Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3800. 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 28-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_chair_IRC_OPT_631G.chk Default route: MaxDisk=10GB ----------------------------------- # opt hf/6-31g(d) geom=connectivity ----------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.519 -0.0766 -0.2777 H 1.6151 -0.109 -1.3503 C 2.0664 -1.0226 0.4549 C 0.7306 1.0898 0.2624 H 0.7258 1.0662 1.347 H 1.2064 2.0179 -0.0428 H 1.9872 -1.0278 1.5269 H 2.6137 -1.8342 0.0145 C -1.519 -0.0766 0.2777 H -1.6151 -0.109 1.3503 C -0.7306 1.0897 -0.2624 C -2.0664 -1.0227 -0.4549 H -1.9872 -1.0278 -1.5269 H -2.6137 -1.8342 -0.0145 H -0.7258 1.0662 -1.347 H -1.2064 2.0179 0.0428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(3,7) 1.0749 estimate D2E/DX2 ! ! R5 R(3,8) 1.0734 estimate D2E/DX2 ! ! R6 R(4,5) 1.0849 estimate D2E/DX2 ! ! R7 R(4,6) 1.0867 estimate D2E/DX2 ! ! R8 R(4,11) 1.5526 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5078 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(11,15) 1.0849 estimate D2E/DX2 ! ! R13 R(11,16) 1.0868 estimate D2E/DX2 ! ! R14 R(12,13) 1.0749 estimate D2E/DX2 ! ! R15 R(12,14) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.708 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.2449 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.0457 estimate D2E/DX2 ! ! A4 A(1,3,7) 121.8763 estimate D2E/DX2 ! ! A5 A(1,3,8) 121.823 estimate D2E/DX2 ! ! A6 A(7,3,8) 116.3003 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.095 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3365 estimate D2E/DX2 ! ! A9 A(1,4,11) 111.7742 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.5356 estimate D2E/DX2 ! ! A11 A(5,4,11) 109.4976 estimate D2E/DX2 ! ! A12 A(6,4,11) 108.4933 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2461 estimate D2E/DX2 ! ! A14 A(10,9,12) 119.706 estimate D2E/DX2 ! ! A15 A(11,9,12) 125.0463 estimate D2E/DX2 ! ! A16 A(4,11,9) 111.7815 estimate D2E/DX2 ! ! A17 A(4,11,15) 109.4979 estimate D2E/DX2 ! ! A18 A(4,11,16) 108.4851 estimate D2E/DX2 ! ! A19 A(9,11,15) 110.1005 estimate D2E/DX2 ! ! A20 A(9,11,16) 109.3369 estimate D2E/DX2 ! ! A21 A(15,11,16) 107.5296 estimate D2E/DX2 ! ! A22 A(9,12,13) 121.8699 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.8229 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.3068 estimate D2E/DX2 ! ! D1 D(2,1,3,7) -179.632 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 0.1243 estimate D2E/DX2 ! ! D3 D(4,1,3,7) -0.0921 estimate D2E/DX2 ! ! D4 D(4,1,3,8) 179.6642 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -177.3501 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -59.4202 estimate D2E/DX2 ! ! D7 D(2,1,4,11) 60.7223 estimate D2E/DX2 ! ! D8 D(3,1,4,5) 3.0917 estimate D2E/DX2 ! ! D9 D(3,1,4,6) 121.0216 estimate D2E/DX2 ! ! D10 D(3,1,4,11) -118.8358 estimate D2E/DX2 ! ! D11 D(1,4,11,9) 67.1919 estimate D2E/DX2 ! ! D12 D(1,4,11,15) -55.0906 estimate D2E/DX2 ! ! D13 D(1,4,11,16) -172.1732 estimate D2E/DX2 ! ! D14 D(5,4,11,9) -55.0785 estimate D2E/DX2 ! ! D15 D(5,4,11,15) -177.3609 estimate D2E/DX2 ! ! D16 D(5,4,11,16) 65.5565 estimate D2E/DX2 ! ! D17 D(6,4,11,9) -172.1728 estimate D2E/DX2 ! ! D18 D(6,4,11,15) 65.5448 estimate D2E/DX2 ! ! D19 D(6,4,11,16) -51.5379 estimate D2E/DX2 ! ! D20 D(10,9,11,4) 60.7161 estimate D2E/DX2 ! ! D21 D(10,9,11,15) -177.3472 estimate D2E/DX2 ! ! D22 D(10,9,11,16) -59.4211 estimate D2E/DX2 ! ! D23 D(12,9,11,4) -118.8368 estimate D2E/DX2 ! ! D24 D(12,9,11,15) 3.0999 estimate D2E/DX2 ! ! D25 D(12,9,11,16) 121.026 estimate D2E/DX2 ! ! D26 D(10,9,12,13) -179.6355 estimate D2E/DX2 ! ! D27 D(10,9,12,14) 0.1304 estimate D2E/DX2 ! ! D28 D(11,9,12,13) -0.1011 estimate D2E/DX2 ! ! D29 D(11,9,12,14) 179.6649 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519000 -0.076600 -0.277700 2 1 0 1.615100 -0.109000 -1.350300 3 6 0 2.066400 -1.022600 0.454900 4 6 0 0.730600 1.089800 0.262400 5 1 0 0.725800 1.066200 1.347000 6 1 0 1.206400 2.017900 -0.042800 7 1 0 1.987200 -1.027800 1.526900 8 1 0 2.613700 -1.834200 0.014500 9 6 0 -1.519000 -0.076600 0.277700 10 1 0 -1.615100 -0.109000 1.350300 11 6 0 -0.730600 1.089700 -0.262400 12 6 0 -2.066400 -1.022700 -0.454900 13 1 0 -1.987200 -1.027800 -1.526900 14 1 0 -2.613700 -1.834200 -0.014500 15 1 0 -0.725800 1.066200 -1.347000 16 1 0 -1.206400 2.017900 0.042800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077384 0.000000 3 C 1.315776 2.072941 0.000000 4 C 1.507903 2.195510 2.506721 0.000000 5 H 2.138880 3.073659 2.637449 1.084867 0.000000 6 H 2.130687 2.529881 3.198741 1.086693 1.751643 7 H 2.092982 3.043178 1.074934 2.768074 2.451190 8 H 2.091150 2.415822 1.073398 3.486731 3.708375 9 C 3.088351 3.531857 3.712332 2.534053 2.736516 10 H 3.531857 4.210396 3.897416 2.850080 2.619336 11 C 2.534007 2.850038 3.577644 1.552585 2.170673 12 C 3.712358 3.897439 4.231758 3.577763 3.925140 13 H 3.841708 3.721820 4.512120 3.882301 4.472640 14 H 4.498627 4.758511 4.773088 4.450932 4.627987 15 H 2.736516 2.619336 3.925087 2.170674 3.060193 16 H 3.452167 3.798064 4.486166 2.159065 2.517949 6 7 8 9 10 6 H 0.000000 7 H 3.514242 0.000000 8 H 4.101518 1.824866 0.000000 9 C 3.452167 3.841708 4.498627 0.000000 10 H 3.798064 3.721820 4.758511 1.077384 0.000000 11 C 2.159108 3.882246 4.450866 1.507826 2.195455 12 C 4.486234 4.512120 4.773071 1.315848 2.072985 13 H 4.655956 5.012140 4.918788 2.092982 3.043178 14 H 5.425186 4.918788 5.227480 2.091150 2.415822 15 H 2.517949 4.472640 4.627987 2.138880 3.073659 16 H 2.414318 4.655956 5.425186 2.130687 2.529881 11 12 13 14 15 11 C 0.000000 12 C 2.506721 0.000000 13 H 2.767997 1.074934 0.000000 14 H 3.486648 1.073323 1.824866 0.000000 15 H 1.084865 2.637528 2.451190 3.708375 0.000000 16 H 1.086779 3.198836 3.514242 4.101518 1.751643 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 1.475133 -0.079078 -0.456567 2 1 0 1.442852 -0.111485 -1.532980 3 6 0 2.105836 -1.025088 0.205659 4 6 0 0.756670 1.087344 0.173545 5 1 0 0.881029 1.063749 1.251003 6 1 0 1.192773 2.015431 -0.186137 7 1 0 2.154825 -1.030282 1.279464 8 1 0 2.596793 -1.836704 -0.296761 9 6 0 -1.475137 -0.079000 0.456568 10 1 0 -1.442857 -0.111393 1.532981 11 6 0 -0.756617 1.087278 -0.173561 12 6 0 -2.105886 -1.025090 -0.205644 13 1 0 -2.154875 -1.030197 -1.279449 14 1 0 -2.596881 -1.836574 0.296788 15 1 0 -0.880978 1.063773 -1.251018 16 1 0 -1.192676 2.015491 0.186108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326313 2.2748848 1.8234145 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2364389550 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= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19586757. 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) = -232.981811373 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0005 ********************************************************************** 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) (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 -- -11.22521 -11.22473 -11.22391 -11.22386 -11.21072 Alpha occ. eigenvalues -- -11.21071 -1.09467 -1.04317 -0.97145 -0.86237 Alpha occ. eigenvalues -- -0.75801 -0.75389 -0.64209 -0.63152 -0.59655 Alpha occ. eigenvalues -- -0.59087 -0.55368 -0.52026 -0.50131 -0.47674 Alpha occ. eigenvalues -- -0.46924 -0.35556 -0.35534 Alpha virt. eigenvalues -- 0.18997 0.19004 0.25889 0.25921 0.27854 Alpha virt. eigenvalues -- 0.29555 0.30789 0.33286 0.33316 0.35053 Alpha virt. eigenvalues -- 0.35437 0.35593 0.40497 0.46482 0.48150 Alpha virt. eigenvalues -- 0.53883 0.56218 0.68467 0.68759 0.72859 Alpha virt. eigenvalues -- 0.73927 0.74101 0.81311 0.83791 0.88077 Alpha virt. eigenvalues -- 0.90837 0.91183 0.91523 0.93658 0.96266 Alpha virt. eigenvalues -- 0.99574 1.03185 1.07198 1.12388 1.12933 Alpha virt. eigenvalues -- 1.14600 1.16737 1.18034 1.18520 1.19724 Alpha virt. eigenvalues -- 1.22538 1.22661 1.25931 1.25936 1.35958 Alpha virt. eigenvalues -- 1.36207 1.41729 1.49425 1.58780 1.61819 Alpha virt. eigenvalues -- 1.66531 1.75707 1.77735 1.88014 1.89554 Alpha virt. eigenvalues -- 1.96728 2.00499 2.06509 2.17254 2.21070 Alpha virt. eigenvalues -- 2.21713 2.28014 2.31436 2.32325 2.34683 Alpha virt. eigenvalues -- 2.45600 2.50252 2.54436 2.56622 2.60497 Alpha virt. eigenvalues -- 2.66945 2.73656 2.79425 2.82485 2.86814 Alpha virt. eigenvalues -- 2.94177 2.97451 3.15498 3.18118 3.25845 Alpha virt. eigenvalues -- 3.28162 4.52123 4.59612 4.62119 4.79884 Alpha virt. eigenvalues -- 4.82802 4.94103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923947 0.391190 0.667131 0.355587 -0.046207 -0.041788 2 H 0.391190 0.509405 -0.036416 -0.042613 0.003298 -0.000706 3 C 0.667131 -0.036416 5.017011 -0.046483 0.000558 -0.000028 4 C 0.355587 -0.042613 -0.046483 5.107564 0.399922 0.402198 5 H -0.046207 0.003298 0.000558 0.399922 0.534575 -0.026266 6 H -0.041788 -0.000706 -0.000028 0.402198 -0.026266 0.539478 7 H -0.043852 0.003524 0.398157 -0.004845 0.002943 0.000109 8 H -0.037388 -0.003678 0.395681 0.003117 0.000092 -0.000126 9 C -0.000185 0.000164 0.001137 -0.062526 -0.003049 0.004977 10 H 0.000164 0.000014 0.000088 -0.001126 0.002131 -0.000092 11 C -0.062540 -0.001126 -0.001694 0.325796 -0.038463 -0.045367 12 C 0.001137 