.00106 -2.19186 D62 1.32367 -0.00038 -0.00141 -0.00135 -0.00276 1.32091 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003748 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-9.771892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.756422 -1.148302 7.432472 2 1 0 -6.654986 -1.946499 8.146866 3 6 0 -6.886000 -1.473525 6.109606 4 6 0 -6.449994 0.144026 7.852864 5 1 0 -6.746703 0.978147 7.245989 6 1 0 -6.367457 0.356235 8.902736 7 1 0 -7.149282 -0.723691 5.389844 8 1 0 -7.081388 -2.486712 5.812389 9 6 0 -4.428013 -0.102190 5.935913 10 1 0 -4.528379 0.701785 5.227882 11 6 0 -4.326117 0.228246 7.285370 12 6 0 -4.700744 -1.375448 5.515161 13 1 0 -4.459870 -2.215435 6.136441 14 1 0 -4.814875 -1.592807 4.469767 15 1 0 -4.008381 -0.519360 7.986938 16 1 0 -4.100296 1.239283 7.569740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.368406 2.104162 0.000000 4 C 1.393104 2.121027 2.417751 0.000000 5 H 2.134633 3.061625 2.705820 1.073356 0.000000 6 H 2.139299 2.440614 3.379124 1.074279 1.809810 7 H 2.122961 3.056266 1.072206 2.703406 2.550215 8 H 2.126409 2.433810 1.073808 3.388654 3.764634 9 C 2.958974 3.639945 2.820005 2.797094 2.873978 10 H 3.639672 4.478429 3.326828 3.300641 3.011659 11 C 2.796945 3.300806 3.291115 2.199999 2.534391 12 C 2.820194 3.327316 2.266788 3.291434 3.566669 13 H 2.844753 2.988757 2.537175 3.531821 4.081626 14 H 3.569987 4.127004 2.644401 4.139511 4.248431 15 H 2.873104 3.011116 3.565879 2.533679 3.207794 16 H 3.574131 4.124163 4.153488 2.607840 2.678894 6 7 8 9 10 6 H 0.000000 7 H 3.757380 0.000000 8 H 4.259377 1.814220 0.000000 9 C 3.574022 2.844250 3.569538 0.000000 10 H 4.123852 2.987866 4.126259 1.075991 0.000000 11 C 2.607551 3.531212 4.139104 1.393056 2.120944 12 C 4.153592 2.536894 2.643997 1.368430 2.104076 13 H 4.231402 3.164750 2.655364 2.122977 3.056197 14 H 5.085321 2.655439 2.781866 2.126308 2.433509 15 H 2.677796 4.080675 4.247647 2.134672 3.061696 16 H 2.774287 4.231020 5.085099 2.139238 2.440586 11 12 13 14 15 11 C 0.000000 12 C 2.417813 0.000000 13 H 2.703609 1.072188 0.000000 14 H 3.388618 1.073834 1.814248 0.000000 15 H 1.073345 2.705907 2.550461 3.764733 0.000000 16 H 1.074271 3.379150 3.757488 4.259247 1.809787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446809 -0.006927 -0.309254 2 1 0 1.806500 -0.002795 -1.323341 3 6 0 1.104021 -1.206389 0.253170 4 6 0 1.071269 1.211140 0.252905 5 1 0 0.921359 1.276205 1.313747 6 1 0 1.371009 2.129075 -0.217866 7 1 0 0.896877 -1.273870 1.303009 8 1 0 1.371246 -2.130296 -0.224375 9 6 0 -1.446815 -0.005338 0.309183 10 1 0 -1.806132 -0.000817 1.323395 11 6 0 -1.069798 1.212258 -0.252886 12 6 0 -1.105497 -1.205291 -0.253147 13 1 0 -0.898745 -1.273192 -1.303019 14 1 0 -1.374153 -2.128719 0.224580 15 1 0 -0.919013 1.277166 -1.313603 16 1 0 -1.368880 2.130520 0.217650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547953 3.5964887 2.3022880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9357561591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000013 -0.000402 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.614228577 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005821 -0.000071040 -0.000076695 