Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5488. 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-Jan-2015 ****************************************** %NoSave %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk %rwf=Gauche 5 Opt.rwf Default route: MaxDisk=10GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; ------------ Gauche 5 Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52873 1.42779 -1.6444 H -1.14838 1.00638 -2.40817 C 0.33527 2.42694 -1.94737 H 0.95492 2.84835 -1.1836 H 0.39778 2.79441 -2.95034 C -0.6187 0.89892 -0.20087 H -1.35513 1.45734 0.33833 H -0.89543 -0.13457 -0.21626 C 0.74951 1.05376 0.48878 H 1.02624 2.08725 0.50417 H 0.687 0.6863 1.49176 C 1.80942 0.25005 -0.28725 H 2.35754 0.7138 -1.0806 C 2.04791 -1.04459 0.03464 H 1.49979 -1.50834 0.82798 H 2.78434 -1.60301 -0.50456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0002 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528728 1.427793 -1.644402 2 1 0 -1.148381 1.006382 -2.408171 3 6 0 0.335266 2.426940 -1.947368 4 1 0 0.954921 2.848349 -1.183599 5 1 0 0.397780 2.794406 -2.950343 6 6 0 -0.618702 0.898917 -0.200867 7 1 0 -1.355132 1.457344 0.338328 8 1 0 -0.895429 -0.134565 -0.216257 9 6 0 0.749511 1.053764 0.488782 10 1 0 1.026237 2.087246 0.504172 11 1 0 0.686996 0.686298 1.491758 12 6 0 1.809419 0.250046 -0.287254 13 1 0 2.357543 0.713798 -1.080598 14 6 0 2.047915 -1.044586 0.034637 15 1 0 1.499792 -1.508337 0.827982 16 1 0 2.784344 -1.603013 -0.504558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.790944 3.003658 3.096369 3.959267 8 H 2.148263 2.483995 3.327561 3.641061 4.210284 9 C 2.514809 3.463607 2.827019 2.461623 3.870547 10 H 2.732978 3.791962 2.569607 1.852819 3.581719 11 H 3.444314 4.322095 3.870547 3.450186 4.925447 12 C 2.948875 3.717379 3.109335 2.878329 3.944431 13 H 3.026256 3.760260 2.788503 2.556221 3.415487 14 C 3.946000 4.515538 4.348908 4.222994 5.135261 15 H 4.341478 4.879479 4.954300 4.829498 5.831275 16 H 4.632654 5.089107 4.931552 4.860300 5.569098 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 3.471114 2.272510 2.483995 14 C 3.308098 4.234691 3.091012 2.509019 3.327561 15 H 3.367702 4.145553 2.952078 2.691159 3.641061 16 H 4.234691 5.216465 3.972428 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555837 0.057210 -0.644208 2 1 0 1.973826 0.064486 -1.629161 3 6 0 1.897399 -0.920705 0.229626 4 1 0 1.479408 -0.927983 1.214578 5 1 0 2.585068 -1.685542 -0.065390 6 6 0 0.566107 1.158004 -0.219605 7 1 0 1.105536 1.976621 0.209094 8 1 0 0.022472 1.498522 -1.075997 9 6 0 -0.417568 0.590510 0.820556 10 1 0 0.126068 0.249992 1.676948 11 1 0 -1.105237 1.355347 1.115572 12 6 0 -1.193942 -0.587686 0.203550 13 1 0 -0.810658 -1.583198 0.286915 14 6 0 -2.362596 -0.363641 -0.445001 15 1 0 -2.745881 0.631870 -0.528364 16 1 0 -2.902025 -1.182258 -0.873700 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3083984 2.2750939 2.0478398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6814669670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675704662 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17837 -11.17321 -11.16612 -11.16499 -11.15887 Alpha occ. eigenvalues -- -11.15532 -1.10006 -1.03233 -0.96446 -0.87412 Alpha occ. eigenvalues -- -0.76427 -0.73555 -0.67124 -0.63152 -0.59866 Alpha occ. eigenvalues -- -0.58046 -0.55636 -0.53221 -0.48867 -0.48423 Alpha occ. eigenvalues -- -0.46498 -0.35320 -0.34753 Alpha virt. eigenvalues -- 0.17567 0.18644 0.27612 0.28495 0.32192 Alpha virt. eigenvalues -- 0.32651 0.33975 0.36901 0.37149 0.37691 Alpha virt. eigenvalues -- 0.39276 0.41842 0.43260 0.50105 0.50731 Alpha virt. eigenvalues -- 0.57057 0.59620 0.86802 0.91952 0.93812 Alpha virt. eigenvalues -- 0.95567 0.97691 1.01129 1.02312 1.05020 Alpha virt. eigenvalues -- 1.07586 1.08790 1.09856 1.12065 1.16336 Alpha virt. eigenvalues -- 1.17887 1.19529 1.29372 1.33296 1.33883 Alpha virt. eigenvalues -- 1.36558 1.38976 1.40162 1.41883 1.43979 Alpha virt. eigenvalues -- 1.47027 1.49486 1.60520 1.64555 1.68210 Alpha virt. eigenvalues -- 1.76203 1.79664 1.95834 2.14739 2.28464 Alpha virt. eigenvalues -- 2.54431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288876 0.402717 0.532855 -0.054231 -0.048599 0.271547 2 H 0.402717 0.440031 -0.040061 0.001876 -0.001493 -0.029979 3 C 0.532855 -0.040061 5.249646 0.400631 0.395029 -0.086759 4 H -0.054231 0.001876 0.400631 0.465601 -0.018805 -0.002379 5 H -0.048599 -0.001493 0.395029 -0.018805 0.458175 0.002517 6 C 0.271547 -0.029979 -0.086759 -0.002379 0.002517 5.448785 7 H -0.043838 0.000615 -0.000357 0.000190 -0.000062 0.381846 8 H -0.044765 -0.001739 0.002759 0.000042 -0.000041 0.383636 9 C -0.081704 0.001975 -0.016400 -0.002768 0.000147 0.253843 10 H -0.002876 -0.000023 -0.002378 0.001538 0.000022 -0.045243 11 H 0.003791 -0.000025 0.000220 0.000119 -0.000001 -0.041137 12 C -0.004049 -0.000121 -0.003100 -0.000639 -0.000010 -0.102084 13 H 0.001087 -0.000003 0.001451 -0.000210 0.000028 0.000806 14 C 0.000306 -0.000025 0.000092 0.000019 0.000001 0.000311 15 H -0.000022 0.000000 -0.000004 -0.000001 0.000000 0.000228 16 H -0.000006 0.000000 -0.000002 0.000000 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.043838 -0.044765 -0.081704 -0.002876 0.003791 -0.004049 2 H 0.000615 -0.001739 0.001975 -0.000023 -0.000025 -0.000121 3 C -0.000357 0.002759 -0.016400 -0.002378 0.000220 -0.003100 4 H 0.000190 0.000042 -0.002768 0.001538 0.000119 -0.000639 5 H -0.000062 -0.000041 0.000147 0.000022 -0.000001 -0.000010 6 C 0.381846 0.383636 0.253843 -0.045243 -0.041137 -0.102084 7 H 0.495208 -0.023089 -0.042344 -0.001395 -0.000713 0.004490 8 H -0.023089 0.495292 -0.040854 0.003308 -0.001816 -0.001535 9 C -0.042344 -0.040854 5.459002 0.387586 0.395697 0.278256 10 H -0.001395 0.003308 0.387586 0.505840 -0.022878 -0.045002 11 H -0.000713 -0.001816 0.395697 -0.022878 0.476612 -0.041723 12 C 0.004490 -0.001535 0.278256 -0.045002 -0.041723 5.302119 13 H -0.000016 -0.000006 -0.030252 -0.001586 0.001572 0.399562 14 C -0.000024 0.002895 -0.090084 0.002584 -0.000306 0.528148 15 H -0.000008 0.000407 -0.001836 0.000053 0.001524 -0.054731 16 H 0.000001 -0.000017 0.002518 -0.000053 0.000042 -0.050480 13 14 15 16 1 C 0.001087 0.000306 -0.000022 -0.000006 2 H -0.000003 -0.000025 0.000000 0.000000 3 C 0.001451 0.000092 -0.000004 -0.000002 4 H -0.000210 0.000019 -0.000001 0.000000 5 H 0.000028 0.000001 0.000000 0.000000 6 C 0.000806 0.000311 0.000228 -0.000052 7 H -0.000016 -0.000024 -0.000008 0.000001 8 H -0.000006 0.002895 0.000407 -0.000017 9 C -0.030252 -0.090084 -0.001836 0.002518 10 H -0.001586 0.002584 0.000053 -0.000053 11 H 0.001572 -0.000306 0.001524 0.000042 12 C 0.399562 0.528148 -0.054731 -0.050480 13 H 0.431659 -0.038466 0.001923 -0.001258 14 C -0.038466 5.225128 0.400173 0.395047 15 H 0.001923 0.400173 0.469125 -0.019180 16 H -0.001258 0.395047 -0.019180 0.464135 Mulliken charges: 1 1 C -0.221088 2 H 0.226256 3 C -0.433621 4 H 0.209018 5 H 0.213092 6 C -0.435884 7 H 0.229496 8 H 0.225524 9 C -0.472782 10 H 0.220503 11 H 0.229022 12 C -0.209101 13 H 0.233709 14 C -0.425798 15 H 0.202349 16 H 0.209306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 3 C -0.011511 6 C 0.019135 9 C -0.023256 12 C 0.024608 14 C -0.014144 Electronic spatial extent (au): = 680.5042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2132 Y= 0.2956 Z= -0.0122 Tot= 0.3646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6520 YY= -37.2863 ZZ= -38.8578 XY= -1.3824 XZ= 0.2710 YZ= -0.3247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7200 YY= 1.6457 ZZ= 0.0742 XY= -1.3824 XZ= 0.2710 YZ= -0.3247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7519 YYY= -0.6065 ZZZ= -0.0888 XYY= -0.5582 XXY= -1.8899 XXZ= -7.6257 XZZ= 4.2841 YZZ= 0.7587 YYZ= 0.3988 XYZ= -1.4819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -628.5023 YYYY= -197.1040 ZZZZ= -126.5000 XXXY= -13.6776 XXXZ= 5.9252 YYYX= -1.6702 YYYZ= 1.7486 ZZZX= -3.3853 ZZZY= -2.3631 XXYY= -122.8606 XXZZ= -122.4036 YYZZ= -55.3708 XXYZ= 5.8448 YYXZ= 2.8980 ZZXY= -1.1195 N-N= 2.226814669670D+02 E-N=-9.835100413887D+02 KE= 2.311491611481D+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 0.033351788 0.038499794 0.005522305 2 1 -0.002997914 -0.002101159 0.000326439 3 6 -0.038352583 -0.036759019 0.001779508 4 1 0.001597695 0.005300649 -0.008268709 5 1 0.002882756 0.004214270 -0.000279647 6 6 0.010185269 0.008120400 -0.021222923 7 1 -0.010631407 0.003726833 0.005160523 8 1 -0.002911227 -0.008623074 0.001613134 9 6 0.008780379 -0.014143263 -0.017809260 10 1 0.001509307 0.006098592 0.007777149 11 1 0.000786411 -0.001763174 0.009258109 12 6 0.001421084 -0.045532338 0.030296490 13 1 -0.001854513 0.001979758 -0.000094652 14 6 -0.005093867 0.051640510 -0.017045292 15 1 0.001679582 -0.005128406 0.001649760 16 1 -0.000352756 -0.005530373 0.001337066 ------------------------------------------------------------------- Cartesian Forces: Max 0.051640510 RMS 0.016633212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043152296 RMS 0.011801936 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.23106206D-02 EMin= 2.36824059D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.21951320 RMS(Int)= 0.01137856 Iteration 2 RMS(Cart)= 0.01635131 RMS(Int)= 0.00073385 Iteration 3 RMS(Cart)= 0.00020170 RMS(Int)= 0.00072370 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00072370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00233 0.00000 0.00531 0.00531 2.02732 R2 2.56096 -0.04017 0.00000 -0.06483 -0.06483 2.49613 R3 2.91018 0.00380 0.00000 0.01104 0.01104 2.92122 R4 2.02201 -0.00289 0.00000 -0.00659 -0.00659 2.01542 R5 2.02201 0.00188 0.00000 0.00428 0.00428 2.02629 R6 2.02201 0.01186 0.00000 0.02705 0.02705 2.04906 R7 2.02201 0.00906 0.00000 0.02065 0.02065 2.04266 R8 2.91018 0.01175 0.00000 0.03413 0.03413 2.94431 R9 2.02201 0.00639 0.00000 0.01458 0.01458 2.03658 R10 2.02201 0.00924 0.00000 0.02106 0.02106 2.04307 R11 2.91018 -0.00968 0.00000 -0.02814 -0.02814 2.88204 R12 2.02201 -0.00002 0.00000 -0.00005 -0.00005 2.02196 R13 2.56096 -0.04315 0.00000 -0.06965 -0.06965 2.49131 R14 2.02201 0.00259 0.00000 0.00590 0.00590 2.02790 R15 2.02201 0.00197 0.00000 0.00449 0.00449 2.02650 A1 2.09440 -0.01627 0.00000 -0.05632 -0.05666 2.03773 A2 2.09440 -0.02179 0.00000 -0.08285 -0.08317 2.01123 A3 2.09440 0.03806 0.00000 0.13917 0.13884 2.23323 A4 2.09440 0.00963 0.00000 0.04619 0.04613 2.14053 A5 2.09440 -0.00006 0.00000 -0.00031 -0.00037 2.09403 A6 2.09440 -0.00956 0.00000 -0.04588 -0.04594 2.04846 A7 1.91063 -0.01376 0.00000 -0.04172 -0.04497 1.86566 A8 1.91063 -0.01054 0.00000 -0.03229 -0.03157 1.87906 A9 1.91063 0.04125 0.00000 0.16337 0.16259 2.07323 A10 1.91063 0.00403 0.00000 -0.02629 -0.02861 1.88202 A11 1.91063 -0.00706 0.00000 -0.00710 -0.00866 1.90197 A12 1.91063 -0.01392 0.00000 -0.05598 -0.05600 1.85464 A13 1.91063 -0.00101 0.00000 0.01318 0.01176 1.92239 A14 1.91063 -0.00247 0.00000 -0.01602 -0.01552 1.89511 A15 1.91063 0.01056 0.00000 0.04661 0.04586 1.95649 A16 1.91063 -0.00152 0.00000 -0.03191 -0.03177 1.87886 A17 1.91063 -0.00008 0.00000 0.02201 0.02063 1.93127 A18 1.91063 -0.00549 0.00000 -0.03388 -0.03348 1.87715 A19 2.09440 -0.00791 0.00000 -0.03194 -0.03196 2.06244 A20 2.09440 0.01057 0.00000 0.03866 0.03864 2.13304 A21 2.09440 -0.00266 0.00000 -0.00672 -0.00674 2.08765 A22 2.09440 0.00314 0.00000 0.01506 0.01506 2.10945 A23 2.09440 0.00375 0.00000 0.01797 0.01797 2.11237 A24 2.09440 -0.00689 0.00000 -0.03303 -0.03304 2.06136 D1 -3.14159 -0.00188 0.00000 -0.03559 -0.03578 3.10581 D2 0.00000 -0.00056 0.00000 -0.01499 -0.01518 -0.01518 D3 0.00000 0.00054 0.00000 0.01468 0.01487 0.01488 D4 -3.14159 0.00186 0.00000 0.03529 0.03548 -3.10611 D5 -1.57080 0.00568 0.00000 0.03106 0.03000 -1.54079 D6 0.52360 -0.00426 0.00000 -0.04646 -0.04624 0.47736 D7 2.61799 -0.00251 0.00000 -0.03475 -0.03431 2.58368 D8 1.57080 0.00326 0.00000 -0.01922 -0.02000 1.55079 D9 -2.61799 -0.00668 0.00000 -0.09673 -0.09625 -2.71424 D10 -0.52360 -0.00493 0.00000 -0.08502 -0.08432 -0.60791 D11 1.04720 0.00271 0.00000 0.02441 0.02586 1.07306 D12 3.14159 -0.00128 0.00000 -0.01641 -0.01517 3.12642 D13 -1.04720 -0.00304 0.00000 -0.03917 -0.03823 -1.08542 D14 -1.04720 -0.00137 0.00000 -0.02020 -0.02047 -1.06767 D15 1.04720 -0.00536 0.00000 -0.06101 -0.06150 0.98570 D16 3.14159 -0.00713 0.00000 -0.08378 -0.08456 3.05704 D17 3.14159 0.00654 0.00000 0.05063 0.05017 -3.09142 D18 -1.04720 0.00255 0.00000 0.00981 0.00914 -1.03805 D19 1.04720 0.00079 0.00000 -0.01295 -0.01391 1.03328 D20 1.57080 0.00092 0.00000 0.00435 0.00491 1.57571 D21 -1.57080 0.00149 0.00000 0.01610 0.01660 -1.55420 D22 -0.52360 -0.00426 0.00000 -0.05382 -0.05419 -0.57779 D23 2.61799 -0.00369 0.00000 -0.04207 -0.04251 2.57549 D24 -2.61799 0.00101 0.00000 -0.00748 -0.00757 -2.62557 D25 0.52360 0.00157 0.00000 0.00427 0.00411 0.52771 D26 0.00000 -0.00095 0.00000 -0.01624 -0.01629 -0.01629 D27 3.14159 -0.00114 0.00000 -0.01931 -0.01936 3.12223 D28 3.14159 -0.00038 0.00000 -0.00448 -0.00444 3.13715 D29 0.00000 -0.00058 0.00000 -0.00756 -0.00751 -0.00751 Item Value Threshold Converged? Maximum Force 0.043152 0.000450 NO RMS Force 0.011802 0.000300 NO Maximum Displacement 0.693869 0.001800 NO RMS Displacement 0.218331 0.001200 NO Predicted change in Energy=-1.826565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523227 1.544525 -1.683536 2 1 0 -1.202896 1.075706 -2.368508 3 6 0 0.159960 2.579431 -2.138488 4 1 0 0.836839 3.134629 -1.529355 5 1 0 0.030601 2.902874 -3.152591 6 6 0 -0.513674 0.952465 -0.255598 7 1 0 -1.276576 1.477523 0.308345 8 1 0 -0.810618 -0.084322 -0.328451 9 6 0 0.816978 0.969321 0.554735 10 1 0 1.145046 1.984299 0.708543 11 1 0 0.633885 0.533102 1.526881 12 6 0 1.910027 0.147071 -0.119881 13 1 0 2.555543 0.639865 -0.816520 14 6 0 2.070286 -1.139489 0.119100 15 1 0 1.436922 -1.652866 0.816868 16 1 0 2.834255 -1.703352 -0.379299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072812 0.000000 3 C 1.320893 2.042419 0.000000 4 H 2.098090 3.017259 1.066514 0.000000 5 H 2.076044 2.339837 1.072266 1.827191 0.000000 6 C 1.545844 2.225894 2.577999 2.864993 3.534530 7 H 2.130637 2.707845 3.043819 3.254176 3.964646 8 H 2.138221 2.379365 3.363605 3.810240 4.196040 9 C 2.671492 3.554794 3.205866 3.005393 4.254560 10 H 2.949336 3.975753 3.070857 2.535042 4.122393 11 H 3.559307 4.340765 4.224571 4.018670 5.279889 12 C 3.212261 3.950819 3.613016 3.473306 4.508217 13 H 3.323997 4.089558 3.353854 3.112222 4.117496 14 C 4.144845 4.670011 4.751464 4.744141 5.586141 15 H 4.507495 4.955841 5.317621 5.365162 6.203959 16 H 4.849993 5.289490 5.346852 5.358952 6.063740 6 7 8 9 10 6 C 0.000000 7 H 1.084314 0.000000 8 H 1.080930 1.749852 0.000000 9 C 1.558063 2.168397 2.130552 0.000000 10 H 2.178440 2.506239 3.029715 1.077713 0.000000 11 H 2.161016 2.454918 2.431062 1.081146 1.742680 12 C 2.557617 3.479643 2.738422 1.525109 2.155664 13 H 3.135674 4.080702 3.477600 2.238636 2.474433 14 C 3.345672 4.252769 3.100530 2.491513 3.310825 15 H 3.426770 4.173847 2.970441 2.707195 3.650465 16 H 4.275195 5.243067 3.988602 3.476349 4.199476 11 12 13 14 15 11 H 0.000000 12 C 2.118817 0.000000 13 H 3.032441 1.069974 0.000000 14 C 2.615847 1.318344 2.068081 0.000000 15 H 2.434634 2.083530 3.029172 1.073120 0.000000 16 H 3.671087 2.084601 2.399898 1.072377 1.840082 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 1.661605 0.065579 -0.575701 2 1 0 2.050184 0.149374 -1.572150 3 6 0 2.232136 -0.828359 0.211780 4 1 0 1.942095 -0.967801 1.228581 5 1 0 3.033293 -1.436318 -0.160088 6 6 0 0.532330 1.060508 -0.222870 7 1 0 1.009668 1.958568 0.153124 8 1 0 0.022036 1.316379 -1.140769 9 6 0 -0.572792 0.615780 0.781363 10 1 0 -0.134776 0.392725 1.740454 11 1 0 -1.263396 1.436115 0.919180 12 6 0 -1.371679 -0.576128 0.264553 13 1 0 -1.027558 -1.559235 0.509351 14 6 0 -2.452324 -0.429842 -0.476282 15 1 0 -2.817466 0.546712 -0.730448 16 1 0 -2.989739 -1.281748 -0.844295 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7751222 1.9449494 1.7992001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8258084638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.019419 0.005915 -0.018497 Ang= 3.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723272. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684984234 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008790021 0.002350404 0.008453116 2 1 -0.002285041 -0.004765603 0.001460899 3 6 -0.006244553 -0.008789209 0.005038550 4 1 0.004984668 0.002669953 0.001936716 5 1 0.001606241 0.002291529 -0.000270560 6 6 0.001398323 0.002165054 -0.009849828 7 1 -0.001657879 -0.000843727 0.002576446 8 1 -0.003185045 -0.001171767 -0.000380670 9 6 0.003610367 -0.000800210 -0.012826309 10 1 0.001969445 0.004164886 0.000330138 11 1 -0.004085362 0.001123578 0.001941934 12 6 -0.006214170 -0.001926979 0.005173638 13 1 -0.000447748 0.003113011 -0.002823703 14 6 0.001200109 0.006570675 -0.002571823 15 1 0.001183522 -0.003313336 0.000606821 16 1 -0.000622897 -0.002838258 0.001204635 ------------------------------------------------------------------- Cartesian Forces: Max 0.012826309 RMS 0.004274619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018935989 RMS 0.004427813 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.28D-03 DEPred=-1.83D-02 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1054D+00 Trust test= 5.08D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00244 0.01231 0.01252 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03396 Eigenvalues --- 0.04082 0.05298 0.05433 0.09155 0.10143 Eigenvalues --- 0.12725 0.13426 0.15235 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16076 0.21308 0.21971 Eigenvalues --- 0.22028 0.26167 0.28285 0.28519 0.35479 Eigenvalues --- 0.36515 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39231 Eigenvalues --- 0.52310 0.54340 RFO step: Lambda=-4.06935359D-03 EMin= 2.36256627D-03 Quartic linear search produced a step of -0.24201. Iteration 1 RMS(Cart)= 0.14405847 RMS(Int)= 0.00704131 Iteration 2 RMS(Cart)= 0.01040261 RMS(Int)= 0.00021930 Iteration 3 RMS(Cart)= 0.00005505 RMS(Int)= 0.00021479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 0.00260 -0.00129 0.00737 0.00608 2.03340 R2 2.49613 -0.00513 0.01569 -0.03386 -0.01817 2.47795 R3 2.92122 -0.01778 -0.00267 -0.04249 -0.04517 2.87605 R4 2.01542 0.00566 0.00159 0.00881 0.01040 2.02582 R5 2.02629 0.00075 -0.00104 0.00323 0.00219 2.02848 R6 2.04906 0.00210 -0.00655 0.01503 0.00849 2.05754 R7 2.04266 0.00202 -0.00500 0.01233 0.00733 2.05000 R8 2.94431 -0.00751 -0.00826 -0.00654 -0.01480 2.92951 R9 2.03658 0.00457 -0.00353 0.01505 0.01152 2.04811 R10 2.04307 0.00198 -0.00510 0.01242 0.00732 2.05039 R11 2.88204 -0.00508 0.00681 -0.02424 -0.01743 2.86461 R12 2.02196 0.00300 0.00001 0.00605 0.00606 2.02802 R13 2.49131 -0.00033 0.01686 -0.02913 -0.01227 2.47903 R14 2.02790 0.00128 -0.00143 0.00494 0.00351 2.03142 R15 2.02650 0.00049 -0.00109 0.00278 0.00169 2.02819 A1 2.03773 0.00907 0.01371 0.01649 0.02970 2.06743 A2 2.01123 -0.00060 0.02013 -0.03782 -0.01818 1.99304 A3 2.23323 -0.00845 -0.03360 0.02348 -0.01062 2.22261 A4 2.14053 -0.00030 -0.01116 0.01473 0.00339 2.14392 A5 2.09403 0.00290 0.00009 0.01350 0.01342 2.10744 A6 2.04846 -0.00258 0.01112 -0.02768 -0.01674 2.03172 A7 1.86566 0.00731 0.01088 -0.00153 0.00954 1.87521 A8 1.87906 0.00450 0.00764 0.00419 0.01207 1.89113 A9 2.07323 -0.01894 -0.03935 -0.00925 -0.04851 2.02471 A10 1.88202 -0.00343 0.00692 -0.00328 0.00406 1.88608 A11 1.90197 0.00358 0.00210 -0.00608 -0.00401 1.89796 A12 1.85464 0.00768 0.01355 0.01631 0.03009 1.88473 A13 1.92239 0.00077 -0.00285 -0.00792 -0.01061 1.91178 A14 1.89511 -0.00149 0.00376 -0.00903 -0.00542 1.88969 A15 1.95649 -0.00279 -0.01110 0.00469 -0.00636 1.95013 A16 1.87886 -0.00030 0.00769 -0.00339 0.00427 1.88313 A17 1.93127 -0.00003 -0.00499 -0.00705 -0.01188 1.91939 A18 1.87715 0.00397 0.00810 0.02308 0.03112 1.90827 A19 2.06244 -0.00497 0.00773 -0.03153 -0.02380 2.03864 A20 2.13304 0.00496 -0.00935 0.03118 0.02182 2.15486 A21 2.08765 0.00000 0.00163 0.00024 0.00187 2.08952 A22 2.10945 0.00236 -0.00364 0.01616 0.01251 2.12196 A23 2.11237 0.00197 -0.00435 0.01534 0.01098 2.12335 A24 2.06136 -0.00433 0.00799 -0.03148 -0.02350 2.03786 D1 3.10581 0.00158 0.00866 0.06046 0.06962 -3.10776 D2 -0.01518 0.00034 0.00367 0.02879 0.03297 0.01779 D3 0.01488 0.00111 -0.00360 0.00687 0.00277 0.01764 D4 -3.10611 -0.00013 -0.00859 -0.02480 -0.03388 -3.14000 D5 -1.54079 -0.00138 -0.00726 0.10779 0.10107 -1.43973 D6 0.47736 0.00050 0.01119 0.10529 0.11677 0.59412 D7 2.58368 0.00130 0.00830 0.12412 0.13263 2.71632 D8 1.55079 -0.00068 0.00484 0.16199 0.16668 1.71747 D9 -2.71424 0.00120 0.02329 0.15949 0.18238 -2.53186 D10 -0.60791 0.00200 0.02040 0.17832 0.19825 -0.40967 D11 1.07306 -0.00063 -0.00626 0.00322 -0.00311 1.06995 D12 3.12642 -0.00143 0.00367 -0.01074 -0.00710 3.11933 D13 -1.08542 0.00083 0.00925 0.01481 0.02404 -1.06138 D14 -1.06767 0.00062 0.00495 0.01767 0.02259 -1.04508 D15 0.98570 -0.00018 0.01488 0.00370 0.01860 1.00430 D16 3.05704 0.00208 0.02046 0.02925 0.04975 3.10678 D17 -3.09142 -0.00118 -0.01214 0.01592 0.00378 -3.08764 D18 -1.03805 -0.00198 -0.00221 0.00196 -0.00021 -1.03826 D19 1.03328 0.00029 0.00337 0.02751 0.03093 1.06422 D20 1.57571 -0.00108 -0.00119 -0.08852 -0.08980 1.48591 D21 -1.55420 -0.00072 -0.00402 -0.07730 -0.08143 -1.63563 D22 -0.57779 -0.00005 0.01311 -0.07643 -0.06326 -0.64105 D23 2.57549 0.00031 0.01029 -0.06521 -0.05489 2.52060 D24 -2.62557 -0.00200 0.00183 -0.08203 -0.08013 -2.70569 D25 0.52771 -0.00165 -0.00100 -0.07081 -0.07176 0.45595 D26 -0.01629 -0.00062 0.00394 -0.01573 -0.01181 -0.02810 D27 3.12223 -0.00030 0.00469 -0.00757 -0.00291 3.11932 D28 3.13715 -0.00023 0.00107 -0.00415 -0.00305 3.13410 D29 -0.00751 0.00009 0.00182 0.00401 0.00585 -0.00166 Item Value Threshold Converged? Maximum Force 0.018936 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.535473 0.001800 NO RMS Displacement 0.145842 0.001200 NO Predicted change in Energy=-2.133843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552950 1.553035 -1.633035 2 1 0 -1.309683 1.174896 -2.298024 3 6 0 0.288106 2.449754 -2.089068 4 1 0 1.087003 2.851269 -1.497651 5 1 0 0.212747 2.810169 -3.097367 6 6 0 -0.585821 0.942591 -0.239268 