0.000088 0.000072 -0.001694 0.000284 -0.000051 13 H 0.000051 0.000030 0.000002 0.000110 0.000009 -0.000004 14 H -0.000009 0.000000 0.000018 -0.000115 0.000000 0.000002 15 H -0.003052 0.002130 0.000284 -0.038459 0.003898 -0.001686 16 H 0.004979 -0.000092 -0.000051 -0.045383 -0.001687 -0.002657 7 8 9 10 11 12 1 C -0.043852 -0.037388 -0.000185 0.000164 -0.062540 0.001137 2 H 0.003524 -0.003678 0.000164 0.000014 -0.001126 0.000088 3 C 0.398157 0.395681 0.001137 0.000088 -0.001694 0.000072 4 C -0.004845 0.003117 -0.062526 -0.001126 0.325796 -0.001694 5 H 0.002943 0.000092 -0.003049 0.002131 -0.038463 0.000284 6 H 0.000109 -0.000126 0.004977 -0.000092 -0.045367 -0.000051 7 H 0.504578 -0.028926 0.000051 0.000030 0.000110 0.000002 8 H -0.028926 0.498505 -0.000009 0.000000 -0.000115 0.000018 9 C 0.000051 -0.000009 4.923941 0.391190 0.355586 0.667122 10 H 0.000030 0.000000 0.391190 0.509403 -0.042615 -0.036414 11 C 0.000110 -0.000115 0.355586 -0.042615 5.107597 -0.046483 12 C 0.000002 0.000018 0.667122 -0.036414 -0.046483 5.017016 13 H 0.000000 0.000000 -0.043856 0.003524 -0.004843 0.398155 14 H 0.000000 0.000000 -0.037386 -0.003676 0.003117 0.395686 15 H 0.000009 0.000000 -0.046201 0.003298 0.399920 0.000556 16 H -0.000004 0.000002 -0.041793 -0.000707 0.402194 -0.000028 13 14 15 16 1 C 0.000051 -0.000009 -0.003052 0.004979 2 H 0.000030 0.000000 0.002130 -0.000092 3 C 0.000002 0.000018 0.000284 -0.000051 4 C 0.000110 -0.000115 -0.038459 -0.045383 5 H 0.000009 0.000000 0.003898 -0.001687 6 H -0.000004 0.000002 -0.001686 -0.002657 7 H 0.000000 0.000000 0.000009 -0.000004 8 H 0.000000 0.000000 0.000000 0.000002 9 C -0.043856 -0.037386 -0.046201 -0.041793 10 H 0.003524 -0.003676 0.003298 -0.000707 11 C -0.004843 0.003117 0.399920 0.402194 12 C 0.398155 0.395686 0.000556 -0.000028 13 H 0.504576 -0.028920 0.002943 0.000108 14 H -0.028920 0.498470 0.000093 -0.000126 15 H 0.002943 0.000093 0.534572 -0.026271 16 H 0.000108 -0.000126 -0.026271 0.539535 Mulliken charges: 1 1 C -0.109164 2 H 0.174787 3 C -0.395469 4 C -0.351052 5 H 0.167961 6 H 0.172006 7 H 0.168113 8 H 0.172826 9 C -0.109163 10 H 0.174789 11 C -0.351074 12 C -0.395467 13 H 0.168115 14 H 0.172845 15 H 0.167966 16 H 0.171980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065623 3 C -0.054529 4 C -0.011085 9 C 0.065626 11 C -0.011128 12 C -0.054507 Electronic spatial extent (au): = 722.8258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3738 Z= 0.0000 Tot= 0.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4951 YY= -37.8588 ZZ= -35.9497 XY= 0.0006 XZ= 0.0450 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0606 YY= 0.5757 ZZ= 2.4848 XY= 0.0006 XZ= 0.0450 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 0.6962 ZZZ= 0.0000 XYY= 0.0007 XXY= -6.8984 XXZ= 0.0004 XZZ= -0.0001 YZZ= -0.7785 YYZ= 0.0000 XYZ= -0.2889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.8679 YYYY= -260.7812 ZZZZ= -96.9052 XXXY= 0.0066 XXXZ= 1.6404 YYYX= 0.0024 YYYZ= -0.0013 ZZZX= 1.2667 ZZZY= -0.0008 XXYY= -134.1964 XXZZ= -116.7154 YYZZ= -61.6728 XXYZ= -0.0016 YYXZ= -3.1185 ZZXY= 0.0002 N-N= 2.192364389550D+02 E-N=-9.803118653264D+02 KE= 2.328671135539D+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 -0.001383679 0.005386085 0.002983189 2 1 0.000751761 -0.001072200 -0.001538216 3 6 0.001403506 -0.001515580 -0.000014849 4 6 -0.005998605 -0.003194550 -0.006120813 5 1 0.000764186 0.000615508 0.000720735 6 1 0.000409956 0.000806658 0.000539693 7 1 -0.000129954 0.000258361 0.001498142 8 1 0.000927009 -0.001302021 -0.000931568 9 6 0.001341224 0.005276432 -0.003014590 10 1 -0.000752374 -0.001070465 0.001538419 11 6 0.005991615 -0.003064414 0.006123042 12 6 -0.001338981 -0.001384414 0.000041052 13 1 0.000128874 0.000246039 -0.001497898 14 1 -0.000953695 -0.001345920 0.000950485 15 1 -0.000763788 0.000604039 -0.000722274 16 1 -0.000397052 0.000756441 -0.000554551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123042 RMS 0.002406237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005337080 RMS 0.001511206 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00661 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.04154 Eigenvalues --- 0.04155 0.05428 0.05428 0.09182 0.09183 Eigenvalues --- 0.12730 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27433 0.31562 0.31570 Eigenvalues --- 0.35188 0.35198 0.35413 0.35413 0.36312 Eigenvalues --- 0.36312 0.36613 0.36613 0.36804 0.36813 Eigenvalues --- 0.62977 0.62996 RFO step: Lambda=-8.37479516D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06673081 RMS(Int)= 0.00065630 Iteration 2 RMS(Cart)= 0.00132986 RMS(Int)= 0.00005836 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03596 0.00163 0.00000 0.00448 0.00448 2.04044 R2 2.48646 0.00306 0.00000 0.00486 0.00486 2.49131 R3 2.84952 -0.00125 0.00000 -0.00396 -0.00396 2.84557 R4 2.03133 0.00150 0.00000 0.00409 0.00409 2.03543 R5 2.02843 0.00184 0.00000 0.00499 0.00499 2.03342 R6 2.05010 0.00070 0.00000 0.00198 0.00198 2.05208 R7 2.05355 0.00072 0.00000 0.00203 0.00203 2.05558 R8 2.93396 -0.00403 0.00000 -0.01465 -0.01465 2.91931 R9 2.03596 0.00163 0.00000 0.00448 0.00448 2.04044 R10 2.84938 -0.00122 0.00000 -0.00385 -0.00385 2.84553 R11 2.48659 0.00297 0.00000 0.00471 0.00471 2.49130 R12 2.05010 0.00071 0.00000 0.00199 0.00199 2.05209 R13 2.05371 0.00066 0.00000 0.00188 0.00188 2.05560 R14 2.03133 0.00150 0.00000 0.00409 0.00409 2.03542 R15 2.02829 0.00189 0.00000 0.00513 0.00513 2.03342 A1 2.08930 -0.00197 0.00000 -0.01094 -0.01095 2.07834 A2 2.01140 0.00045 0.00000 0.00413 0.00411 2.01551 A3 2.18246 0.00152 0.00000 0.00688 0.00687 2.18932 A4 2.12714 -0.00018 0.00000 -0.00114 -0.00115 2.12600 A5 2.12621 -0.00011 0.00000 -0.00066 -0.00066 2.12555 A6 2.02982 0.00029 0.00000 0.00182 0.00181 2.03164 A7 1.92152 -0.00177 0.00000 -0.00346 -0.00370 1.91782 A8 1.90828 -0.00150 0.00000 -0.00743 -0.00740 1.90088 A9 1.95083 0.00534 0.00000 0.02832 0.02823 1.97906 A10 1.87685 0.00016 0.00000 -0.01332 -0.01338 1.86347 A11 1.91109 -0.00078 0.00000 0.00303 0.00289 1.91399 A12 1.89356 -0.00164 0.00000 -0.00887 -0.00883 1.88473 A13 2.01142 0.00045 0.00000 0.00413 0.00411 2.01553 A14 2.08926 -0.00197 0.00000 -0.01092 -0.01094 2.07833 A15 2.18247 0.00151 0.00000 0.00687 0.00685 2.18932 A16 1.95096 0.00531 0.00000 0.02820 0.02811 1.97906 A17 1.91110 -0.00078 0.00000 0.00302 0.00288 1.91398 A18 1.89342 -0.00162 0.00000 -0.00871 -0.00867 1.88475 A19 1.92162 -0.00177 0.00000 -0.00355 -0.00378 1.91784 A20 1.90829 -0.00150 0.00000 -0.00743 -0.00741 1.90088 A21 1.87675 0.00016 0.00000 -0.01325 -0.01331 1.86344 A22 2.12703 -0.00017 0.00000 -0.00107 -0.00107 2.12596 A23 2.12621 -0.00011 0.00000 -0.00067 -0.00067 2.12554 A24 2.02994 0.00028 0.00000 0.00175 0.00175 2.03169 D1 -3.13517 -0.00022 0.00000 -0.00912 -0.00909 3.13892 D2 0.00217 -0.00009 0.00000 -0.00511 -0.00509 -0.00292 D3 -0.00161 0.00000 0.00000 0.00252 0.00249 0.00088 D4 3.13573 0.00013 0.00000 0.00653 0.00650 -3.14096 D5 -3.09534 0.00092 0.00000 -0.00998 -0.00998 -3.10532 D6 -1.03708 -0.00082 0.00000 -0.03271 -0.03267 -1.06974 D7 1.05980 -0.00047 0.00000 -0.03069 -0.03069 1.02912 D8 0.05396 0.00073 0.00000 -0.02110 -0.02113 0.03283 D9 2.11223 -0.00102 0.00000 -0.04383 -0.04382 2.06841 D10 -2.07408 -0.00067 0.00000 -0.04180 -0.04184 -2.11591 D11 1.17272 0.00031 0.00000 0.02292 0.02304 1.19576 D12 -0.96151 -0.00047 0.00000 0.00638 0.00640 -0.95512 D13 -3.00499 0.00069 0.00000 0.02553 0.02558 -2.97941 D14 -0.96130 -0.00048 0.00000 0.00619 0.00620 -0.95510 D15 -3.09553 -0.00126 0.00000 -0.01034 -0.01044 -3.10597 D16 1.14418 -0.00010 0.00000 0.00880 0.00874 1.15292 D17 -3.00498 0.00069 0.00000 0.02551 0.02555 -2.97943 D18 1.14397 -0.00009 0.00000 0.00897 0.00891 1.15289 D19 -0.89951 0.00108 0.00000 0.02812 0.02810 -0.87141 D20 1.05970 -0.00047 0.00000 -0.03050 -0.03049 1.02920 D21 -3.09529 0.00092 0.00000 -0.00994 -0.00994 -3.10523 D22 -1.03709 -0.00083 0.00000 -0.03264 -0.03259 -1.06968 D23 -2.07409 -0.00067 0.00000 -0.04173 -0.04177 -2.11586 D24 0.05410 0.00072 0.00000 -0.02118 -0.02121 0.03289 D25 2.11230 -0.00103 0.00000 -0.04387 -0.04386 2.06844 D26 -3.13523 -0.00021 0.00000 -0.00904 -0.00901 3.13895 D27 0.00228 -0.00009 0.00000 -0.00524 -0.00521 -0.00293 D28 -0.00176 0.00001 0.00000 0.00273 0.00270 0.00094 D29 3.13574 0.00013 0.00000 0.00653 0.00650 -3.14094 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.222851 0.001800 NO RMS Displacement 0.066545 0.001200 NO Predicted change in Energy=-4.276997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552950 -0.083384 -0.266594 2 1 0 1.646488 -0.130547 -1.341255 3 6 0 2.153352 -0.997492 0.469583 4 6 0 0.726536 1.058923 0.262213 5 1 0 0.723163 1.040703 1.347971 6 1 0 1.190728 1.996864 -0.034489 7 1 0 2.091357 -0.991049 1.544879 8 1 0 2.731628 -1.790443 0.028356 9 6 0 -1.552967 -0.083369 0.266591 10 1 0 -1.646590 -0.130507 1.341246 11 6 0 -0.726561 1.058924 -0.262203 12 6 0 -2.153317 -0.997500 -0.469588 13 1 0 -2.091209 -0.991079 -1.544877 14 1 0 -2.731610 -1.790437 -0.028354 15 1 0 -0.723180 1.040722 -1.347962 16 1 0 -1.190768 1.996871 0.034482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079755 0.000000 3 C 1.318345 2.070661 0.000000 4 C 1.505809 2.198240 2.511504 0.000000 5 H 2.135166 3.075108 2.640312 1.085917 