2 1 -0.000002392 -0.000001824 0.000003771 3 6 0.004085176 0.000212537 -0.001066337 4 6 0.021127607 0.000896889 -0.005621888 5 1 0.000037326 -0.000000144 -0.000013908 6 1 -0.000017603 -0.000012641 -0.000004578 7 1 0.000024029 -0.000019120 0.000013543 8 1 0.000027284 -0.000008208 -0.000006483 9 6 -0.000085275 -0.000086989 -0.000094255 10 1 0.000040401 0.000013815 -0.000006548 11 6 -0.021125154 -0.000813550 0.005741838 12 6 -0.004027700 -0.000098816 0.001132340 13 1 -0.000036088 0.000008768 0.000000011 14 1 -0.000057482 -0.000011888 0.000019953 15 1 0.000012683 -0.000010085 -0.000012430 16 1 -0.000008632 0.000002297 -0.000008336 ------------------------------------------------------------------- Cartesian Forces: Max 0.021127607 RMS 0.004550916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014410952 RMS 0.001692142 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.42D-06 DEPred=-9.77D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 2.6624D+00 3.6745D-02 Trust test= 1.45D+00 RLast= 1.22D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00930 0.01290 0.01640 0.02133 Eigenvalues --- 0.03022 0.03165 0.03679 0.03850 0.04230 Eigenvalues --- 0.04500 0.04807 0.05432 0.05638 0.06422 Eigenvalues --- 0.07058 0.07119 0.07480 0.07719 0.08281 Eigenvalues --- 0.08330 0.10168 0.12169 0.13230 0.15303 Eigenvalues --- 0.16275 0.32935 0.33607 0.33858 0.34112 Eigenvalues --- 0.34696 0.36564 0.37179 0.37229 0.37253 Eigenvalues --- 0.37304 0.37562 0.39640 0.44286 0.52415 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.06616500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33826 -0.36036 -0.02149 0.06845 -0.02486 Iteration 1 RMS(Cart)= 0.00028375 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00002 0.00001 2.03335 R2 2.58591 -0.00042 -0.00018 -0.00008 -0.00026 2.58565 R3 2.63258 0.00058 0.00014 0.00006 0.00020 2.63278 R4 2.02618 -0.00013 0.00002 -0.00007 -0.00005 2.02613 R5 2.02920 0.00016 0.00001 0.00001 0.00002 2.02923 R6 4.28361 -0.00456 0.00000 0.00000 0.00000 4.28361 R7 2.02835 0.00093 -0.00009 0.00008 -0.00002 2.02833 R8 2.03009 -0.00001 0.00002 -0.00004 -0.00001 2.03008 R9 4.15740 -0.01441 0.00000 0.00000 0.00000 4.15739 R10 5.06238 -0.00495 -0.00003 -0.00041 -0.00043 5.06194 R11 5.64625 -0.00108 0.00099 0.00010 0.00109 5.64733 R12 5.25697 -0.00103 -0.00018 -0.00095 -0.00114 5.25583 R13 2.03333 0.00028 0.00000 0.00000 0.00000 2.03333 R14 2.63249 0.00048 0.00015 0.00014 0.00029 2.63279 R15 2.58596 -0.00022 -0.00020 -0.00008 -0.00028 2.58568 R16 2.02833 0.00000 -0.00004 0.00004 0.00000 2.02833 R17 2.03008 0.00094 -0.00002 0.00001 0.00000 2.03008 R18 2.02614 -0.00001 -0.00001 -0.00005 -0.00006 2.02609 R19 2.02925 0.00045 -0.00003 0.00002 -0.00001 2.02924 A1 2.06515 0.00001 0.00009 -0.00005 0.00005 2.06520 A2 2.05677 -0.00013 -0.00024 0.00013 -0.00012 2.05665 A3 2.13297 0.00015 0.00023 -0.00011 0.00012 2.13308 A4 2.10133 -0.00002 0.00025 -0.00006 0.00019 2.10152 A5 2.10488 0.00026 -0.00004 0.00002 -0.00002 2.10486 A6 1.72333 -0.00152 -0.00002 0.00006 0.00004 1.72337 A7 2.01459 -0.00017 -0.00011 0.00011 0.00001 2.01460 A8 1.60122 0.00078 -0.00017 -0.00007 -0.00024 1.60099 A9 1.71495 0.00062 -0.00009 -0.00019 -0.00028 1.71467 A10 2.08229 -0.00122 0.00019 -0.00004 0.00015 2.08243 A11 2.08870 -0.00011 -0.00023 0.00003 -0.00020 2.08850 A12 1.74165 0.00068 -0.00014 0.00008 -0.00006 1.74159 A13 2.00455 0.00031 0.00010 -0.00001 0.00009 2.00465 A14 1.66219 0.00230 -0.00007 -0.00021 -0.00029 1.66191 A15 1.74199 -0.00088 0.00009 0.00018 0.00027 1.74226 A16 1.30191 -0.00261 0.00015 0.00010 0.00025 1.30216 A17 1.72606 -0.00072 -0.00022 0.00012 -0.00010 1.72596 A18 1.24733 -0.00065 -0.00009 0.00020 0.00011 1.24744 A19 2.05671 -0.00023 -0.00011 0.00009 -0.00002 2.05669 A20 2.06498 0.00032 0.00005 0.00002 0.00006 2.06504 A21 2.13309 -0.00002 0.00012 -0.00007 0.00004 2.13314 A22 1.25526 -0.00112 -0.00024 -0.00014 -0.00038 1.25488 A23 1.74181 0.00099 -0.00014 -0.00003 -0.00016 1.74165 A24 1.66143 -0.00082 0.00014 0.00015 0.00029 1.66172 A25 1.74232 0.00177 0.00016 -0.00009 0.00006 1.74238 A26 2.08244 0.00021 -0.00004 -0.00005 -0.00009 2.08235 A27 2.08868 -0.00088 -0.00022 0.00008 -0.00014 2.08854 A28 2.00454 -0.00027 0.00019 -0.00005 0.00014 2.00469 A29 1.72314 -0.00031 0.00011 0.00005 0.00015 1.72330 A30 1.60152 -0.00055 -0.00059 -0.00008 -0.00067 1.60086 A31 1.71538 0.00098 -0.00020 -0.00028 -0.00048 1.71489 A32 2.10135 -0.00007 0.00024 -0.00010 0.00014 2.10148 A33 2.10464 -0.00013 0.00002 0.00017 0.00019 2.10484 A34 2.01463 0.00016 -0.00001 0.00004 0.00003 2.01465 A35 1.24695 -0.00104 0.00001 0.00027 0.00029 1.24724 A36 1.23302 -0.00202 -0.00007 0.00001 -0.00006 1.23296 D1 2.96568 -0.00010 -0.00028 0.00008 -0.00020 2.96548 D2 0.21308 -0.00028 -0.00056 -0.00017 -0.00073 0.21234 D3 -1.62051 -0.00011 -0.00043 0.00001 -0.00041 -1.62092 D4 -0.43486 0.00004 0.00002 -0.00002 -0.00001 -0.43486 D5 3.09573 -0.00014 -0.00027 -0.00027 -0.00054 3.09519 D6 1.26214 0.00002 -0.00013 -0.00009 -0.00022 1.26192 D7 -2.90355 0.00148 0.00003 -0.00031 -0.00028 -2.90383 D8 -0.26827 -0.00065 0.00020 -0.00036 -0.00017 -0.26844 D9 1.60436 -0.00130 0.00014 -0.00009 0.00005 1.60441 D10 0.49580 0.00133 -0.00031 -0.00019 -0.00050 0.49531 D11 3.13108 -0.00080 -0.00014 -0.00024 -0.00038 3.13070 D12 -1.27947 -0.00145 -0.00020 0.00003 -0.00016 -1.27964 D13 1.30688 -0.00153 -0.00034 0.00012 -0.00023 1.30666 D14 -2.20453 -0.00127 -0.00006 0.00033 0.00027 -2.20426 D15 -0.45925 -0.00022 -0.00026 0.00010 -0.00016 -0.45941 D16 -2.19182 0.00113 -0.00005 0.00002 -0.00003 -2.19184 D17 1.32041 0.00093 -0.00039 -0.00018 -0.00057 1.31984 D18 -0.35362 -0.00022 -0.00014 -0.00003 -0.00017 -0.35378 D19 -0.95999 0.00024 0.00045 -0.00007 0.00038 -0.95960 D20 1.15403 0.00003 0.00059 -0.00018 0.00041 1.15445 D21 -3.10430 0.00019 0.00045 -0.00018 0.00027 -3.10403 D22 1.15398 0.00018 0.00067 -0.00013 0.00054 1.15452 D23 -3.01518 -0.00003 0.00081 -0.00024 0.00057 -3.01462 D24 -0.99033 0.00013 0.00067 -0.00025 0.00042 -0.98991 D25 -3.10449 0.00022 0.00052 -0.00005 0.00047 -3.10402 D26 -0.99047 0.00000 0.00066 -0.00016 0.00050 -0.98997 D27 1.03438 0.00016 0.00052 -0.00017 0.00036 1.03474 D28 -2.17013 -0.00273 0.00024 -0.00003 0.00021 -2.16992 D29 1.45438 -0.00061 0.00017 0.00001 0.00018 1.45456 D30 -0.34950 -0.00083 0.00008 -0.00008 0.00000 -0.34950 D31 0.95942 0.00020 0.00015 