7 1 0 -1.342044 1.477108 0.333369 8 1 0 -0.899292 -0.092239 -0.326893 9 6 0 0.749299 0.973336 0.547958 10 1 0 1.058164 2.001354 0.697716 11 1 0 0.579022 0.530823 1.523895 12 6 0 1.841242 0.203746 -0.168490 13 1 0 2.393133 0.733933 -0.920842 14 6 0 2.115618 -1.056233 0.072582 15 1 0 1.586347 -1.613853 0.823923 16 1 0 2.882461 -1.578907 -0.466563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076031 0.000000 3 C 1.311276 2.054715 0.000000 4 H 2.095993 3.032314 1.072019 0.000000 5 H 2.076282 2.372943 1.073427 1.823487 0.000000 6 C 1.521943 2.194634 2.541072 2.832829 3.506321 7 H 2.120184 2.648889 3.077601 3.337846 3.995544 8 H 2.129058 2.378952 3.313141 3.739021 4.163668 9 C 2.605501 3.518472 3.057190 2.797354 4.117067 10 H 2.868637 3.906941 2.925784 2.354320 3.971343 11 H 3.506065 4.311509 4.101272 3.843469 5.165815 12 C 3.114102 3.925095 3.338472 3.056946 4.245439 13 H 3.139674 3.975163 2.956337 2.553780 3.715117 14 C 4.103495 4.725505 4.506048 4.335003 5.349631 15 H 4.543393 5.090252 5.165641 5.057308 6.069206 16 H 4.792887 5.339639 5.058983 4.890120 5.771697 6 7 8 9 10 6 C 0.000000 7 H 1.088804 0.000000 8 H 1.084811 1.759212 0.000000 9 C 1.550231 2.161839 2.149108 0.000000 10 H 2.168319 2.483662 3.043779 1.083811 0.000000 11 H 2.152942 2.450164 2.449293 1.085019 1.753457 12 C 2.538018 3.465057 2.761018 1.515884 2.143575 13 H 3.063046 4.009601 3.446070 2.217403 2.451168 14 C 3.374955 4.294328 3.190383 2.492380 3.295123 15 H 3.519104 4.286042 3.133383 2.733194 3.655766 16 H 4.294019 5.274994 4.065875 3.477582 4.183524 11 12 13 14 15 11 H 0.000000 12 C 2.136433 0.000000 13 H 3.051064 1.073180 0.000000 14 C 2.643139 1.311848 2.066059 0.000000 15 H 2.470688 2.086510 3.034338 1.074980 0.000000 16 H 3.703878 2.085866 2.407289 1.073272 1.829340 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 1.662978 0.082129 -0.530757 2 1 0 2.159607 0.234212 -1.473134 3 6 0 2.021035 -0.941732 0.206095 4 1 0 1.553036 -1.176694 1.141506 5 1 0 2.802879 -1.602964 -0.115988 6 6 0 0.583313 1.109345 -0.221792 7 1 0 1.076967 1.987457 0.191389 8 1 0 0.109134 1.397443 -1.153977 9 6 0 -0.527145 0.654181 0.759496 10 1 0 -0.085719 0.411874 1.719222 11 1 0 -1.211451 1.483172 0.907029 12 6 0 -1.293123 -0.540016 0.225570 13 1 0 -0.872789 -1.508972 0.415729 14 6 0 -2.406884 -0.437369 -0.459955 15 1 0 -2.857611 0.517416 -0.661975 16 1 0 -2.915099 -1.302162 -0.841746 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5102567 2.1139516 1.8888013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5121608980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.006201 0.004435 0.012454 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723402. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687641017 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001224903 -0.008764654 0.003011217 2 1 -0.001943119 0.001428328 0.000647898 3 6 0.003284142 0.003176269 -0.002160329 4 1 0.000210132 0.001384501 0.000453244 5 1 0.000694857 0.001177701 0.000340016 6 6 0.000916134 0.003575330 -0.002358842 7 1 -0.000725439 -0.003005492 0.000720662 8 1 -0.000834578 0.000864782 0.000806945 9 6 0.000797701 0.000537758 -0.004452883 10 1 -0.000049789 0.000232372 0.001337832 11 1 -0.000225329 0.001122375 -0.000376561 12 6 -0.002411931 0.004708660 0.001393978 13 1 -0.000906170 0.000034790 -0.000899861 14 6 0.002137897 -0.004514093 0.001272808 15 1 0.000563248 -0.001000944 -0.000119641 16 1 -0.000282853 -0.000957682 0.000383517 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764654 RMS 0.002232982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086620 RMS 0.001554776 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.66D-03 DEPred=-2.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 8.4853D-01 1.3395D+00 Trust test= 1.25D+00 RLast= 4.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00238 0.00263 0.01249 0.01367 Eigenvalues --- 0.02679 0.02681 0.02683 0.02793 0.03629 Eigenvalues --- 0.04172 0.05330 0.05471 0.09055 0.09723 Eigenvalues --- 0.12781 0.13192 0.15245 0.15998 0.16000 Eigenvalues --- 0.16000 0.16045 0.16201 0.21440 0.21998 Eigenvalues --- 0.22223 0.25407 0.28220 0.28519 0.30147 Eigenvalues --- 0.37060 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37372 Eigenvalues --- 0.53979 0.59543 RFO step: Lambda=-2.38295169D-03 EMin= 2.02990149D-03 Quartic linear search produced a step of 0.01940. Iteration 1 RMS(Cart)= 0.15892801 RMS(Int)= 0.00811885 Iteration 2 RMS(Cart)= 0.01188630 RMS(Int)= 0.00025039 Iteration 3 RMS(Cart)= 0.00005489 RMS(Int)= 0.00024571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 0.00046 0.00012 0.00269 0.00280 2.03621 R2 2.47795 0.00709 -0.00035 0.00755 0.00720 2.48515 R3 2.87605 -0.00272 -0.00088 -0.01960 -0.02048 2.85558 R4 2.02582 0.00093 0.00020 0.00476 0.00496 2.03078 R5 2.02848 0.00003 0.00004 0.00064 0.00068 2.02916 R6 2.05754 -0.00059 0.00016 0.00080 0.00096 2.05850 R7 2.05000 -0.00065 0.00014 0.00031 0.00045 2.05045 R8 2.92951 -0.00106 -0.00029 -0.00663 -0.00692 2.92259 R9 2.04811 0.00039 0.00022 0.00389 0.00411 2.05222 R10 2.05039 -0.00076 0.00014 0.00002 0.00017 2.05055 R11 2.86461 -0.00073 -0.00034 -0.00689 -0.00723 2.85738 R12 2.02802 0.00018 0.00012 0.00190 0.00202 2.03004 R13 2.47903 0.00700 -0.00024 0.00876 0.00852 2.48756 R14 2.03142 0.00016 0.00007 0.00130 0.00137 2.03279 R15 2.02819 0.00007 0.00003 0.00063 0.00067 2.02886 A1 2.06743 0.00144 0.00058 0.01333 0.01279 2.08022 A2 1.99304 0.00084 -0.00035 -0.00201 -0.00345 1.98960 A3 2.22261 -0.00226 -0.00021 -0.01016 -0.01146 2.21115 A4 2.14392 -0.00020 0.00007 0.00050 0.00038 