0.000000 6 H 2.124267 2.537958 3.185421 1.087768 1.744723 7 H 2.096467 3.044362 1.077101 2.776753 2.457386 8 H 2.095311 2.410107 1.076037 3.491987 3.713584 9 C 3.151349 3.581048 3.822777 2.549702 2.759291 10 H 3.581120 4.247372 3.993872 2.865446 2.643389 11 C 2.549716 2.865407 3.613620 1.544831 2.166724 12 C 3.822725 3.993736 4.407883 3.613580 3.966350 13 H 3.967091 3.840880 4.698338 3.925273 4.518561 14 H 4.618251 4.862786 4.973887 4.490218 4.673873 15 H 2.759300 2.643339 3.966387 2.166719 3.059406 16 H 3.456312 3.803758 4.509841 2.146547 2.510507 6 7 8 9 10 6 H 0.000000 7 H 3.497594 0.000000 8 H 4.089257 1.829978 0.000000 9 C 3.456281 3.967241 4.618291 0.000000 10 H 3.803778 3.841126 4.862906 1.079755 0.000000 11 C 2.146528 3.925378 4.490254 1.505789 2.198237 12 C 4.509786 4.698444 4.973871 1.318338 2.070644 13 H 4.688303 5.200043 5.135542 2.096439 3.044335 14 H 5.452378 5.135670 5.463532 2.095299 2.410071 15 H 2.510471 4.518655 4.673911 2.135160 3.075110 16 H 2.382495 4.688424 5.452428 2.124255 2.537941 11 12 13 14 15 11 C 0.000000 12 C 2.511477 0.000000 13 H 2.776694 1.077100 0.000000 14 H 3.491957 1.076039 1.830007 0.000000 15 H 1.085917 2.640300 2.457335 3.713572 0.000000 16 H 1.087775 3.185411 3.497572 4.089235 1.744709 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 1.508446 -0.083108 -0.455323 2 1 0 1.469276 -0.130282 -1.533335 3 6 0 2.194734 -0.997205 0.201541 4 6 0 0.753234 1.059198 0.170976 5 1 0 0.883250 1.040990 1.248927 6 1 0 1.177460 1.997140 -0.180505 7 1 0 2.265287 -0.990751 1.276309 8 1 0 2.714442 -1.790156 -0.307367 9 6 0 -1.508460 -0.083109 0.455323 10 1 0 -1.469374 -0.130237 1.533341 11 6 0 -0.753274 1.059183 -0.170985 12 6 0 -2.194682 -0.997253 -0.201531 13 1 0 -2.265122 -0.990844 -1.276306 14 1 0 -2.714393 -1.790189 0.307401 15 1 0 -0.883282 1.040970 -1.248937 16 1 0 -1.177532 1.997130 0.180462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7613472 2.1430969 1.7584174 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0324424269 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= 110 RedAO= T EigKep= 3.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001240 -0.000013 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19586374. 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) = -232.982250932 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0006 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 -0.000632355 0.000450087 0.000599803 2 1 -0.000130190 -0.000495925 -0.000039957 3 6 0.000212008 0.000085811 -0.000023022 4 6 -0.001843889 -0.000618670 -0.001555958 5 1 0.000125306 -0.000022180 0.000372172 6 1 0.000220640 0.000305399 0.000068414 7 1 -0.000192541 -0.000137242 -0.000084584 8 1 -0.000047328 0.000434760 -0.000013546 9 6 0.000625242 0.000447881 -0.000590885 10 1 0.000132301 -0.000493600 0.000040369 11 6 0.001848545 -0.000607769 0.001553206 12 6 -0.000211110 0.000080647 0.000020355 13 1 0.000187516 -0.000140844 0.000083858 14 1 0.000047711 0.000434751 0.000008810 15 1 -0.000125092 -0.000024974 -0.000372249 16 1 -0.000216763 0.000301870 -0.000066786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848545 RMS 0.000578139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382173 RMS 0.000379736 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-04 DEPred=-4.28D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1111D-01 Trust test= 1.03D+00 RLast= 1.37D-01 DXMaxT set to 4.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00616 0.00662 0.01718 0.01721 Eigenvalues --- 0.03193 0.03202 0.03202 0.03216 0.03961 Eigenvalues --- 0.04092 0.05384 0.05393 0.09382 0.09455 Eigenvalues --- 0.12786 0.12918 0.15495 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.21737 0.21966 Eigenvalues --- 0.22000 0.22054 0.27114 0.31395 0.31566 Eigenvalues --- 0.35103 0.35193 0.35357 0.35413 0.36312 Eigenvalues --- 0.36325 0.36613 0.36642 0.36809 0.37528 Eigenvalues --- 0.62986 0.63757 RFO step: Lambda=-1.36928513D-04 EMin= 2.38444637D-03 Quartic linear search produced a step of 0.07652. Iteration 1 RMS(Cart)= 0.04111577 RMS(Int)= 0.00068713 Iteration 2 RMS(Cart)= 0.00102838 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04044 0.00005 0.00034 0.00055 0.00089 2.04133 R2 2.49131 -0.00035 0.00037 -0.00016 0.00021 2.49153 R3 2.84557 -0.00084 -0.00030 -0.00323 -0.00353 2.84203 R4 2.03543 -0.00007 0.00031 0.00015 0.00046 2.03589 R5 2.03342 -0.00034 0.00038 -0.00055 -0.00017 2.03325 R6 2.05208 0.00037 0.00015 0.00131 0.00146 2.05354 R7 2.05558 0.00034 0.00016 0.00122 0.00137 2.05696 R8 2.91931 -0.00238 -0.00112 -0.01065 -0.01177 2.90753 R9 2.04044 0.00005 0.00034 0.00055 0.00089 2.04133 R10 2.84553 -0.00083 -0.00029 -0.00318 -0.00347 2.84206 R11 2.49130 -0.00033 0.00036 -0.00015 0.00021 2.49151 R12 2.05209 0.00037 0.00015 0.00131 0.00146 2.05355 R13 2.05560 0.00033 0.00014 0.00119 0.00134 2.05693 R14 2.03542 -0.00007 0.00031 0.00015 0.00046 2.03589 R15 2.03342 -0.00034 0.00039 -0.00054 -0.00015 2.03327 A1 2.07834 -0.00028 -0.00084 -0.00296 -0.00380 2.07454 A2 2.01551 0.00039 0.00031 0.00289 0.00321 2.01872 A3 2.18932 -0.00011 0.00053 0.00007 0.00059 2.18992 A4 2.12600 0.00012 -0.00009 0.00070 0.00061 2.12661 A5 2.12555 -0.00024 -0.00005 -0.00168 -0.00173 2.12382 A6 2.03164 0.00012 0.00014 0.00098 0.00112 2.03275 A7 1.91782 -0.00021 -0.00028 -0.00372 -0.00402 1.91380 A8 1.90088 0.00021 -0.00057 0.00220 0.00163 1.90251 A9 1.97906 -0.00015 0.00216 0.00192 0.00407 1.98313 A10 1.86347 -0.00009 -0.00102 -0.00220 -0.00322 1.86025 A11 1.91399 0.00021 0.00022 0.00085 0.00107 1.91505 A12 1.88473 0.00004 -0.00068 0.00079 0.00011 1.88485 A13 2.01553 0.00039 0.00031 0.00287 0.00318 2.01871 A14 2.07833 -0.00028 -0.00084 -0.00295 -0.00378 2.07454 A15 2.18932 -0.00011 0.00052 0.00008 0.00060 2.18992 A16 1.97906 -0.00015 0.00215 0.00192 0.00406 1.98312 A17 1.91398 0.00021 0.00022 0.00086 0.00107 1.91505 A18 1.88475 0.00003 -0.00066 0.00078 0.00011 1.88486 A19 1.91784 -0.00021 -0.00029 -0.00374 -0.00405 1.91379 A20 1.90088 0.00021 -0.00057 0.00220 0.00163 1.90251 A21 1.86344 -0.00009 -0.00102 -0.00216 -0.00318 1.86026 A22 2.12596 0.00012 -0.00008 0.00074 0.00066 2.12662 A23 2.12554 -0.00024 -0.00005 -0.00167 -0.00172 2.12382 A24 2.03169 0.00011 0.00013 0.00093 0.00106 2.03275 D1 3.13892 0.00021 -0.00070 0.00614 0.00545 -3.13881 D2 -0.00292 0.00018 -0.00039 0.00564 0.00525 0.00233 D3 0.00088 0.00021 0.00019 0.00712 0.00731 0.00819 D4 -3.14096 0.00018 0.00050 0.00662 0.00711 -3.13385 D5 -3.10532 -0.00007 -0.00076 -0.01846 -0.01923 -3.12455 D6 -1.06974 -0.00017 -0.00250 -0.02194 -0.02444 -1.09418 D7 1.02912 -0.00008 -0.00235 -0.01815 -0.02049 1.00863 D8 0.03283 -0.00006 -0.00162 -0.01942 -0.02105 0.01179 D9 2.06841 -0.00017 -0.00335 -0.02290 -0.02626 2.04215 D10 -2.11591 -0.00008 -0.00320 -0.01911 -0.02231 -2.13822 D11 1.19576 -0.00039 0.00176 -0.05677 -0.05500 1.14076 D12 -0.95512 -0.00018 0.00049 -0.05391 -0.05342 -1.00854 D13 -2.97941 -0.00020 0.00196 -0.05223 -0.05027 -3.02968 D14 -0.95510 -0.00018 0.00047 -0.05393 -0.05346 -1.00856 D15 -3.10597 0.00004 -0.00080 -0.05107 -0.05188 3.12533 D16 1.15292 0.00001 0.00067 -0.04940 -0.04873 1.10418 D17 -2.97943 -0.00020 0.00196 -0.05222 -0.05026 -3.02969 D18 1.15289 0.00001 0.00068 -0.04936 -0.04868 1.10420 D19 -0.87141 -0.00001 0.00215 -0.04768 -0.04553 -0.91694 D20 1.02920 -0.00008 -0.00233 -0.01817 -0.02050 1.00870 D21 -3.10523 -0.00007 -0.00076 -0.01850 -0.01926 -3.12449 D22 -1.06968 -0.00017 -0.00249 -0.02195 -0.02444 -1.09412 D23 -2.11586 -0.00008 -0.00320 -0.01910 -0.02229 -2.13815 D24 0.03289 -0.00006 -0.00162 -0.01942 -0.02105 0.01184 D25 2.06844 -0.00017 -0.00336 -0.02287 -0.02623 2.04221 D26 3.13895 0.00021 -0.00069 0.00612 0.00543 -3.13881 D27 -0.00293 0.00018 -0.00040 0.00565 0.00525 0.00232 D28 0.00094 0.00020 0.00021 0.00706 0.00726 0.00820 D29 -3.14094 0.00018 0.00050 0.00659 0.00708 -3.13385 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.116077 0.001800 NO RMS Displacement 0.041075 0.001200 NO Predicted change in Energy=-7.222115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539114 -0.100969 -0.258855 2 1 0 1.603022 -0.191968 -1.333343 3 6 0 2.164405 -0.985262 0.493056 4 6 0 0.727718 1.058798 0.249486 5 1 0 0.742930 1.067119 1.336037 6 1 0 1.194390 1.987143 -0.074882 7 1 0 2.130870 -0.941644 1.568996 8 1 0 2.735358 -1.789609 0.063283 9 6 0 -1.539139 -0.100962 0.258852 10 1 0 -1.603099 -0.191932 1.333340 11 6 0 -0.727729 1.058814 -0.249479 12 6 0 -2.164378 -0.985276 -0.493062 13 1 0 -2.130791 -0.941699 -1.569001 14 1 0 -2.735339 -1.789632 -0.063287 15 1 0 -0.742938 1.067130 -1.336031 16 1 0 -1.194394 1.987147 0.074889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080227 0.000000 3 C 1.318459 2.068865 0.000000 4 C 1.503940 2.199073 2.510294 0.000000 5 H 2.131201 3.074190 2.635048 1.086689 0.000000 6 H 2.124357 2.549358 3.177841 1.088495 1.743832 7 H 2.097128 3.043716 1.077345 2.776996 2.452708 8 H 2.094344 2.405246 1.075949 3.489801 3.708176 9 C 3.121484 3.523711 3.814849 2.546325 2.780751 10 H 3.523757 4.170181 3.940753 2.858632 2.662531 11 C 2.546323 2.858604 3.618570 1.538601 2.162584 12 C 3.814801 3.940648 4.439684 3.618541 4.001296 13 H 3.986416 3.815624 4.764734 3.934458 4.553336 14 H 4.600084 4.794470 4.996401 4.494902 4.713543 15 H 2.780741 