0.00008 0.00023 0.95964 D32 -1.15192 -0.00002 0.00018 0.00009 0.00028 -1.15165 D33 3.10037 0.00013 -0.00008 0.00012 0.00005 3.10042 D34 -1.15193 0.00073 0.00000 0.00016 0.00016 -1.15176 D35 3.01992 0.00051 0.00003 0.00018 0.00021 3.02013 D36 0.98903 0.00066 -0.00023 0.00021 -0.00002 0.98901 D37 3.10024 0.00002 -0.00010 0.00019 0.00008 3.10032 D38 0.98890 -0.00019 -0.00007 0.00020 0.00013 0.98903 D39 -1.04199 -0.00005 -0.00033 0.00023 -0.00010 -1.04209 D40 0.83331 -0.00126 -0.00020 0.00024 0.00004 0.83336 D41 -0.00478 -0.00053 0.00050 -0.00016 0.00034 -0.00444 D42 0.86807 -0.00052 0.00049 -0.00001 0.00048 0.86855 D43 -1.89748 0.00030 -0.00037 -0.00001 -0.00038 -1.89785 D44 0.99616 0.00057 -0.00013 0.00010 -0.00003 0.99613 D45 1.60387 0.00048 0.00008 0.00015 0.00023 1.60410 D46 -2.90480 0.00017 0.00015 0.00030 0.00045 -2.90434 D47 -0.26926 -0.00198 0.00006 0.00025 0.00031 -0.26895 D48 -1.27949 0.00015 -0.00015 0.00002 -0.00013 -1.27961 D49 0.49504 -0.00016 -0.00008 0.00018 0.00009 0.49513 D50 3.13057 -0.00231 -0.00018 0.00012 -0.00005 3.13052 D51 -1.62022 -0.00135 -0.00033 -0.00017 -0.00049 -1.62071 D52 2.96573 -0.00050 0.00025 -0.00008 0.00017 2.96589 D53 0.21369 -0.00042 -0.00049 -0.00042 -0.00091 0.21278 D54 1.26197 -0.00110 -0.00011 -0.00003 -0.00014 1.26183 D55 -0.43527 -0.00025 0.00046 0.00006 0.00052 -0.43475 D56 3.09587 -0.00016 -0.00027 -0.00028 -0.00056 3.09532 D57 -0.36112 -0.00090 0.00006 -0.00010 -0.00004 -0.36117 D58 1.51172 0.00113 -0.00008 -0.00016 -0.00025 1.51148 D59 -2.11440 -0.00078 -0.00023 -0.00022 -0.00044 -2.11484 D60 -0.35368 -0.00023 -0.00013 -0.00001 -0.00014 -0.35382 D61 -2.19186 -0.00046 -0.00014 0.00007 -0.00007 -2.19193 D62 1.32091 -0.00033 -0.00089 -0.00023 -0.00112 1.31979 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.412119D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3684 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.3931 -DE/DX = 0.0006 ! ! R4 R(3,7) 1.0722 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.0738 -DE/DX = 0.0002 ! ! R6 R(3,12) 2.2668 -DE/DX = -0.0046 ! ! R7 R(4,5) 1.0734 -DE/DX = 0.0009 ! ! R8 R(4,6) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2 -DE/DX = -0.0144 ! ! R10 R(5,16) 2.6789 -DE/DX = -0.005 ! ! R11 R(7,10) 2.9879 -DE/DX = -0.0011 ! ! R12 R(8,14) 2.7819 -DE/DX = -0.001 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0003 ! ! R14 R(9,11) 1.3931 -DE/DX = 0.0005 ! ! R15 R(9,12) 1.3684 -DE/DX = -0.0002 ! ! R16 R(11,15) 1.0733 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0743 -DE/DX = 0.0009 ! ! R18 R(12,13) 1.0722 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0738 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 118.3244 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.8442 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 122.2101 -DE/DX = 0.0001 ! ! A4 A(1,3,7) 120.3974 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.6009 -DE/DX = 0.0003 ! ! A6 A(1,3,12) 98.7396 -DE/DX = -0.0015 ! ! A7 A(7,3,8) 115.4276 -DE/DX = -0.0002 ! ! A8 A(7,3,12) 91.7433 -DE/DX = 0.0008 ! ! A9 A(8,3,12) 98.2592 -DE/DX = 0.0006 ! ! A10 A(1,4,5) 119.3062 -DE/DX = -0.0012 ! ! A11 A(1,4,6) 119.6735 -DE/DX = -0.0001 ! ! A12 A(1,4,11) 99.789 -DE/DX = 0.0007 ! ! A13 A(5,4,6) 114.8525 -DE/DX = 0.0003 ! ! A14 A(5,4,11) 95.2367 -DE/DX = 0.0023 ! ! A15 A(6,4,11) 99.8086 -DE/DX = -0.0009 ! ! A16 A(4,5,16) 74.5941 -DE/DX = -0.0026 ! ! A17 A(3,7,10) 98.8959 -DE/DX = -0.0007 ! ! A18 A(3,8,14) 71.4668 -DE/DX = -0.0006 ! ! A19 A(10,9,11) 117.8409 -DE/DX = -0.0002 ! ! A20 A(10,9,12) 118.3147 -DE/DX = 0.0003 ! ! A21 A(11,9,12) 122.2173 -DE/DX = 0.0 ! ! A22 A(7,10,9) 71.9212 -DE/DX = -0.0011 ! ! A23 A(4,11,9) 99.7985 -DE/DX = 0.001 ! ! A24 A(4,11,15) 95.1931 -DE/DX = -0.0008 ! ! A25 A(4,11,16) 99.8274 -DE/DX = 0.0018 ! ! A26 A(9,11,15) 119.3148 -DE/DX = 0.0002 ! ! A27 A(9,11,16) 119.6725 -DE/DX = -0.0009 ! ! A28 A(15,11,16) 114.8518 -DE/DX = -0.0003 ! ! A29 A(3,12,9) 98.7289 -DE/DX = -0.0003 ! ! A30 A(3,12,13) 91.7606 -DE/DX = -0.0005 ! ! A31 A(3,12,14) 98.2838 -DE/DX = 0.001 ! ! A32 A(9,12,13) 120.3982 -DE/DX = -0.0001 ! ! A33 A(9,12,14) 120.587 -DE/DX = -0.0001 ! ! A34 A(13,12,14) 115.4298 -DE/DX = 0.0002 ! ! A35 A(8,14,12) 71.445 -DE/DX = -0.001 ! ! A36 A(5,16,11) 70.6467 -DE/DX = -0.002 ! ! D1 D(2,1,3,7) 169.9209 -DE/DX = -0.0001 ! ! D2 D(2,1,3,8) 12.2084 -DE/DX = -0.0003 ! ! D3 D(2,1,3,12) -92.8483 -DE/DX = -0.0001 ! ! D4 D(4,1,3,7) -24.9154 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.3721 -DE/DX = -0.0001 ! ! D6 D(4,1,3,12) 72.3155 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -166.3611 -DE/DX = 0.0015 ! ! D8 D(2,1,4,6) -15.3707 -DE/DX = -0.0006 ! ! D9 D(2,1,4,11) 91.9231 -DE/DX = -0.0013 ! ! D10 D(3,1,4,5) 28.4075 -DE/DX = 0.0013 ! ! D11 D(3,1,4,6) 179.3978 -DE/DX = -0.0008 ! ! D12 D(3,1,4,11) -73.3084 -DE/DX = -0.0015 ! ! D13 D(1,3,7,10) 74.8789 -DE/DX = -0.0015 ! ! D14 D(8,3,7,10) -126.3105 -DE/DX = -0.0013 ! ! D15 D(12,3,7,10) -26.313 -DE/DX = -0.0002 ! ! D16 D(1,3,8,14) -125.5818 -DE/DX = 0.0011 ! ! D17 D(7,3,8,14) 75.6541 -DE/DX = 0.0009 ! ! D18 D(12,3,8,14) -20.2607 -DE/DX = -0.0002 ! ! D19 D(1,3,12,9) -55.0032 -DE/DX = 0.0002 ! ! D20 D(1,3,12,13) 66.1212 -DE/DX = 0.0 ! ! D21 D(1,3,12,14) -177.8634 -DE/DX = 0.0002 ! ! D22 D(7,3,12,9) 66.1183 -DE/DX = 0.0002 ! ! D23 D(7,3,12,13) -172.7573 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) -56.7419 -DE/DX = 0.0001 ! ! D25 D(8,3,12,9) -177.8741 -DE/DX = 0.0002 ! ! D26 D(8,3,12,13) -56.7497 -DE/DX = 0.0 ! ! D27 D(8,3,12,14) 59.2657 -DE/DX = 0.0002 ! ! D28 D(1,4,5,16) -124.3392 -DE/DX = -0.0027 ! ! D29 D(6,4,5,16) 83.3298 -DE/DX = -0.0006 ! ! D30 D(11,4,5,16) -20.0251 -DE/DX = -0.0008 ! ! D31 D(1,4,11,9) 54.9705 -DE/DX = 0.0002 ! ! D32 D(1,4,11,15) -66.0002 -DE/DX = 0.0 ! ! D33 D(1,4,11,16) 177.6383 -DE/DX = 0.0001 ! ! D34 D(5,4,11,9) -66.0004 -DE/DX = 0.0007 ! ! D35 D(5,4,11,15) 173.0288 -DE/DX = 0.0005 ! ! D36 D(5,4,11,16) 56.6673 -DE/DX = 0.0007 ! ! D37 D(6,4,11,9) 177.6305 -DE/DX = 0.0 ! ! D38 D(6,4,11,15) 56.6598 -DE/DX = -0.0002 ! ! D39 D(6,4,11,16) -59.7017 -DE/DX = 0.0 ! ! D40 D(4,5,16,11) 47.7453 -DE/DX = -0.0013 ! ! D41 D(3,7,10,9) -0.2737 -DE/DX = -0.0005 ! ! D42 D(3,8,14,12) 49.7368 -DE/DX = -0.0005 ! ! D43 D(11,9,10,7) -108.7173 -DE/DX = 0.0003 ! ! D44 D(12,9,10,7) 57.076 -DE/DX = 0.0006 ! ! D45 D(10,9,11,4) 91.895 -DE/DX = 0.0005 ! ! D46 