2.14430 A5 2.10744 0.00143 0.00026 0.01167 0.01174 2.11918 A6 2.03172 -0.00121 -0.00032 -0.01168 -0.01219 2.01953 A7 1.87521 0.00125 0.00019 0.01027 0.01042 1.88563 A8 1.89113 0.00140 0.00023 0.01363 0.01392 1.90505 A9 2.02471 -0.00263 -0.00094 -0.01687 -0.01776 2.00695 A10 1.88608 -0.00157 0.00008 -0.01987 -0.01982 1.86626 A11 1.89796 0.00072 -0.00008 0.00136 0.00131 1.89927 A12 1.88473 0.00081 0.00058 0.01037 0.01102 1.89575 A13 1.91178 -0.00047 -0.00021 0.00008 -0.00022 1.91156 A14 1.88969 0.00000 -0.00011 -0.00578 -0.00589 1.88379 A15 1.95013 0.00078 -0.00012 0.00530 0.00514 1.95527 A16 1.88313 -0.00049 0.00008 -0.01098 -0.01091 1.87222 A17 1.91939 0.00084 -0.00023 0.01209 0.01183 1.93121 A18 1.90827 -0.00071 0.00060 -0.00160 -0.00097 1.90730 A19 2.03864 -0.00100 -0.00046 -0.01099 -0.01147 2.02717 A20 2.15486 0.00124 0.00042 0.01098 0.01138 2.16624 A21 2.08952 -0.00025 0.00004 -0.00019 -0.00018 2.08934 A22 2.12196 0.00084 0.00024 0.00812 0.00836 2.13032 A23 2.12335 0.00065 0.00021 0.00667 0.00688 2.13023 A24 2.03786 -0.00148 -0.00046 -0.01477 -0.01523 2.02263 D1 -3.10776 -0.00167 0.00135 -0.06823 -0.06709 3.10834 D2 0.01779 -0.00031 0.00064 -0.03053 -0.03010 -0.01231 D3 0.01764 -0.00009 0.00005 0.02498 0.02525 0.04289 D4 -3.14000 0.00127 -0.00066 0.06268 0.06223 -3.07776 D5 -1.43973 0.00101 0.00196 0.06023 0.06199 -1.37773 D6 0.59412 0.00055 0.00227 0.04938 0.05151 0.64563 D7 2.71632 0.00088 0.00257 0.06191 0.06432 2.78064 D8 1.71747 -0.00052 0.00323 -0.02974 -0.02637 1.69110 D9 -2.53186 -0.00098 0.00354 -0.04059 -0.03685 -2.56871 D10 -0.40967 -0.00064 0.00385 -0.02806 -0.02404 -0.43371 D11 1.06995 -0.00006 -0.00006 -0.13125 -0.13130 0.93865 D12 3.11933 -0.00092 -0.00014 -0.14767 -0.14777 2.97156 D13 -1.06138 -0.00132 0.00047 -0.15018 -0.14969 -1.21107 D14 -1.04508 -0.00044 0.00044 -0.13409 -0.13368 -1.17875 D15 1.00430 -0.00129 0.00036 -0.15051 -0.15015 0.85415 D16 3.10678 -0.00169 0.00097 -0.15302 -0.15207 2.95471 D17 -3.08764 0.00059 0.00007 -0.11695 -0.11689 3.07865 D18 -1.03826 -0.00026 0.00000 -0.13337 -0.13336 -1.17163 D19 1.06422 -0.00067 0.00060 -0.13587 -0.13529 0.92893 D20 1.48591 -0.00058 -0.00174 -0.14685 -0.14855 1.33735 D21 -1.63563 -0.00044 -0.00158 -0.13487 -0.13644 -1.77207 D22 -0.64105 -0.00109 -0.00123 -0.15894 -0.16019 -0.80124 D23 2.52060 -0.00095 -0.00106 -0.14696 -0.14807 2.37252 D24 -2.70569 -0.00056 -0.00155 -0.15178 -0.15331 -2.85900 D25 0.45595 -0.00042 -0.00139 -0.13979 -0.14119 0.31476 D26 -0.02810 -0.00009 -0.00023 -0.00890 -0.00915 -0.03725 D27 3.11932 -0.00024 -0.00006 -0.01222 -0.01229 3.10703 D28 3.13410 0.00006 -0.00006 0.00353 0.00349 3.13759 D29 -0.00166 -0.00009 0.00011 0.00021 0.00035 -0.00132 Item Value Threshold Converged? Maximum Force 0.007087 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.509149 0.001800 NO RMS Displacement 0.157475 0.001200 NO Predicted change in Energy=-1.591203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562903 1.596816 -1.659064 2 1 0 -1.349695 1.275560 -2.321476 3 6 0 0.241654 2.564507 -2.040782 4 1 0 1.026124 2.951041 -1.416236 5 1 0 0.137859 3.032523 -3.001617 6 6 0 -0.574515 0.910538 -0.312834 7 1 0 -1.342829 1.381397 0.299199 8 1 0 -0.866603 -0.126159 -0.444280 9 6 0 0.768382 0.951853 0.453192 10 1 0 1.106804 1.980338 0.537214 11 1 0 0.590134 0.588111 1.459858 12 6 0 1.824754 0.095163 -0.207476 13 1 0 2.281796 0.503533 -1.089721 14 6 0 2.173240 -1.102549 0.213054 15 1 0 1.742731 -1.546256 1.093353 16 1 0 2.906419 -1.695632 -0.300143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077515 0.000000 3 C 1.315084 2.067019 0.000000 4 H 2.101879 3.044867 1.074644 0.000000 5 H 2.086809 2.400485 1.073787 1.819090 0.000000 6 C 1.511108 2.183756 2.527360 2.818367 3.498550 7 H 2.118840 2.622821 3.063633 3.319403 3.976688 8 H 2.129924 2.392083 3.319147 3.741160 4.186430 9 C 2.578744 3.505684 3.016289 2.749171 4.081967 10 H 2.785434 3.834476 2.781330 2.182828 3.816972 11 H 3.474860 4.305114 4.035103 3.747724 5.107295 12 C 3.172219 3.992426 3.459028 3.202335 4.391006 13 H 3.100279 3.911646 3.051935 2.770129 3.827219 14 C 4.275263 4.948769 4.717849 4.516863 5.619227 15 H 4.771859 5.402481 5.382788 5.199734 6.348985 16 H 4.972230 5.570303 5.317855 5.135440 6.108874 6 7 8 9 10 6 C 0.000000 7 H 1.089312 0.000000 8 H 1.085050 1.747078 0.000000 9 C 1.546569 2.159962 2.154239 0.000000 10 H 2.166538 2.532999 3.048769 1.085987 0.000000 11 H 2.145414 2.390142 2.501600 1.085107 1.748289 12 C 2.536223 3.456111 2.710805 1.512059 2.150325 13 H 2.987928 3.979655 3.274985 2.207259 2.491681 14 C 3.446626 4.305828 3.259766 2.500372 3.278194 15 H 3.658254 4.326952 3.345088 2.756757 3.626369 16 H 4.348469 5.280476 4.088975 3.485383 4.177623 11 12 13 14 15 11 H 0.000000 12 C 2.132436 0.000000 13 H 3.060919 1.074249 0.000000 14 C 2.630414 1.316359 2.070871 0.000000 15 H 2.453228 2.095981 3.042702 1.075704 0.000000 16 H 3.698414 2.094166 2.418660 1.073625 1.821624 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 1.704423 0.125505 -0.528023 2 1 0 2.239789 0.382979 -1.426983 3 6 0 2.108195 -0.901751 0.186930 4 1 0 1.636959 -1.192393 1.107975 5 1 0 2.951927 -1.494829 -0.112058 6 6 0 0.587471 1.082815 -0.182450 7 1 0 1.029733 1.964268 0.280202 8 1 0 0.106532 1.413723 -1.097071 9 6 0 -0.493226 0.511278 0.764818 10 1 0 -0.020104 0.117138 1.659344 11 1 0 -1.134004 1.330705 1.073685 12 6 0 -1.331824 -0.552173 0.092401 13 1 0 -0.874009 -1.517952 -0.015709 14 6 0 -2.542161 -0.347044 -0.382792 15 1 0 -3.037581 0.603486 -0.292284 16 1 0 -3.096509 -1.118896 -0.882405 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2029109 1.9803209 1.8018116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7046229796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 -0.041988 -0.005543 -0.000138 Ang= -4.