2.662491 4.001314 2.162582 3.057409 16 H 3.455963 3.815389 4.504621 2.141688 2.488005 6 7 8 9 10 6 H 0.000000 7 H 3.486706 0.000000 8 H 4.081363 1.830744 0.000000 9 C 3.455972 3.986500 4.600119 0.000000 10 H 3.815417 3.815773 4.794562 1.080228 0.000000 11 C 2.141687 3.934497 4.494920 1.503951 2.199081 12 C 4.504606 4.764781 4.996387 1.318450 2.068858 13 H 4.676252 5.292332 5.202183 2.097126 3.043714 14 H 5.450407 5.202251 5.472161 2.094343 2.405240 15 H 2.488003 4.553363 4.713552 2.131203 3.074192 16 H 2.393474 4.676275 5.450410 2.124357 2.549339 11 12 13 14 15 11 C 0.000000 12 C 2.510298 0.000000 13 H 2.777008 1.077345 0.000000 14 H 3.489815 1.075961 1.830750 0.000000 15 H 1.086690 2.635044 2.452714 3.708184 0.000000 16 H 1.088482 3.177851 3.486740 4.081381 1.743829 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 1.490759 -0.099513 -0.462079 2 1 0 1.410600 -0.190522 -1.535477 3 6 0 2.210866 -0.983798 0.199599 4 6 0 0.754517 1.060259 0.150057 5 1 0 0.914698 1.068591 1.224843 6 1 0 1.173689 1.988601 -0.233738 7 1 0 2.321320 -0.940169 1.270379 8 1 0 2.719311 -1.788149 -0.302566 9 6 0 -1.490782 -0.099502 0.462082 10 1 0 -1.410674 -0.190461 1.535488 11 6 0 -0.754528 1.060270 -0.150069 12 6 0 -2.210835 -0.983823 -0.199589 13 1 0 -2.321237 -0.940257 -1.270377 14 1 0 -2.719285 -1.788175 0.302594 15 1 0 -0.914707 1.068575 -1.224857 16 1 0 -1.173696 1.988606 0.233706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8122523 2.1369603 1.7573473 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1842355051 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= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003830 0.000004 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19586402. 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) = -232.982324609 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0006 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 0.000394339 -0.000586780 -0.000673143 2 1 -0.000171088 -0.000062742 0.000245159 3 6 0.000008581 0.000261376 0.000114744 4 6 0.000348976 0.000376578 0.000878121 5 1 -0.000078582 -0.000054187 0.000021680 6 1 0.000104517 -0.000099433 0.000057232 7 1 0.000037481 -0.000048968 -0.000231609 8 1 -0.000178341 0.000215526 0.000115924 9 6 -0.000387206 -0.000573570 0.000678176 10 1 0.000171441 -0.000062855 -0.000245467 11 6 -0.000348770 0.000360358 -0.000880046 12 6 -0.000017692 0.000245959 -0.000117060 13 1 -0.000037687 -0.000048027 0.000231491 14 1 0.000182564 0.000222011 -0.000119562 15 1 0.000078695 -0.000053140 -0.000020910 16 1 -0.000107228 -0.000092106 -0.000054731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880046 RMS 0.000311745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611970 RMS 0.000173274 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.37D-05 DEPred=-7.22D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 6.9140D-01 5.1944D-01 Trust test= 1.02D+00 RLast= 1.73D-01 DXMaxT set to 5.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00241 0.00469 0.00662 0.01713 0.01720 Eigenvalues --- 0.03202 0.03202 0.03204 0.03243 0.03932 Eigenvalues --- 0.04145 0.05370 0.05473 0.09390 0.09500 Eigenvalues --- 0.12946 0.12973 0.15656 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16035 0.21815 0.21963 Eigenvalues --- 0.22000 0.24189 0.28315 0.31566 0.32614 Eigenvalues --- 0.35160 0.35193 0.35339 0.35413 0.36312 Eigenvalues --- 0.36403 0.36613 0.36684 0.36809 0.37941 Eigenvalues --- 0.62986 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.85601507D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03631 -0.03631 Iteration 1 RMS(Cart)= 0.01763697 RMS(Int)= 0.00011116 Iteration 2 RMS(Cart)= 0.00015778 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04133 -0.00025 0.00003 -0.00044 -0.00041 2.04092 R2 2.49153 -0.00035 0.00001 -0.00040 -0.00039 2.49114 R3 2.84203 0.00036 -0.00013 0.00057 0.00044 2.84248 R4 2.03589 -0.00023 0.00002 -0.00047 -0.00045 2.03544 R5 2.03325 -0.00030 -0.00001 -0.00071 -0.00072 2.03253 R6 2.05354 0.00002 0.00005 0.00032 0.00037 2.05392 R7 2.05696 -0.00006 0.00005 0.00009 0.00014 2.05709 R8 2.90753 0.00061 -0.00043 0.00020 -0.00023 2.90731 R9 2.04133 -0.00025 0.00003 -0.00044 -0.00041 2.04092 R10 2.84206 0.00036 -0.00013 0.00056 0.00044 2.84249 R11 2.49151 -0.00034 0.00001 -0.00038 -0.00037 2.49113 R12 2.05355 0.00002 0.00005 0.00032 0.00037 2.05392 R13 2.05693 -0.00005 0.00005 0.00010 0.00015 2.05708 R14 2.03589 -0.00023 0.00002 -0.00047 -0.00045 2.03544 R15 2.03327 -0.00031 -0.00001 -0.00073 -0.00074 2.03253 A1 2.07454 0.00018 -0.00014 0.00002 -0.00012 2.07442 A2 2.01872 0.00014 0.00012 0.00116 0.00128 2.01999 A3 2.18992 -0.00031 0.00002 -0.00117 -0.00115 2.18877 A4 2.12661 0.00007 0.00002 0.00050 0.00053 2.12714 A5 2.12382 -0.00004 -0.00006 -0.00052 -0.00058 2.12324 A6 2.03275 -0.00003 0.00004 0.00002 0.00006 2.03281 A7 1.91380 0.00013 -0.00015 0.00026 0.00011 1.91391 A8 1.90251 -0.00001 0.00006 -0.00101 -0.00096 1.90155 A9 1.98313 -0.00029 0.00015 -0.00014 0.00001 1.98314 A10 1.86025 -0.00003 -0.00012 -0.00038 -0.00050 1.85975 A11 1.91505 0.00009 0.00004 0.00107 0.00111 1.91616 A12 1.88485 0.00013 0.00000 0.00017 0.00017 1.88502 A13 2.01871 0.00014 0.00012 0.00116 0.00127 2.01998 A14 2.07454 0.00018 -0.00014 0.00002 -0.00012 2.07442 A15 2.18992 -0.00031 0.00002 -0.00118 -0.00115 2.18877 A16 1.98312 -0.00029 0.00015 -0.00014 0.00001 1.98313 A17 1.91505 0.00009 0.00004 0.00107 0.00111 1.91617 A18 1.88486 0.00013 0.00000 0.00015 0.00016 1.88502 A19 1.91379 0.00013 -0.00015 0.00026 0.00011 1.91390 A20 1.90251 -0.00001 0.00006 -0.00102 -0.00096 1.90155 A21 1.86026 -0.00003 -0.00012 -0.00038 -0.00050 1.85976 A22 2.12662 0.00007 0.00002 0.00051 0.00053 2.12715 A23 2.12382 -0.00004 -0.00006 -0.00051 -0.00058 2.12324 A24 2.03275 -0.00003 0.00004 0.00001 0.00005 2.03279 D1 -3.13881 0.00001 0.00020 0.00090 0.00109 -3.13772 D2 0.00233 -0.00001 0.00019 0.00047 0.00066 0.00299 D3 0.00819 -0.00001 0.00027 0.00059 0.00086 0.00905 D4 -3.13385 -0.00003 0.00026 0.00016 0.00042 -3.13343 D5 -3.12455 -0.00012 -0.00070 -0.01911 -0.01981 3.13883 D6 -1.09418 -0.00009 -0.00089 -0.02000 -0.02089 -1.11507 D7 1.00863 -0.00012 -0.00074 -0.02060 -0.02134 0.98729 D8 0.01179 -0.00010 -0.00076 -0.01881 -0.01958 -0.00779 D9 2.04215 -0.00007 -0.00095 -0.01971 -0.02066 2.02149 D10 -2.13822 -0.00011 -0.00081 -0.02031 -0.02112 -2.15934 D11 1.14076 0.00010 -0.00200 0.00030 -0.00170 1.13906 D12 -1.00854 0.00008 -0.00194 -0.00076 -0.00270 -1.01124 D13 -3.02968 -0.00001 -0.00183 -0.00097 -0.00279 -3.03247 D14 -1.00856 0.00008 -0.00194 -0.00075 -0.00269 -1.01125 D15 3.12533 0.00005 -0.00188 -0.00181 -0.00369 3.12164 D16 1.10418 -0.00003 -0.00177 -0.00202 -0.00379 1.10040 D17 -3.02969 -0.00001 -0.00182 -0.00096 -0.00278 -3.03247 D18 1.10420 -0.00003 -0.00177 -0.00202 -0.00378 1.10042 D19 -0.91694 -0.00012 -0.00165 -0.00223 -0.00388 -0.92082 D20 1.00870 -0.00012 -0.00074 -0.02061 -0.02136 0.98735 D21 -3.12449 -0.00012 -0.00070 -0.01911 -0.01981 3.13888 D22 -1.09412 -0.00009 -0.00089 -0.02000 -0.02088 -1.11501 D23 -2.13815 -0.00011 -0.00081 -0.02031 -0.02112 -2.15927 D24 0.01184 -0.00010 -0.00076 -0.01881 -0.01957 -0.00773 D25 2.04221 -0.00007 -0.00095 -0.01969 -0.02065 2.02156 D26 -3.13881 0.00001 0.00020 0.00088 0.00108 -3.13773 D27 0.00232 -0.00001 0.00019 0.00048 0.00067 0.00299 D28 0.00820 -0.00001 0.00026 0.00057 0.00083 0.00903 D29 -3.13385 -0.00003 0.00026 0.00016 0.00042 -3.13344 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.057233 0.001800 NO RMS Displacement 0.017608 0.001200 NO Predicted change in Energy=-1.390507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539419 -0.106554 -0.254743 2 1 0 1.589388 -0.211502 -1.328479 3 6 0 2.180800 -0.976457 0.500037 4 6 0 0.727130 1.054022 0.251010 5 1 0 0.741248 1.064228 1.337757 6 1 0 1.195264 1.981488 -0.074006 7 1 0 2.161134 -0.919806 1.575472 8 1 0 2.751458 -1.781809 0.072716 9 6 0 -1.539442 -0.106545 0.254742 10 1 0 -1.589450 -0.211462 1.328480 11 6 0 -0.727141 1.054035 -0.251006 12 6 0 -2.180773 -0.976478 -0.500042 13 1 0 -2.161077 -0.919861 -1.575478 14 1 0 -2.751436 -1.781834 -0.072726 15 1 0 -0.741260 1.064237 -1.337753 16 1 0 -1.195264 1.981496 0.074020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 C 1.318253 2.068428 0.000000 4 C 1.504173 2.199961 2.509585 0.000000 5 H 2.131633 3.075002 2.634099 1.086886 0.000000 6 H 2.123918 2.556998 3.170212 1.088567 1.743724 7 H 2.097044 3.043275 1.077106 2.776070 2.451320 8 H 2.093501 2.404084 1.075568 3.488787 3.706912 9 C 3.120731 3.508159 3.828461 2.546425 2.783016 10 H 3.508194 4.142999 3.935266 2.851129 2.656995 11 C 2.546424 2.851112 3.625339 1.538481 2.163432 12 C 3.828416 3.935176 4.474760 3.625315 4.010011 13 H 4.012416 3.824757 4.812781 3.946393 4.565856 14 H 4.609895 4.783890 5.030272 4.499700 4.721055 15 H 2.783013 2.656975 4.010030 2.163433 3.058788 16 H 3.456375 3.811893 4.508745 2.141759 2.487668 6 7 8 9 10 6 H 0.000000 7 H 3.474361 0.000000 8 H 4.075005 1.830248 0.000000 9 C 3.456382 4.012478 4.609931 0.000000 10 H 3.811906 3.824870 4.783975 1.080010 0.000000 11 C 2.141761 3.946416 4.499718 1.504182 2.199963 12 C 4.508735 4.812808 5.030260 1.318252 2.068431 13 H 4.683724 5.348831 5.252857 2.097051 3.043282 14 H 5.453350 5.252903 5.504816 2.093503 2.404092 15 H 2.487676 4.565873 4.721068 2.131635 3.075002 16 H 2.395107 4.683728 5.453355 2.123919 2.556974 11 12 13 14 15 11 C 0.000000 12 C 2.509591 0.000000 13 H 2.776089 1.077106 0.000000 14 H 3.488797 1.075571 1.830242 0.000000 15 H 1.086886 2.634099 2.451335 3.706915 0.000000 16 H 1.088560 3.170234 3.474408 4.075028 1.743727 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 1.489870 -0.104761 -0.463676 2 1 0 1.391952 -0.209720 -1.534104 3 6 0 2.228801 -0.974657 0.195910 4 6 0 0.754707 1.055821 0.148795 5 1 0 0.917890 1.066038 1.223312 6 1 0 1.173786 1.983283 -0.237424 7 1 0 2.356967 -0.917995 1.263862 8 1 0 2.735389 -1.780014 -0.305701 9 6 0 -1.489890 -0.104743 0.463681 10 1 0 -1.392012 -0.209649 1.534118 11 6 0 -0.754716 1.055831 -0.148811 12 6 0 -2.228773 -0.974683 -0.195899 13 1 0 -2.356910 -0.918078 -1.263857 14 1 0 -2.735365 -1.780034 0.305725 15 1 0 -0.917900 1.066022 -1.223329 16 1 0 -1.173783 1.983295 0.237396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8703744 2.1170548 1.7484317 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0769693947 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= 110 RedAO= T EigKep= 3.