D(10,9,11,15) -166.4325 -DE/DX = 0.0002 ! ! D47 D(10,9,11,16) -15.4274 -DE/DX = -0.002 ! ! D48 D(12,9,11,4) -73.3091 -DE/DX = 0.0002 ! ! D49 D(12,9,11,15) 28.3634 -DE/DX = -0.0002 ! ! D50 D(12,9,11,16) 179.3686 -DE/DX = -0.0023 ! ! D51 D(10,9,12,3) -92.8315 -DE/DX = -0.0014 ! ! D52 D(10,9,12,13) 169.9235 -DE/DX = -0.0005 ! ! D53 D(10,9,12,14) 12.2433 -DE/DX = -0.0004 ! ! D54 D(11,9,12,3) 72.3056 -DE/DX = -0.0011 ! ! D55 D(11,9,12,13) -24.9393 -DE/DX = -0.0002 ! ! D56 D(11,9,12,14) 177.3805 -DE/DX = -0.0002 ! ! D57 D(4,11,16,5) -20.6909 -DE/DX = -0.0009 ! ! D58 D(9,11,16,5) 86.6154 -DE/DX = 0.0011 ! ! D59 D(15,11,16,5) -121.1461 -DE/DX = -0.0008 ! ! D60 D(3,12,14,8) -20.2642 -DE/DX = -0.0002 ! ! D61 D(9,12,14,8) -125.5841 -DE/DX = -0.0005 ! ! D62 D(13,12,14,8) 75.6826 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.756422 -1.148302 7.432472 2 1 0 -6.654986 -1.946499 8.146866 3 6 0 -6.886000 -1.473525 6.109606 4 6 0 -6.449994 0.144026 7.852864 5 1 0 -6.746703 0.978147 7.245989 6 1 0 -6.367457 0.356235 8.902736 7 1 0 -7.149282 -0.723691 5.389844 8 1 0 -7.081388 -2.486712 5.812389 9 6 0 -4.428013 -0.102190 5.935913 10 1 0 -4.528379 0.701785 5.227882 11 6 0 -4.326117 0.228246 7.285370 12 6 0 -4.700744 -1.375448 5.515161 13 1 0 -4.459870 -2.215435 6.136441 14 1 0 -4.814875 -1.592807 4.469767 15 1 0 -4.008381 -0.519360 7.986938 16 1 0 -4.100296 1.239283 7.569740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.368406 2.104162 0.000000 4 C 1.393104 2.121027 2.417751 0.000000 5 H 2.134633 3.061625 2.705820 1.073356 0.000000 6 H 2.139299 2.440614 3.379124 1.074279 1.809810 7 H 2.122961 3.056266 1.072206 2.703406 2.550215 8 H 2.126409 2.433810 1.073808 3.388654 3.764634 9 C 2.958974 3.639945 2.820005 2.797094 2.873978 10 H 3.639672 4.478429 3.326828 3.300641 3.011659 11 C 2.796945 3.300806 3.291115 2.199999 2.534391 12 C 2.820194 3.327316 2.266788 3.291434 3.566669 13 H 2.844753 2.988757 2.537175 3.531821 4.081626 14 H 3.569987 4.127004 2.644401 4.139511 4.248431 15 H 2.873104 3.011116 3.565879 2.533679 3.207794 16 H 3.574131 4.124163 4.153488 2.607840 2.678894 6 7 8 9 10 6 H 0.000000 7 H 3.757380 0.000000 8 H 4.259377 1.814220 0.000000 9 C 3.574022 2.844250 3.569538 0.000000 10 H 4.123852 2.987866 4.126259 1.075991 0.000000 11 C 2.607551 3.531212 4.139104 1.393056 2.120944 12 C 4.153592 2.536894 2.643997 1.368430 2.104076 13 H 4.231402 3.164750 2.655364 2.122977 3.056197 14 H 5.085321 2.655439 2.781866 2.126308 2.433509 15 H 2.677796 4.080675 4.247647 2.134672 3.061696 16 H 2.774287 4.231020 5.085099 2.139238 2.440586 11 12 13 14 15 11 C 0.000000 12 C 2.417813 0.000000 13 H 2.703609 1.072188 0.000000 14 H 3.388618 1.073834 1.814248 0.000000 15 H 1.073345 2.705907 2.550461 3.764733 0.000000 16 H 1.074271 3.379150 3.757488 4.259247 1.809787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446809 -0.006927 -0.309254 2 1 0 1.806500 -0.002795 -1.323341 3 6 0 1.104021 -1.206389 0.253170 4 6 0 1.071269 1.211140 0.252905 5 1 0 0.921359 1.276205 1.313747 6 1 0 1.371009 2.129075 -0.217866 7 1 0 0.896877 -1.273870 1.303009 8 1 0 1.371246 -2.130296 -0.224375 9 6 0 -1.446815 -0.005338 0.309183 10 1 0 -1.806132 -0.000817 