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001369 0.000000 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19586312. 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) = -232.982344316 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0006 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 0.000066645 -0.000474554 -0.000366091 2 1 -0.000134359 0.000078575 0.000112568 3 6 0.000010302 0.000103805 0.000097709 4 6 0.000497346 0.000471107 0.000494101 5 1 -0.000139910 -0.000094002 -0.000148142 6 1 0.000014246 -0.000054089 0.000048156 7 1 0.000016901 -0.000018496 -0.000056627 8 1 0.000024694 -0.000011819 0.000043105 9 6 -0.000062697 -0.000468995 0.000365430 10 1 0.000134110 0.000077672 -0.000112800 11 6 -0.000498290 0.000461696 -0.000493889 12 6 -0.000014290 0.000099395 -0.000097860 13 1 -0.000015534 -0.000017107 0.000056777 14 1 -0.000023332 -0.000009879 -0.000043044 15 1 0.000139998 -0.000092845 0.000148460 16 1 -0.000015829 -0.000050463 -0.000047853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498290 RMS 0.000222555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409732 RMS 0.000116147 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-1.39D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 8.7358D-01 2.1613D-01 Trust test= 1.42D+00 RLast= 7.20D-02 DXMaxT set to 5.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00191 0.00337 0.00662 0.01713 0.01733 Eigenvalues --- 0.03202 0.03202 0.03207 0.03259 0.03930 Eigenvalues --- 0.04390 0.05368 0.05506 0.09504 0.09625 Eigenvalues --- 0.12947 0.12971 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16434 0.21962 0.22000 Eigenvalues --- 0.22234 0.22998 0.28253 0.31566 0.32128 Eigenvalues --- 0.35185 0.35195 0.35413 0.35632 0.36310 Eigenvalues --- 0.36312 0.36613 0.36643 0.36809 0.38212 Eigenvalues --- 0.62986 0.64682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.48182681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71464 -0.71905 0.00441 Iteration 1 RMS(Cart)= 0.01713913 RMS(Int)= 0.00012199 Iteration 2 RMS(Cart)= 0.00017296 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04092 -0.00013 -0.00030 -0.00015 -0.00045 2.04047 R2 2.49114 0.00002 -0.00028 0.00040 0.00013 2.49126 R3 2.84248 0.00030 0.00033 0.00083 0.00116 2.84364 R4 2.03544 -0.00006 -0.00033 0.00012 -0.00021 2.03523 R5 2.03253 0.00000 -0.00051 0.00047 -0.00004 2.03249 R6 2.05392 -0.00015 0.00026 -0.00064 -0.00038 2.05353 R7 2.05709 -0.00005 0.00009 -0.00010 -0.00001 2.05709 R8 2.90731 0.00041 -0.00011 0.00078 0.00067 2.90798 R9 2.04092 -0.00013 -0.00030 -0.00015 -0.00045 2.04047 R10 2.84249 0.00029 0.00033 0.00082 0.00115 2.84364 R11 2.49113 0.00003 -0.00027 0.00040 0.00013 2.49126 R12 2.05392 -0.00015 0.00026 -0.00064 -0.00039 2.05353 R13 2.05708 -0.00005 0.00010 -0.00010 0.00001 2.05709 R14 2.03544 -0.00006 -0.00032 0.00012 -0.00021 2.03523 R15 2.03253 0.00000 -0.00053 0.00048 -0.00005 2.03248 A1 2.07442 0.00018 -0.00007 0.00101 0.00093 2.07535 A2 2.01999 -0.00008 0.00090 -0.00109 -0.00019 2.01980 A3 2.18877 -0.00009 -0.00083 0.00008 -0.00075 2.18801 A4 2.12714 0.00000 0.00037 -0.00024 0.00013 2.12727 A5 2.12324 0.00005 -0.00041 0.00058 0.00017 2.12341 A6 2.03281 -0.00005 0.00004 -0.00034 -0.00030 2.03250 A7 1.91391 0.00013 0.00010 -0.00040 -0.00030 1.91361 A8 1.90155 0.00009 -0.00069 0.00155 0.00086 1.90242 A9 1.98314 -0.00033 -0.00001 -0.00158 -0.00160 1.98154 A10 1.85975 -0.00001 -0.00034 0.00088 0.00054 1.86029 A11 1.91616 0.00001 0.00079 -0.00140 -0.00061 1.91555 A12 1.88502 0.00012 0.00012 0.00116 0.00128 1.88630 A13 2.01998 -0.00008 0.00090 -0.00108 -0.00019 2.01980 A14 2.07442 0.00018 -0.00007 0.00100 0.00093 2.07535 A15 2.18877 -0.00010 -0.00083 0.00007 -0.00075 2.18801 A16 1.98313 -0.00033 -0.00001 -0.00158 -0.00160 1.98154 A17 1.91617 0.00001 0.00079 -0.00140 -0.00061 1.91555 A18 1.88502 0.00012 0.00011 0.00116 0.00128 1.88630 A19 1.91390 0.00013 0.00010 -0.00039 -0.00029 1.91361 A20 1.90155 0.00009 -0.00069 0.00156 0.00086 1.90242 A21 1.85976 -0.00001 -0.00034 0.00087 0.00053 1.86029 A22 2.12715 -0.00001 0.00038 -0.00025 0.00012 2.12727 A23 2.12324 0.00005 -0.00040 0.00058 0.00017 2.12341 A24 2.03279 -0.00005 0.00003 -0.00032 -0.00029 2.03250 D1 -3.13772 -0.00001 0.00076 -0.00099 -0.00024 -3.13796 D2 0.00299 0.00000 0.00045 0.00002 0.00047 0.00346 D3 0.00905 0.00000 0.00058 0.00103 0.00161 0.01066 D4 -3.13343 0.00002 0.00027 0.00205 0.00232 -3.13110 D5 3.13883 -0.00012 -0.01407 -0.00732 -0.02139 3.11744 D6 -1.11507 -0.00001 -0.01482 -0.00560 -0.02042 -1.13549 D7 0.98729 0.00000 -0.01516 -0.00407 -0.01923 0.96806 D8 -0.00779 -0.00014 -0.01390 -0.00929 -0.02319 -0.03098 D9 2.02149 -0.00002 -0.01465 -0.00757 -0.02222 1.99928 D10 -2.15934 -0.00001 -0.01499 -0.00603 -0.02102 -2.18036 D11 1.13906 -0.00004 -0.00097 -0.00590 -0.00687 1.13219 D12 -1.01124 0.00002 -0.00169 -0.00319 -0.00488 -1.01612 D13 -3.03247 -0.00004 -0.00178 -0.00412 -0.00590 -3.03837 D14 -1.01125 0.00003 -0.00169 -0.00319 -0.00487 -1.01612 D15 3.12164 0.00009 -0.00241 -0.00048 -0.00289 3.11875 D16 1.10040 0.00002 -0.00249 -0.00141 -0.00390 1.09650 D17 -3.03247 -0.00004 -0.00177 -0.00413 -0.00590 -3.03837 D18 1.10042 0.00002 -0.00249 -0.00142 -0.00391 1.09650 D19 -0.92082 -0.00005 -0.00257 -0.00236 -0.00493 -0.92575 D20 0.98735 0.00000 -0.01517 -0.00407 -0.01924 0.96810 D21 3.13888 -0.00012 -0.01407 -0.00733 -0.02140 3.11748 D22 -1.11501 -0.00001 -0.01482 -0.00562 -0.02044 -1.13544 D23 -2.15927 -0.00001 -0.01499 -0.00605 -0.02104 -2.18031 D24 -0.00773 -0.00014 -0.01389 -0.00931 -0.02320 -0.03093 D25 2.02156 -0.00002 -0.01464 -0.00760 -0.02223 1.99933 D26 -3.13773 -0.00001 0.00075 -0.00098 -0.00023 -3.13796 D27 0.00299 0.00000 0.00045 0.00002 0.00047 0.00346 D28 0.00903 0.00000 0.00056 0.00106 0.00162 0.01066 D29 -3.13344 0.00002 0.00027 0.00205 0.00232 -3.13111 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.053913 0.001800 NO RMS Displacement 0.017097 0.001200 NO Predicted change in Energy=-8.381427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537014 -0.113119 -0.250435 2 1 0 1.571756 -0.231845 -1.323097 3 6 0 2.194137 -0.968873 0.507090 4 6 0 0.726989 1.051289 0.251959 5 1 0 0.739109 1.062968 1.338512 6 1 0 1.197454 1.977228 -0.074027 7 1 0 2.189661 -0.897405 1.581702 8 1 0 2.763751 -1.776632 0.082989 9 6 0 -1.537030 -0.113112 0.250436 10 1 0 -1.571803 -0.231813 1.323099 11 6 0 -0.727002 1.051295 -0.251958 12 6 0 -2.194115 -0.968891 -0.507092 13 1 0 -2.189607 -0.897448 -1.581705 14 1 0 -2.763727 -1.776653 -0.082996 15 1 0 -0.739124 1.062975 -1.338511 16 1 0 -1.197462 1.977236 0.074033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079772 0.000000 3 C 1.318320 2.068853 0.000000 4 C 1.504788 2.200196 2.509715 0.000000 5 H 2.131804 3.074736 2.633771 1.086683 0.000000 6 H 2.125082 2.565205 3.163951 1.088563 1.743909 7 H 2.097088 3.043458 1.076995 2.775794 2.450777 8 H 2.093640 2.405057 1.075545 3.489139 3.706595 9 C 3.114581 3.486352 3.836640 2.545900 2.783501 10 H 3.486379 4.109053 3.923192 2.842206 2.648964 11 C 2.545905 2.842195 3.631844 1.538838 2.163149 12 C 3.836605 3.923122 4.503923 3.631822 4.017276 13 H 4.034248 3.828545 4.856478 3.958084 4.576929 14 H 4.614299 4.766623 5.057779 4.504947 4.728001 15 H 2.783507 2.648954 4.017296 2.163150 3.058042 16 H 3.457198 3.807962 4.513318 2.143022 2.486986 6 7 8 9 10 6 H 0.000000 7 H 3.462575 0.000000 8 H 4.070554 1.829962 0.000000 9 C 3.457195 4.034304 4.614331 0.000000 10 H 3.807967 3.828642 4.766694 1.079771 0.000000 11 C 2.143022 3.958114 4.504966 1.504788 2.200196 12 C 4.513303 4.856507 5.057773 1.318320 2.068854 13 H 4.691379 5.402327 5.299049 2.097089 3.043459 14 H 5.457349 5.299090 5.529969 2.093641 2.405061 15 H 2.486988 4.576955 4.728019 2.131803 3.074736 16 H 2.399488 4.691399 5.457363 2.125083 2.565189 11 12 13 14 15 11 C 0.000000 12 C 2.509714 0.000000 13 H 2.775795 1.076995 0.000000 14 H 3.489139 1.075544 1.829958 0.000000 15 H 1.086683 2.633769 2.450777 3.706592 0.000000 16 H 1.088563 3.163967 3.462605 4.070569 1.743911 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 1.486201 -0.110951 -0.465120 2 1 0 1.369014 -0.229685 -1.531927 3 6 0 2.243779 -0.966699 0.191950 4 6 0 0.755298 1.053461 0.146690 5 1 0 0.920840 1.065149 1.220627 6 1 0 1.174976 1.979398 -0.242514 7 1 0 2.391204 -0.895223 1.256410 8 1 0 2.747746 -1.774462 -0.308383 9 6 0 -1.486215 -0.110938 0.465125 10 1 0 -1.369059 -0.229632 1.531939 11 6 0 -0.755311 1.053464 -0.146704 12 6 0 -2.243754 -0.966723 -0.191940 13 1 0 -2.391148 -0.895289 -1.256408 14 1 0 -2.747720 -1.774482 0.308399 15 1 0 -0.920855 1.065136 -1.220640 16 1 0 -1.174984 1.979408 0.242491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9168397 2.1025713 1.7416644 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9934673385 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= 110 RedAO= T EigKep= 3.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001489 0.000000 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19586207. 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) = -232.982352865 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0006 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 0.000083782 -0.000073754 0.000014986 2 1 -0.000044865 0.000025934 -0.000022170 3 6 -0.000023055 0.000087486 -0.000073704 4 6 0.000137407 0.000084566 0.000180808 5 1 -0.000023617 -0.000007168 -0.000018246 6 1 -0.000021935 -0.000074415 -0.000012612 7 1 -0.000017055 0.000001081 0.000026607 8 1 -0.000002841 -0.000043288 0.000005932 9 6 -0.000083528 -0.000072982 -0.000015442 10 1 0.000044876 0.000025694 0.000022357 11 6 -0.000137473 0.000083594 -0.000179675 12 6 0.000022595 0.000086744 0.000072755 13 1 0.000017349 0.000001633 -0.000026532 14 1 0.000002545 -0.000043518 -0.000005127 15 1 0.000023670 -0.000006958 0.000017920 16 1 0.000022145 -0.000074648 0.000012142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180808 RMS 0.000063824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116251 RMS 0.000037648 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.55D-06 DEPred=-8.38D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 8.7358D-01 2.2653D-01 Trust test= 1.02D+00 RLast= 7.55D-02 DXMaxT set to 5.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.00330 0.00662 0.01713 0.01762 Eigenvalues --- 0.03202 0.03202 0.03234 0.03246 0.03941 Eigenvalues --- 0.04456 0.05351 0.05369 0.09489 0.09504 Eigenvalues --- 0.12861 0.12937 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16093 0.21543 0.21961 Eigenvalues --- 0.22000 0.22468 0.28163 0.31566 0.31856 Eigenvalues --- 0.35152 0.35193 0.35413 0.35506 0.36312 Eigenvalues --- 0.36333 0.36613 0.36660 0.36809 0.38914 Eigenvalues --- 0.62986 0.65684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.38860386D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02137 -0.01562 -0.05312 0.04737 Iteration 1 RMS(Cart)= 0.00187393 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04047 0.00002 -0.00005 0.00009 0.00004 2.04051 R2 2.49126 -0.00007 -0.00001 -0.00010 -0.00011 2.49116 R3 2.84364 0.00002 0.00019 -0.00010 0.00009 2.84373 R4 2.03523 0.00003 -0.00003 0.00011 0.00008 2.03530 R5 2.03249 0.00003 0.00000 0.00010 0.00010 2.03259 R6 2.05353 -0.00002 -0.00008 -0.00002 -0.00009 2.05344 R7 2.05709 -0.00007 -0.00006 -0.00015 -0.00022 2.05687 R8 2.90798 0.00012 0.00057 -0.00002 0.00055 2.90853 R9 2.04047 0.00002 -0.00005 0.00010 0.00004 2.04051 R10 2.84364 0.00002 0.00019 -0.00010 0.00009 2.84373 R11 2.49126 -0.00007 -0.00001 -0.00010 -0.00011 2.49116 R12 2.05353 -0.00002 -0.00008 -0.00002 -0.00009 2.05344 R13 2.05709 -0.00007 -0.00006 -0.00015 -0.00022 2.05687 R14 2.03523 0.00003 -0.00003 0.00011 0.00008 2.03530 R15 2.03248 0.00003 0.00000 0.00010 0.00010 2.03259 A1 2.07535 0.00005 0.00020 0.00021 0.00041 2.07576 A2 2.01980 -0.00005 -0.00015 -0.00024 -0.00039 2.01941 A3 2.18801 -0.00001 -0.00005 0.00004 -0.00001 2.18800 A4 2.12727 -0.00002 -0.00002 -0.00015 -0.00018 2.12709 A5 2.12341 0.00003 0.00008 0.00015 0.00023 2.12364 A6 2.03250 -0.00001 -0.00006 0.00000 -0.00006 2.03245 A7 1.91361 0.00005 0.00018 0.00022 0.00041 1.91401 A8 1.90242 0.00001 -0.00006 -0.00009 -0.00015 1.90226 A9 1.98154 -0.00011 -0.00023 -0.00049 -0.00072 1.98082 A10 1.86029 0.00000 0.00016 0.00028 0.00044 1.86073 A11 1.91555 0.00002 -0.00006 0.00008 0.00002 1.91557 A12 1.88630 0.00003 0.00002 0.00004 0.00006 1.88636 A13 2.01980 -0.00005 -0.00015 -0.00024 -0.00039 2.01941 A14 2.07535 0.00005 0.00020 0.00021 0.00041 2.07576 A15 2.18801 -0.00001 -0.00005 0.00004 -0.00001 2.18800 A16 1.98154 -0.00011 -0.00023 -0.00049 -0.00071 1.98082 A17 1.91555 0.00002 -0.00006 0.00008 0.00002 1.91557 A18 1.88630 0.00003 0.00002 0.00004 0.00006 1.88636 A19 1.91361 0.00005 0.00019 0.00022 0.00041 1.91402 A20 1.90242 0.00001 -0.00006 -0.00009 -0.00015 1.90226 A21 1.86029 0.00000 0.00016 0.00028 0.00044 1.86073 A22 2.12727 -0.00003 -0.00003 -0.00016 -0.00018 2.12709 A23 2.12341 0.00003 0.00008 0.00015 0.00023 2.12364 A24 2.03250 0.00000 -0.00006 0.00001 -0.00005 2.03245 D1 -3.13796 0.00002 -0.00026 0.00114 0.00089 -3.13707 D2 0.00346 -0.00001 -0.00023 0.00002 -0.00022 0.00324 D3 0.01066 0.00000 -0.00031 0.00008 -0.00023 0.01043 D4 -3.13110 -0.00003 -0.00028 -0.00105 -0.00134 -3.13244 D5 3.11744 -0.00003 0.00034 -0.00078 -0.00044 3.11700 D6 -1.13549 0.00001 0.00060 -0.00037 0.00024 -1.13525 D7 0.96806 -0.00001 0.00044 -0.00070 -0.00026 0.96780 D8 -0.03098 -0.00001 0.00039 0.00026 0.00065 -0.03033 D9 1.99928 0.00003 0.00065 0.00067 0.00132 2.00060 D10 -2.18036 0.00001 0.00049 0.00034 0.00083 -2.17953 D11 1.13219 0.00003 0.00245 -0.00045 0.00200 1.13419 D12 -1.01612 0.00002 0.00241 -0.00045 0.00196 -1.01416 D13 -3.03837 0.00000 0.00224 -0.00085 0.00139 -3.03698 D14 -1.01612 0.00002 0.00241 -0.00045 0.00196 -1.01416 D15 3.11875 0.00002 0.00237 -0.00045 0.00192 3.12067 D16 1.09650 -0.00001 0.00220 -0.00085 0.00135 1.09785 D17 -3.03837 0.00000 0.00224 -0.00085 0.00139 -3.03698 D18 1.09650 -0.00001 0.00220 -0.00085 0.00135 1.09785 D19 -0.92575 -0.00004 0.00203 -0.00125 0.00078 -0.92497 D20 0.96810 -0.00001 0.00044 -0.00071 -0.00028 0.96783 D21 3.11748 -0.00003 0.00034 -0.00079 -0.00045 3.11703 D22 -1.13544 0.00001 0.00060 -0.00038 0.00022 -1.13523 D23 -2.18031 0.00001 0.00048 0.00032 0.00081 -2.17950 D24 -0.03093 -0.00001 0.00039 0.00025 0.00064 -0.03030 D25 1.99933 0.00003 0.00065 0.00065 0.00130 2.00063 D26 -3.13796 0.00002 -0.00026 0.00114 0.00088 -3.13707 D27 0.00346 -0.00001 -0.00023 0.00002 -0.00022 0.00324 D28 0.01066 0.00000 -0.00030 0.00007 -0.00023 0.01043 D29 -3.13111 -0.00003 -0.00028 -0.00105 -0.00133 -3.13244 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004744 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-3.906063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536920 -0.112256 -0.250732 2 1 0 1.571682 -0.229575 -1.323570 3 6 0 2.192729 -0.969505 0.506140 4 6 0 0.726913 1.051812 0.252627 5 1 0 0.738127 1.062509 1.339150 6 1 0 1.197546 1.977816 -0.072554 7 1 0 2.187151 -0.899449 1.580880 8 1 0 2.761503 -1.777725 0.081651 9 6 0 -1.536929 -0.112256 0.250733 10 1 0 -1.571714 -0.229559 1.323572 11 6 0 -0.726923 1.051813 -0.252627 12 6 0 -2.192713 -0.969524 -0.506141 13 1 0 -2.187113 -0.899483 -1.580882 14 1 0 -2.761485 -1.777745 -0.081653 15 1 0 -0.738137 1.062509 -1.339150 16 1 0 -1.197555 1.977817 0.072555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 C 1.318264 2.069066 0.000000 4 C 1.504838 2.199997 2.509704 0.000000 5 H 2.132104 3.074796 2.634171 1.086634 0.000000 6 H 2.124929 2.564681 3.164171 1.088449 1.744065 7 H 2.096969 3.043578 1.077036 2.775603 2.450996 8 H 2.093769 2.405637 1.075599 3.489279 3.707058 9 C 3.114485 3.486497 3.835422 2.545592 2.782194 10 H 3.486516 4.109538 3.922595 2.841218 2.646705 11 C 2.545593 2.841208 3.631229 1.539130 2.163386 12 C 3.835401 3.922548 4.500757 3.631218 4.015479 13 H 4.032052 3.826686 4.852173 3.957380 4.575262 14 H 4.612887 4.766081 5.054008 4.504116 4.725781 15 H 2.782195 2.646694 4.015489 2.163386 3.058209 16 H 3.456916 3.806628 4.513173 2.143242 2.487753 6 7 8 9 10 6 H 0.000000 7 H 3.462920 0.000000 8 H 4.071096 1.830010 0.000000 9 C 3.456916 4.032089 4.612905 0.000000 10 H 3.806635 3.826752 4.766126 1.079793 0.000000 11 C 2.143243 3.957398 4.504125 1.504838 2.199997 12 C 4.513166 4.852193 5.054002 1.318263 2.069066 13 H 4.691462 5.397307 5.293782 2.096969 3.043577 14 H 5.456945 5.293810 5.525402 2.093770 2.405638 15 H 2.487754 4.575278 4.725789 2.132104 3.074797 16 H 2.399493 4.691475 5.456951 2.124929 2.564672 11 12 13 14 15 11 C 0.000000 12 C 2.509703 0.000000 13 H 2.775602 1.077036 0.000000 14 H 3.489280 1.075599 1.830010 0.000000 15 H 1.086633 2.634170 2.450995 3.707058 0.000000 16 H 1.088449 3.164181 3.462936 4.071106 1.744065 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 1.486199 -0.110252 -0.464976 2 1 0 1.369313 -0.227575 -1.531993 3 6 0 2.242193 -0.967499 0.191848 4 6 0 0.755277 1.053820 0.147582 5 1 0 0.919610 1.064521 1.221664 6 1 0 1.175348 1.979821 -0.240726 7 1 0 2.388240 -0.897439 1.256633 8 1 0 2.745416 -1.775722 -0.308608 9 6 0 -1.486208 -0.110243 0.464978 10 1 0 -1.369344 -0.227542 1.532001 11 6 0 -0.755284 1.053821 -0.147590 12 6 0 -2.242179 -0.967513 -0.191842 13 1 0 -2.388205 -0.897476 -1.256632 14 1 0 -2.745403 -1.775731 0.308620 15 1 0 -0.919616 1.064513 -1.221672 16 1 0 -1.175350 1.979828 0.240710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9116920 2.1044930 1.7426239 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0080133330 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= 110 RedAO= T EigKep= 3.