1.323395 11 6 0 -1.069798 1.212258 -0.252886 12 6 0 -1.105497 -1.205291 -0.253147 13 1 0 -0.898745 -1.273192 -1.303019 14 1 0 -1.374153 -2.128719 0.224580 15 1 0 -0.919013 1.277166 -1.313603 16 1 0 -1.368880 2.130520 0.217650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547953 3.5964887 2.3022880 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17278 -11.17207 -11.16761 -11.16684 -11.15356 Alpha occ. eigenvalues -- -11.15354 -1.08779 -1.04060 -0.93785 -0.88062 Alpha occ. eigenvalues -- -0.75717 -0.74716 -0.65283 -0.63777 -0.60274 Alpha occ. eigenvalues -- -0.57985 -0.52971 -0.51426 -0.50307 -0.49503 Alpha occ. eigenvalues -- -0.47872 -0.30684 -0.29567 Alpha virt. eigenvalues -- 0.15101 0.17309 0.28210 0.28799 0.31394 Alpha virt. eigenvalues -- 0.31649 0.32690 0.32965 0.37659 0.38208 Alpha virt. eigenvalues -- 0.38723 0.38776 0.41690 0.53967 0.54003 Alpha virt. eigenvalues -- 0.58384 0.58823 0.87279 0.87809 0.88786 Alpha virt. eigenvalues -- 0.93188 0.98348 1.00055 1.05748 1.07031 Alpha virt. eigenvalues -- 1.07098 1.08100 1.11404 1.13418 1.17803 Alpha virt. eigenvalues -- 1.23870 1.30025 1.30460 1.31716 1.34014 Alpha virt. eigenvalues -- 1.34808 1.38068 1.40318 1.40881 1.43313 Alpha virt. eigenvalues -- 1.46169 1.51367 1.60644 1.64128 1.66152 Alpha virt. eigenvalues -- 1.75604 1.85163 1.96656 2.22167 2.25661 Alpha virt. eigenvalues -- 2.63939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268934 0.405543 0.461511 0.420286 -0.051631 -0.045750 2 H 0.405543 0.463382 -0.041173 -0.040140 0.002162 -0.002096 3 C 0.461511 -0.041173 5.293822 -0.104704 0.000726 0.003056 4 C 0.420286 -0.040140 -0.104704 5.294466 0.395480 0.388922 5 H -0.051631 0.002162 0.000726 0.395480 0.471654 -0.023739 6 H -0.045750 -0.002096 0.003056 0.388922 -0.023739 0.472826 7 H -0.052151 0.002199 0.398589 0.000416 0.001804 -0.000011 8 H -0.046957 -0.002111 0.390950 0.002962 -0.000014 -0.000057 9 C -0.035670 0.000025 -0.031303 -0.035436 -0.003069 0.000490 10 H 0.000026 0.000003 0.000049 0.000209 0.000235 -0.000007 11 C -0.035461 0.000211 -0.016134 0.124843 -0.011463 -0.007431 12 C -0.031286 0.000046 0.068502 -0.016128 0.000302 0.000120 13 H -0.003541 0.000253 -0.009619 0.000282 0.000003 -0.000005 14 H 0.000409 -0.000006 -0.004548 0.000099 -0.000004 0.000000 15 H -0.003072 0.000235 0.000303 -0.011490 0.000476 -0.000176 16 H 0.000490 -0.000007 0.000120 -0.007420 -0.000176 0.000008 7 8 9 10 11 12 1 C -0.052151 -0.046957 -0.035670 0.000026 -0.035461 -0.031286 2 H 0.002199 -0.002111 0.000025 0.000003 0.000211 0.000046 3 C 0.398589 0.390950 -0.031303 0.000049 -0.016134 0.068502 4 C 0.000416 0.002962 -0.035436 0.000209 0.124843 -0.016128 5 H 0.001804 -0.000014 -0.003069 0.000235 -0.011463 0.000302 6 H -0.000011 -0.000057 0.000490 -0.000007 -0.007431 0.000120 7 H 0.466701 -0.023376 -0.003548 0.000254 0.000283 -0.009631 8 H -0.023376 0.469260 0.000409 -0.000006 0.000100 -0.004556 9 C -0.003548 0.000409 5.268841 0.405549 0.420300 0.461503 10 H 0.000254 -0.000006 0.405549 0.463431 -0.040156 -0.041194 11 C 0.000283 0.000100 0.420300 -0.040156 5.294462 -0.104674 12 C -0.009631 -0.004556 0.461503 -0.041194 -0.104674 5.293878 13 H 0.000454 -0.000220 -0.052141 0.002200 0.000413 0.398578 14 H -0.000220 -0.000049 -0.046979 -0.002115 0.002963 0.390952 15 H 0.000003 -0.000004 -0.051619 0.002163 0.395479 0.000727 16 H -0.000005 0.000000 -0.045752 -0.002096 0.388931 0.003056 13 14 15 16 1 C -0.003541 0.000409 -0.003072 0.000490 2 H 0.000253 -0.000006 0.000235 -0.000007 3 C -0.009619 -0.004548 0.000303 0.000120 4 C 0.000282 0.000099 -0.011490 -0.007420 5 H 0.000003 -0.000004 0.000476 -0.000176 6 H -0.000005 0.000000 -0.000176 0.000008 7 H 0.000454 -0.000220 0.000003 -0.000005 8 H -0.000220 -0.000049 -0.000004 0.000000 9 C -0.052141 -0.046979 -0.051619 -0.045752 10 H 0.002200 -0.002115 0.002163 -0.002096 11 C 0.000413 0.002963 0.395479 0.388931 12 C 0.398578 0.390952 0.000727 0.003056 13 H 0.466696 -0.023378 0.001804 -0.000011 14 H -0.023378 0.469303 -0.000014 -0.000057 15 H 0.001804 -0.000014 0.471653 -0.023739 16 H -0.000011 -0.000057 -0.023739 0.472813 Mulliken charges: 1 1 C -0.251679 2 H 0.211472 3 C -0.410147 4 C -0.412647 5 H 0.217255 6 H 0.213847 7 H 0.218238 8 H 0.213670 9 C -0.251599 10 H 0.211455 11 C -0.412665 12 C -0.410193 13 H 0.218233 14 H 0.213642 15 H 0.217271 16 H 0.213845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040207 3 C 0.021761 4 C 0.018455 9 C -0.040143 11 C 0.018451 12 C 0.021683 Electronic spatial extent (au): = 599.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0007 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8814 YY= -35.6380 ZZ= -36.5751 XY= 0.0057 XZ= -1.8941 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1833 YY= 3.0602 ZZ= 2.1231 XY= 0.0057 XZ= -1.8941 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.5326 ZZZ= 0.0010 XYY= -0.0026 XXY= 0.5721 XXZ= 0.0002 XZZ= 0.0018 YZZ= -0.0395 YYZ= -0.0013 XYZ= 0.1321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.5529 YYYY= -308.0032 ZZZZ= -87.1906 XXXY= 0.0404 XXXZ= -13.7001 YYYX= 0.0097 YYYZ= 0.0054 ZZZX= -2.6019 ZZZY= 0.0029 XXYY= -117.4346 XXZZ= -79.8448 YYZZ= -68.7959 XXYZ= 0.0055 YYXZ= -4.1486 ZZXY= 0.0056 N-N= 2.269357561591D+02 E-N=-9.921289071503D+02 KE= 2.310970949701D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|AM1410|26-Nov-2013 |0||# opt=modredundant hf/3-21g geom=connectivity||opt chair||0,1|C,-6 .7564222937,-1.1483016844,7.4324720435|H,-6.6549859202,-1.9464991813,8 .1468660438|C,-6.8859999307,-1.4735245735,6.1096064477|C,-6.4499943883 ,0.1440260001,7.8528641563|H,-6.7467029244,0.9781474033,7.2459887027|H ,-6.3674567529,0.3562354661,8.9027358189|H,-7.1492817336,-0.7236912625 ,5.3898436367|H,-7.0813880162,-2.4867116512,5.8123889486|C,-4.42801272 5,-0.102190255,5.9359130425|H,-4.5283794928,0.7017846907,5.227882345|C ,-4.3261173929,0.2282457762,7.2853699493|C,-4.7007437944,-1.3754481715 ,5.5151608396|H,-4.4598699828,-2.2154348653,6.1364414239|H,-4.81487508 9,-1.592806814,4.4697672315|H,-4.0083814568,-0.5193601583,7.9869381505 |H,-4.1002961761,1.2392830907,7.5697402595||Version=EM64W-G09RevD.01|S tate=1-A|HF=-231.6142286|RMSD=6.833e-009|RMSF=4.551e-003|Dipole=-0.000 1275,-0.0002075,-0.0001805|Quadrupole=-3.787883,2.0716481,1.7162349,-0 .1559694,1.5414002,0.2222358|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 12:04:45 2013.