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000096 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19586207. 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) = -232.982353219 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0006 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 -0.000016440 -0.000031608 0.000024795 2 1 0.000008393 0.000012908 -0.000001174 3 6 -0.000018498 -0.000023041 -0.000017059 4 6 0.000016020 0.000007179 -0.000011228 5 1 -0.000002233 0.000001515 -0.000001743 6 1 -0.000001150 0.000007970 0.000001360 7 1 0.000010577 0.000008773 -0.000003597 8 1 0.000005340 0.000016297 0.000006812 9 6 0.000016484 -0.000031453 -0.000024561 10 1 -0.000008226 0.000012850 0.000001201 11 6 -0.000015913 0.000007267 0.000011332 12 6 0.000018156 -0.000023220 0.000016774 13 1 -0.000010548 0.000008700 0.000003622 14 1 -0.000005234 0.000016484 -0.000006825 15 1 0.000002294 0.000001431 0.000001668 16 1 0.000000978 0.000007949 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031608 RMS 0.000013420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016946 RMS 0.000007193 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.54D-07 DEPred=-3.91D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 6.18D-03 DXMaxT set to 5.19D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00202 0.00337 0.00662 0.01714 0.01908 Eigenvalues --- 0.03202 0.03202 0.03221 0.03600 0.03945 Eigenvalues --- 0.04722 0.05321 0.05370 0.09443 0.09482 Eigenvalues --- 0.12747 0.12932 0.14805 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16034 0.20716 0.21961 Eigenvalues --- 0.22000 0.22944 0.28250 0.31566 0.31969 Eigenvalues --- 0.35143 0.35193 0.35413 0.35645 0.36312 Eigenvalues --- 0.36358 0.36613 0.36667 0.36809 0.39006 Eigenvalues --- 0.62986 0.65375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.24194242D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82938 0.20736 -0.07193 0.02702 0.00817 Iteration 1 RMS(Cart)= 0.00010700 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04051 0.00000 -0.00002 0.00002 0.00000 2.04052 R2 2.49116 -0.00001 0.00003 -0.00006 -0.00003 2.49113 R3 2.84373 0.00000 0.00004 -0.00003 0.00001 2.84374 R4 2.03530 0.00000 -0.00001 0.00000 0.00000 2.03530 R5 2.03259 -0.00001 0.00001 -0.00003 -0.00003 2.03256 R6 2.05344 0.00000 -0.00002 0.00002 0.00000 2.05344 R7 2.05687 0.00001 0.00002 -0.00002 0.00000 2.05687 R8 2.90853 0.00000 0.00003 0.00000 0.00004 2.90857 R9 2.04051 0.00000 -0.00002 0.00002 0.00000 2.04052 R10 2.84373 0.00000 0.00004 -0.00003 0.00001 2.84374 R11 2.49116 -0.00001 0.00003 -0.00006 -0.00003 2.49113 R12 2.05344 0.00000 -0.00002 0.00002 0.00000 2.05344 R13 2.05687 0.00001 0.00002 -0.00002 0.00000 2.05687 R14 2.03530 0.00000 -0.00001 0.00000 0.00000 2.03530 R15 2.03259 -0.00001 0.00001 -0.00003 -0.00003 2.03256 A1 2.07576 0.00000 0.00000 0.00002 0.00002 2.07578 A2 2.01941 -0.00001 -0.00001 -0.00006 -0.00007 2.01934 A3 2.18800 0.00001 0.00001 0.00004 0.00005 2.18805 A4 2.12709 0.00000 0.00001 -0.00004 -0.00002 2.12707 A5 2.12364 0.00000 0.00000 0.00003 0.00003 2.12367 A6 2.03245 0.00000 -0.00001 0.00001 -0.00001 2.03244 A7 1.91401 0.00000 -0.00005 0.00008 0.00003 1.91404 A8 1.90226 0.00001 0.00008 -0.00004 0.00004 1.90230 A9 1.98082 -0.00001 0.00003 -0.00009 -0.00006 1.98076 A10 1.86073 0.00000 -0.00001 0.00002 0.00001 1.86074 A11 1.91557 0.00000 -0.00007 0.00006 -0.00001 1.91556 A12 1.88636 0.00000 0.00003 -0.00003 0.00000 1.88636 A13 2.01941 -0.00001 -0.00001 -0.00006 -0.00007 2.01934 A14 2.07576 0.00000 0.00000 0.00002 0.00002 2.07578 A15 2.18800 0.00001 0.00001 0.00004 0.00005 2.18805 A16 1.98082 -0.00001 0.00003 -0.00009 -0.00006 1.98076 A17 1.91557 0.00000 -0.00007 0.00006 -0.00001 1.91556 A18 1.88636 0.00000 0.00003 -0.00003 0.00000 1.88636 A19 1.91402 0.00000 -0.00005 0.00008 0.00003 1.91404 A20 1.90226 0.00001 0.00008 -0.00004 0.00004 1.90230 A21 1.86073 0.00000 -0.00001 0.00002 0.00001 1.86074 A22 2.12709 0.00000 0.00001 -0.00004 -0.00002 2.12707 A23 2.12364 0.00000 0.00000 0.00003 0.00003 2.12368 A24 2.03245 0.00000 -0.00001 0.00001 -0.00001 2.03244 D1 -3.13707 -0.00002 -0.00024 -0.00024 -0.00048 -3.13755 D2 0.00324 0.00001 -0.00001 0.00006 0.00005 0.00329 D3 0.01043 -0.00001 0.00001 -0.00011 -0.00010 0.01033 D4 -3.13244 0.00002 0.00024 0.00019 0.00043 -3.13201 D5 3.11700 0.00000 0.00014 0.00012 0.00026 3.11727 D6 -1.13525 0.00001 0.00014 0.00017 0.00031 -1.13494 D7 0.96780 0.00001 0.00026 0.00004 0.00030 0.96810 D8 -0.03033 -0.00001 -0.00010 -0.00001 -0.00011 -0.03043 D9 2.00060 0.00000 -0.00010 0.00004 -0.00006 2.00054 D10 -2.17953 0.00000 0.00001 -0.00008 -0.00007 -2.17960 D11 1.13419 -0.00001 -0.00008 -0.00005 -0.00013 1.13406 D12 -1.01416 0.00000 0.00002 -0.00013 -0.00012 -1.01428 D13 -3.03698 0.00000 0.00006 -0.00018 -0.00012 -3.03710 D14 -1.01416 0.00000 0.00002 -0.00013 -0.00012 -1.01428 D15 3.12067 0.00000 0.00012 -0.00022 -0.00010 3.12057 D16 1.09785 0.00000 0.00016 -0.00026 -0.00011 1.09775 D17 -3.03698 0.00000 0.00006 -0.00018 -0.00012 -3.03710 D18 1.09785 0.00000 0.00016 -0.00026 -0.00010 1.09775 D19 -0.92497 0.00000 0.00019 -0.00030 -0.00011 -0.92508 D20 0.96783 0.00001 0.00026 0.00003 0.00029 0.96812 D21 3.11703 0.00000 0.00014 0.00011 0.00025 3.11729 D22 -1.13523 0.00001 0.00015 0.00015 0.00030 -1.13492 D23 -2.17950 0.00000 0.00001 -0.00009 -0.00008 -2.17958 D24 -0.03030 -0.00001 -0.00010 -0.00002 -0.00012 -0.03041 D25 2.00063 0.00000 -0.00010 0.00003 -0.00007 2.00056 D26 -3.13707 -0.00002 -0.00024 -0.00024 -0.00048 -3.13755 D27 0.00324 0.00001 -0.00001 0.00006 0.00005 0.00329 D28 0.01043 -0.00001 0.00001 -0.00011 -0.00010 0.01033 D29 -3.13244 0.00002 0.00024 0.00019 0.00043 -3.13201 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-2.823770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3183 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5048 -DE/DX = 0.0 ! ! R4 R(3,7) 1.077 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,11) 1.5391 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5048 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3183 -DE/DX = 0.0 ! ! R12 R(11,15) 1.0866 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0884 -DE/DX = 0.0 ! ! R14 R(12,13) 1.077 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0756 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9323 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.7035 -DE/DX = 0.0 ! ! A3 A(3,1,4) 125.3634 -DE/DX = 0.0 ! ! A4 A(1,3,7) 121.8735 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.6758 -DE/DX = 0.0 ! ! A6 A(7,3,8) 116.4507 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.665 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.9916 -DE/DX = 0.0 ! ! A9 A(1,4,11) 113.4928 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6121 -DE/DX = 0.0 ! ! A11 A(5,4,11) 109.7543 -DE/DX = 0.0 ! ! A12 A(6,4,11) 108.0805 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.7035 -DE/DX = 0.0 ! ! A14 A(10,9,12) 118.9323 -DE/DX = 0.0 ! ! A15 A(11,9,12) 125.3634 -DE/DX = 0.0 ! ! A16 A(4,11,9) 113.4928 -DE/DX = 0.0 ! ! A17 A(4,11,15) 109.7543 -DE/DX = 0.0 ! ! A18 A(4,11,16) 108.0805 -DE/DX = 0.0 ! ! A19 A(9,11,15) 109.665 -DE/DX = 0.0 ! ! A20 A(9,11,16) 108.9916 -DE/DX = 0.0 ! ! A21 A(15,11,16) 106.6121 -DE/DX = 0.0 ! ! A22 A(9,12,13) 121.8734 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6759 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.4507 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -179.7408 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.1859 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 0.5977 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -179.4756 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 178.5912 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -65.0453 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) 55.4508 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) -1.7376 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 114.6259 -DE/DX = 0.0 ! ! D10 D(3,1,4,11) -124.878 -DE/DX = 0.0 ! ! D11 D(1,4,11,9) 64.9842 -DE/DX = 0.0 ! ! D12 D(1,4,11,15) -58.1072 -DE/DX = 0.0 ! ! D13 D(1,4,11,16) -174.0063 -DE/DX = 0.0 ! ! D14 D(5,4,11,9) -58.1072 -DE/DX = 0.0 ! ! D15 D(5,4,11,15) 178.8015 -DE/DX = 0.0 ! ! D16 D(5,4,11,16) 62.9023 -DE/DX = 0.0 ! ! D17 D(6,4,11,9) -174.0063 -DE/DX = 0.0 ! ! D18 D(6,4,11,15) 62.9023 -DE/DX = 0.0 ! ! D19 D(6,4,11,16) -52.9968 -DE/DX = 0.0 ! ! D20 D(10,9,11,4) 55.4524 -DE/DX = 0.0 ! ! D21 D(10,9,11,15) 178.5928 -DE/DX = 0.0 ! ! D22 D(10,9,11,16) -65.0436 -DE/DX = 0.0 ! ! D23 D(12,9,11,4) -124.8763 -DE/DX = 0.0 ! ! D24 D(12,9,11,15) -1.7359 -DE/DX = 0.0 ! ! D25 D(12,9,11,16) 114.6277 -DE/DX = 0.0 ! ! D26 D(10,9,12,13) -179.741 -DE/DX = 0.0 ! ! D27 D(10,9,12,14) 0.1858 -DE/DX = 0.0 ! ! D28 D(11,9,12,13) 0.5975 -DE/DX = 0.0 ! ! D29 D(11,9,12,14) -179.4758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536920 -0.112256 -0.250732 2 1 0 1.571682 -0.229575 -1.323570 3 6 0 2.192729 -0.969505 0.506140 4 6 0 0.726913 1.051812 0.252627 5 1 0 0.738127 1.062509 1.339150 6 1 0 1.197546 1.977816 -0.072554 7 1 0 2.187151 -0.899449 1.580880 8 1 0 2.761503 -1.777725 0.081651 9 6 0 -1.536929 -0.112256 0.250733 10 1 0 -1.571714 -0.229559 1.323572 11 6 0 -0.726923 1.051813 -0.252627 12 6 0 -2.192713 -0.969524 -0.506141 13 1 0 -2.187113 -0.899483 -1.580882 14 1 0 -2.761485 -1.777745 -0.081653 15 1 0 -0.738137 1.062509 -1.339150 16 1 0 -1.197555 1.977817 0.072555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 C 1.318264 2.069066 0.000000 4 C 1.504838 2.199997 2.509704 0.000000 5 H 2.132104 3.074796 2.634171 1.086634 0.000000 6 H 2.124929 2.564681 3.164171 1.088449 1.744065 7 H 2.096969 3.043578 1.077036 2.775603 2.450996 8 H 2.093769 2.405637 1.075599 3.489279 3.707058 9 C 3.114485 3.486497 3.835422 2.545592 2.782194 10 H 3.486516 4.109538 3.922595 2.841218 2.646705 11 C 2.545593 2.841208 3.631229 1.539130 2.163386 12 C 3.835401 3.922548 4.500757 3.631218 4.015479 13 H 4.032052 3.826686 4.852173 3.957380 4.575262 14 H 4.612887 4.766081 5.054008 4.504116 4.725781 15 H 2.782195 2.646694 4.015489 2.163386 3.058209 16 H 3.456916 3.806628 4.513173 2.143242 2.487753 6 7 8 9 10 6 H 0.000000 7 H 3.462920 0.000000 8 H 4.071096 1.830010 0.000000 9 C 3.456916 4.032089 4.612905 0.000000 10 H 3.806635 3.826752 4.766126 1.079793 0.000000 11 C 2.143243 3.957398 4.504125 1.504838 2.199997 12 C 4.513166 4.852193 5.054002 1.318263 2.069066 13 H 4.691462 5.397307 5.293782 2.096969 3.043577 14 H 5.456945 5.293810 5.525402 2.093770 2.405638 15 H 2.487754 4.575278 4.725789 2.132104 3.074797 16 H 2.399493 4.691475 5.456951 2.124929 2.564672 11 12 13 14 15 11 C 0.000000 12 C 2.509703 0.000000 13 H 2.775602 1.077036 0.000000 14 H 3.489280 1.075599 1.830010 0.000000 15 H 1.086633 2.634170 2.450995 3.707058 0.000000 16 H 1.088449 3.164181 3.462936 4.071106 1.744065 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 1.486199 -0.110252 -0.464976 2 1 0 1.369313 -0.227575 -1.531993 3 6 0 2.242193 -0.967499 0.191848 4 6 0 0.755277 1.053820 0.147582 5 1 0 0.919610 1.064521 1.221664 6 1 0 1.175348 1.979821 -0.240726 7 1 0 2.388240 -0.897439 1.256633 8 1 0 2.745416 -1.775722 -0.308608 9 6 0 -1.486208 -0.110243 0.464978 10 1 0 -1.369344 -0.227542 1.532001 11 6 0 -0.755284 1.053821 -0.147590 12 6 0 -2.242179 -0.967513 -0.191842 13 1 0 -2.388205 -0.897476 -1.256632 14 1 0 -2.745403 -1.775731 0.308620 15 1 0 -0.919616 1.064513 -1.221672 16 1 0 -1.175350 1.979828 0.240710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9116920 2.1044930 1.7426239 ********************************************************************** 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) (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 -- -11.22559 -11.22540 -11.22493 -11.22457 -11.21214 Alpha occ. eigenvalues -- -11.21214 -1.09563 -1.04402 -0.97334 -0.86262 Alpha occ. eigenvalues -- -0.75936 -0.75249 -0.64095 -0.63062 -0.59604 Alpha occ. eigenvalues -- -0.59523 -0.55154 -0.52255 -0.50213 -0.47626 Alpha occ. eigenvalues -- -0.46984 -0.35642 -0.35518 Alpha virt. eigenvalues -- 0.18523 0.19365 0.25585 0.25981 0.27726 Alpha virt. eigenvalues -- 0.29228 0.30611 0.32785 0.33719 0.34975 Alpha virt. eigenvalues -- 0.35418 0.35732 0.41264 0.46390 0.48518 Alpha virt. eigenvalues -- 0.53565 0.56168 0.68318 0.69633 0.72487 Alpha virt. eigenvalues -- 0.73807 0.74724 0.81471 0.83415 0.86679 Alpha virt. eigenvalues -- 0.90696 0.91202 0.92278 0.94954 0.96280 Alpha virt. eigenvalues -- 0.98450 1.03834 1.06984 1.12549 1.12637 Alpha virt. eigenvalues -- 1.14524 1.16172 1.17700 1.18379 1.19486 Alpha virt. eigenvalues -- 1.22252 1.22420 1.25465 1.25768 1.35749 Alpha virt. eigenvalues -- 1.37058 1.41234 1.50454 1.58137 1.60461 Alpha virt. eigenvalues -- 1.64745 1.75276 1.77401 1.89280 1.90231 Alpha virt. eigenvalues -- 1.95994 2.00161 2.06172 2.17900 2.20631 Alpha virt. eigenvalues -- 2.21601 2.28111 2.30404 2.31361 2.34642 Alpha virt. eigenvalues -- 2.46385 2.49592 2.53858 2.57128 2.60643 Alpha virt. eigenvalues -- 2.68328 2.71690 2.80328 2.81613 2.86013 Alpha virt. eigenvalues -- 2.95755 2.96430 3.15300 3.18482 3.25894 Alpha virt. eigenvalues -- 3.28353 4.52425 4.58308 4.62251 4.79014 Alpha virt. eigenvalues -- 4.81781 4.94529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922160 0.390782 0.666366 0.353436 -0.047361 -0.042272 2 H 0.390782 0.509599 -0.036946 -0.042527 0.003340 -0.000277 3 C 0.666366 -0.036946 5.022498 -0.045522 0.000498 -0.000903 4 C 0.353436 -0.042527 -0.045522 5.104489 0.400178 0.403328 5 H -0.047361 0.003340 0.000498 0.400178 0.537308 -0.027043 6 H -0.042272 -0.000277 -0.000903 0.403328 -0.027043 0.541235 7 H -0.043992 0.003542 0.397530 -0.004579 0.002973 0.000130 8 H -0.037372 -0.003717 0.395705 0.003042 0.000098 -0.000131 9 C 0.001684 0.000164 0.000960 -0.059609 -0.002914 0.005024 10 H 0.000164 0.000022 0.000120 -0.001178 0.002131 -0.000082 11 C -0.059609 -0.001178 -0.001000 0.326102 -0.038384 -0.047073 12 C 0.000960 0.000120 -0.000058 -0.001000 0.000183 -0.000058 13 H 0.000014 0.000018 0.000000 0.000100 0.000006 -0.000003 14 H -0.000008 0.000001 0.000006 -0.000106 0.000001 0.000002 15 H -0.002914 0.002131 0.000183 -0.038384 0.004065 -0.002296 16 H 0.005024 -0.000082 -0.000058 -0.047073 -0.002296 -0.002757 7 8 9 10 11 12 1 C -0.043992 -0.037372 0.001684 0.000164 -0.059609 0.000960 2 H 0.003542 -0.003717 0.000164 0.000022 -0.001178 0.000120 3 C 0.397530 0.395705 0.000960 0.000120 -0.001000 -0.000058 4 C -0.004579 0.003042 -0.059609 -0.001178 0.326102 -0.001000 5 H 0.002973 0.000098 -0.002914 0.002131 -0.038384 0.000183 6 H 0.000130 -0.000131 0.005024 -0.000082 -0.047073 -0.000058 7 H 0.504803 -0.028615 0.000014 0.000018 0.000100 0.000000 8 H -0.028615 0.497434 -0.000008 0.000001 -0.000106 0.000006 9 C 0.000014 -0.000008 4.922161 0.390782 0.353436 0.666366 10 H 0.000018 0.000001 0.390782 0.509599 -0.042527 -0.036946 11 C 0.000100 -0.000106 0.353436 -0.042527 5.104488 -0.045522 12 C 0.000000 0.000006 0.666366 -0.036946 -0.045522 5.022497 13 H 0.000000 0.000000 -0.043992 0.003542 -0.004579 0.397530 14 H 0.000000 0.000000 -0.037372 -0.003717 0.003042 0.395705 15 H 0.000006 0.000001 -0.047361 0.003340 0.400179 0.000498 16 H -0.000003 0.000002 -0.042272 -0.000278 0.403328 -0.000903 13 14 15 16 1 C 0.000014 -0.000008 -0.002914 0.005024 2 H 0.000018 0.000001 0.002131 -0.000082 3 C 0.000000 0.000006 0.000183 -0.000058 4 C 0.000100 -0.000106 -0.038384 -0.047073 5 H 0.000006 0.000001 0.004065 -0.002296 6 H -0.000003 0.000002 -0.002296 -0.002757 7 H 0.000000 0.000000 0.000006 -0.000003 8 H 0.000000 0.000000 0.000001 0.000002 9 C -0.043992 -0.037372 -0.047361 -0.042272 10 H 0.003542 -0.003717 0.003340 -0.000278 11 C -0.004579 0.003042 0.400179 0.403328 12 C 0.397530 0.395705 0.000498 -0.000903 13 H 0.504803 -0.028615 0.002973 0.000130 14 H -0.028615 0.497434 0.000098 -0.000131 15 H 0.002973 0.000098 0.537308 -0.027043 16 H 0.000130 -0.000131 -0.027043 0.541235 Mulliken charges: 1 1 C -0.107063 2 H 0.175010 3 C -0.399378 4 C -0.350697 5 H 0.167215 6 H 0.173178 7 H 0.168075 8 H 0.173660 9 C -0.107063 10 H 0.175010 11 C -0.350698 12 C -0.399377 13 H 0.168074 14 H 0.173660 15 H 0.167215 16 H 0.173177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067947 3 C -0.057643 4 C -0.010304 9 C 0.067947 11 C -0.010305 12 C -0.057643 Electronic spatial extent (au): = 748.6957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3955 Z= 0.0000 Tot= 0.3955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0775 YY= -38.1857 ZZ= -36.0971 XY= 0.0000 XZ= 0.5141 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6241 YY= 0.2678 ZZ= 2.3563 XY= 0.0000 XZ= 0.5141 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 1.4515 ZZZ= 0.0000 XYY= -0.0001 XXY= -8.0116 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.7447 YYZ= -0.0001 XYZ= 0.3059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -729.4321 YYYY= -246.0448 ZZZZ= -96.3621 XXXY= -0.0002 XXXZ= 7.5080 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.4879 ZZZY= 0.0002 XXYY= -140.6612 XXZZ= -125.0962 YYZZ= -58.9500 XXYZ= 0.0000 YYXZ= -3.9371 ZZXY= 0.0001 N-N= 2.180080133330D+02 E-N=-9.778105151123D+02 KE= 2.328477565390D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RHF|6-31G(d)|C6H10|AM1410|28-Nov-2 013|0||# opt hf/6-31g(d) geom=connectivity||opt||0,1|C,1.5369195402,-0 .1122557963,-0.2507322733|H,1.5716821148,-0.229574534,-1.3235701272|C, 2.192729406,-0.9695051713,0.5061399768|C,0.7269129713,1.0518124896,0.2 526271121|H,0.7381267213,1.0625085549,1.3391501176|H,1.1975458723,1.97 78158469,-0.0725542572|H,2.1871509383,-0.8994490399,1.5808804243|H,2.7 615027889,-1.777724678,0.0816512415|C,-1.5369294329,-0.1122557179,0.25 07327702|H,-1.5717141188,-0.2295586447,1.3235716127|C,-0.7269234297,1. 0518127778,-0.2526267506|C,-2.1927127303,-0.9695241898,-0.5061405139|H ,-2.1871131159,-0.8994825407,-1.5808818588|H,-2.7614852396,-1.77774511 5,-0.0816526625|H,-0.738137216,1.0625092229,-1.33914965|H,-1.197555069 7,1.9778165357,0.0725548382||Version=EM64W-G09RevD.01|State=1-A|HF=-23 2.9823532|RMSD=4.366e-009|RMSF=1.342e-005|Dipole=-0.000002,0.1555965,0 .0000003|Quadrupole=-1.9840355,0.1990877,1.7849478,-0.0000044,-0.14993 8,0.0000329|PG=C01 [X(C6H10)]||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:53:55 2013.