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723290. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688700505 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004993981 0.001025520 -0.000738868 2 1 0.001677333 0.000584839 -0.001261334 3 6 0.001575375 0.002376308 -0.000846152 4 1 -0.000488777 -0.001002823 -0.001019997 5 1 0.000193046 -0.000883204 -0.000114996 6 6 0.001754763 -0.000252291 0.001031478 7 1 0.000197997 -0.000701703 -0.000563805 8 1 0.000711121 0.000364973 0.000418990 9 6 -0.000557531 -0.001115530 0.003429106 10 1 0.000123107 -0.001801072 0.000536884 11 1 0.000798283 0.000195077 -0.000004002 12 6 -0.000620490 0.000791727 -0.000780872 13 1 -0.000643578 -0.000296625 -0.000794678 14 6 0.000351141 -0.000526344 0.001311100 15 1 -0.000215518 0.000585903 -0.000302352 16 1 0.000137709 0.000655245 -0.000300501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993981 RMS 0.001229377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004485303 RMS 0.001046247 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.06D-03 DEPred=-1.59D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7319D+00 Trust test= 6.66D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00223 0.00363 0.01258 0.01706 Eigenvalues --- 0.02681 0.02681 0.02702 0.02980 0.03702 Eigenvalues --- 0.04458 0.05250 0.05364 0.09148 0.09591 Eigenvalues --- 0.12788 0.13113 0.15412 0.15999 0.16000 Eigenvalues --- 0.16025 0.16074 0.16296 0.21605 0.22079 Eigenvalues --- 0.22517 0.25470 0.28208 0.28585 0.32447 Eigenvalues --- 0.37171 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.37871 Eigenvalues --- 0.54178 0.56265 RFO step: Lambda=-1.07998478D-03 EMin= 1.74063316D-03 Quartic linear search produced a step of -0.10983. Iteration 1 RMS(Cart)= 0.09948192 RMS(Int)= 0.00478666 Iteration 2 RMS(Cart)= 0.00676178 RMS(Int)= 0.00003282 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00002838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03621 -0.00062 -0.00031 -0.00043 -0.00074 2.03547 R2 2.48515 0.00172 -0.00079 0.00563 0.00484 2.48999 R3 2.85558 0.00449 0.00225 0.00707 0.00932 2.86490 R4 2.03078 -0.00131 -0.00054 -0.00153 -0.00207 2.02871 R5 2.02916 -0.00030 -0.00007 -0.00042 -0.00049 2.02867 R6 2.05850 -0.00076 -0.00011 -0.00125 -0.00136 2.05715 R7 2.05045 -0.00059 -0.00005 -0.00116 -0.00121 2.04924 R8 2.92259 0.00095 0.00076 0.00138 0.00214 2.92473 R9 2.05222 -0.00163 -0.00045 -0.00222 -0.00267 2.04955 R10 2.05055 -0.00020 -0.00002 -0.00043 -0.00045 2.05011 R11 2.85738 -0.00100 0.00079 -0.00537 -0.00458 2.85280 R12 2.03004 0.00027 -0.00022 0.00104 0.00082 2.03086 R13 2.48756 -0.00035 -0.00094 0.00259 0.00166 2.48922 R14 2.03279 -0.00040 -0.00015 -0.00039 -0.00054 2.03224 R15 2.02886 -0.00012 -0.00007 0.00000 -0.00007 2.02878 A1 2.08022 -0.00244 -0.00140 -0.00804 -0.00948 2.07074 A2 1.98960 0.00116 0.00038 0.00544 0.00579 1.99539 A3 2.21115 0.00135 0.00126 0.00403 0.00526 2.21640 A4 2.14430 0.00023 -0.00004 0.00209 0.00199 2.14629 A5 2.11918 -0.00051 -0.00129 0.00174 0.00040 2.11958 A6 2.01953 0.00030 0.00134 -0.00351 -0.00222 2.01731 A7 1.88563 -0.00076 -0.00114 0.00471 0.00349 1.88912 A8 1.90505 -0.00085 -0.00153 -0.00007 -0.00157 1.90348 A9 2.00695 0.00312 0.00195 0.01142 0.01333 2.02028 A10 1.86626 0.00035 0.00218 -0.01231 -0.01014 1.85612 A11 1.89927 -0.00062 -0.00014 0.00169 0.00145 1.90072 A12 1.89575 -0.00138 -0.00121 -0.00714 -0.00835 1.88740 A13 1.91156 0.00061 0.00002 -0.00031 -0.00029 1.91127 A14 1.88379 0.00164 0.00065 0.01196 0.01261 1.89640 A15 1.95527 -0.00194 -0.00056 -0.00349 -0.00406 1.95121 A16 1.87222 -0.00063 0.00120 -0.00830 -0.00710 1.86512 A17 1.93121 0.00005 -0.00130 -0.00111 -0.00242 1.92880 A18 1.90730 0.00036 0.00011 0.00135 0.00145 1.90875 A19 2.02717 0.00016 0.00126 -0.00351 -0.00225 2.02492 A20 2.16624 -0.00043 -0.00125 0.00273 0.00148 2.16772 A21 2.08934 0.00027 0.00002 0.00074 0.00076 2.09010 A22 2.13032 -0.00029 -0.00092 0.00167 0.00075 2.13107 A23 2.13023 -0.00056 -0.00076 -0.00021 -0.00097 2.12926 A24 2.02263 0.00085 0.00167 -0.00146 0.00022 2.02285 D1 3.10834 0.00127 0.00737 0.01921 0.02653 3.13487 D2 -0.01231 -0.00002 0.00331 0.00048 0.00373 -0.00858 D3 0.04289 0.00001 -0.00277 -0.00546 -0.00818 0.03471 D4 -3.07776 -0.00129 -0.00683 -0.02419 -0.03098 -3.10874 D5 -1.37773 0.00013 -0.00681 0.06686 0.06004 -1.31769 D6 0.64563 -0.00032 -0.00566 0.05481 0.04910 0.69473 D7 2.78064 -0.00058 -0.00706 0.05347 0.04635 2.82699 D8 1.69110 0.00120 0.00290 0.08993 0.09289 1.78400 D9 -2.56871 0.00075 0.00405 0.07788 0.08195 -2.48676 D10 -0.43371 0.00049 0.00264 0.07654 0.07920 -0.35451 D11 0.93865 -0.00003 0.01442 -0.01324 0.00120 0.93985 D12 2.97156 0.00046 0.01623 -0.01661 -0.00036 2.97119 D13 -1.21107 0.00080 0.01644 -0.00919 0.00727 -1.20380 D14 -1.17875 -0.00070 0.01468 -0.02842 -0.01375 -1.19250 D15 0.85415 -0.00021 0.01649 -0.03180 -0.01531 0.83884 D16 2.95471 0.00013 0.01670 -0.02438 -0.00768 2.94703 D17 3.07865 -0.00003 0.01284 -0.01084 0.00198 3.08063 D18 -1.17163 0.00046 0.01465 -0.01421 0.00041 -1.17122 D19 0.92893 0.00081 0.01486 -0.00680 0.00805 0.93698 D20 1.33735 -0.00110 0.01631 -0.20801 -0.19169 1.14566 D21 -1.77207 -0.00116 0.01498 -0.20655 -0.19157 -1.96364 D22 -0.80124 -0.00055 0.01759 -0.20434 -0.18675 -0.98799 D23 2.37252 -0.00061 0.01626 -0.20289 -0.18662 2.18590 D24 -2.85900 -0.00003 0.01684 -0.19436 -0.17752 -3.03653 D25 0.31476 -0.00009 0.01551 -0.19290 -0.17740 0.13736 D26 -0.03725 0.00010 0.00100 0.00048 0.00149 -0.03576 D27 3.10703 0.00020 0.00135 0.00130 0.00265 3.10968 D28 3.13759 0.00005 -0.00038 0.00206 0.00167 3.13926 D29 -0.00132 0.00014 -0.00004 0.00287 0.00283 0.00152 Item Value Threshold Converged? Maximum Force 0.004485 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.366582 0.001800 NO RMS Displacement 0.099441 0.001200 NO Predicted change in Energy=-7.018536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585912 1.650915 -1.655016 2 1 0 -1.400245 1.398728 -2.313389 3 6 0 0.281324 2.563535 -2.043875 4 1 0 1.114541 2.872076 -1.441332 5 1 0 0.194602 3.047961 -2.997955 6 6 0 -0.607130 0.919921 -0.327022 7 1 0 -1.377387 1.369564 0.297129 8 1 0 -0.910455 -0.107838 -0.493302 9 6 0 0.728254 0.907666 0.455271 10 1 0 1.084123 1.924542 0.580265 11 1 0 0.544471 0.514124 1.449399 12 6 0 1.773026 0.062368 -0.232424 13 1 0 2.110982 0.416476 -1.189156 14 6 0 2.246877 -1.067606 0.251038 15 1 0 1.936718 -1.455821 1.204774 16 1 0 2.969565 -1.655829 -0.282163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077122 0.000000 3 C 1.317644 2.063272 0.000000 4 H 2.104385 3.042267 1.073548 0.000000 5 H 2.089121 2.394188 1.073526 1.816673 0.000000 6 C 1.516038 2.191790 2.537400 2.831386 3.507879 7 H 2.125196 2.610781 3.107601 3.389616 4.018177 8 H 2.132631 2.412955 3.310717 3.725487 4.177739 9 C 2.594756 3.526632 3.031068 2.757757 4.097611 10 H 2.803635 3.849909 2.817606 2.232845 3.854475 11 H 3.493917 4.327011 4.058607 3.773757 5.130468 12 C 3.179911 4.023173 3.429630 3.128820 4.365014 13 H 3.002349 3.815420 2.947550 2.662040 3.724107 14 C 4.364412 5.095154 4.723897 4.434794 5.630780 15 H 4.918726 5.626832 5.426718 5.138924 6.401714 16 H 5.045859 5.705386 5.304083 5.028589 6.099310 6 7 8 9 10 6 C 0.000000 7 H 1.088595 0.000000 8 H 1.084410 1.739403 0.000000 9 C 1.547702 2.161500 2.148582 0.000000 10 H 2.166279 2.539133 3.043264 1.084575 0.000000 11 H 2.155580 2.398550 2.505541 1.084870 1.742383 12 C 2.531696 3.451708 2.701499 1.509636 2.145400 13 H 2.895663 3.909749 3.144551 2.203939 2.541565 14 C 3.525588 4.367747 3.382890 2.499926 3.226971 15 H 3.802855 4.448586 3.578675 2.758299 3.541721 16 H 4.407861 5.327717 4.182751 3.484076 4.137358 11 12 13 14 15 11 H 0.000000 12 C 2.131188 0.000000 13 H 3.070093 1.074683 0.000000 14 C 2.614599 1.317237 2.072469 0.000000 15 H 2.424640 2.096957 3.044136 1.075417 0.000000 16 H 3.686202 2.094369 2.419556 1.073586 1.821470 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 1.753261 0.118131 -0.481550 2 1 0 2.357482 0.374249 -1.335666 3 6 0 2.076704 -0.946216 0.224664 4 1 0 1.527259 -1.261404 1.091423 5 1 0 2.917778 -1.558956 -0.039161 6 6 0 0.623116 1.089278 -0.202240 7 1 0 1.047379 1.985884 0.246244 8 1 0 0.181164 1.398398 -1.143020 9 6 0 -0.508694 0.559372 0.710770 10 1 0 -0.082998 0.186404 1.635963 11 1 0 -1.158183 1.387363 0.974469 12 6 0 -1.320342 -0.516437 0.030429 13 1 0 -0.801201 -1.431825 -0.187515 14 6 0 -2.580158 -0.377988 -0.328469 15 1 0 -3.136199 0.520343 -0.127622 16 1 0 -3.115805 -1.157301 -0.836742 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2570745 1.9692529 1.7657999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3152208667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009138 0.004417 0.003720 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689425456 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108685 0.001555987 -0.000220763 2 1 0.000360269 0.000138907 0.000096200 3 6 0.000428000 -0.000816568 0.000328442 4 1 -0.000480960 -0.000380777 0.000197433 5 1 -0.000662366 -0.000392284 -0.000028886 6 6 0.000467619 -0.000560221 0.001103910 7 1 0.000252955 0.000519414 -0.000536434 8 1 0.000122210 -0.000440719 -0.000818780 9 6 -0.000267753 0.000780720 0.000923874 10 1 0.000478299 0.000259044 -0.000225476 11 1 -0.000364834 -0.000408997 -0.000465578 12 6 0.000335100 -0.001484025 -0.000104871 13 1 -0.000442757 -0.000284587 -0.000095015 14 6 0.000204619 0.000463569 0.000549048 15 1 -0.000528109 0.000411832 -0.000382665 16 1 0.000206393 0.000638706 -0.000320440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555987 RMS 0.000551050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718478 RMS 0.000403114 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.25D-04 DEPred=-7.02D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4673D+00 Trust test= 1.03D+00 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00227 0.00366 0.01261 0.01633 Eigenvalues --- 0.02675 0.02681 0.02698 0.03019 0.03658 Eigenvalues --- 0.04540 0.05303 0.05397 0.09135 0.09797 Eigenvalues --- 0.12783 0.13201 0.15196 0.15960 0.16000 Eigenvalues --- 0.16000 0.16066 0.16306 0.21613 0.22025 Eigenvalues --- 0.22624 0.25435 0.28209 0.28554 0.32968 Eigenvalues --- 0.37062 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37294 0.37345 0.38112 Eigenvalues --- 0.54160 0.57744 RFO step: Lambda=-2.48091763D-04 EMin= 1.52701130D-03 Quartic linear search produced a step of 0.33807. Iteration 1 RMS(Cart)= 0.08170505 RMS(Int)= 0.00307229 Iteration 2 RMS(Cart)= 0.00457237 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00002312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03547 -0.00036 -0.00025 -0.00068 -0.00093 2.03453 R2 2.48999 -0.00172 0.00164 -0.00576 -0.00413 2.48586 R3 2.86490 -0.00028 0.00315 -0.00471 -0.00156 2.86333 R4 2.02871 -0.00037 -0.00070 -0.00062 -0.00132 2.02739 R5 2.02867 -0.00010 -0.00017 -0.00007 -0.00023 2.02844 R6 2.05715 -0.00027 -0.00046 0.00012 -0.00034 2.05680 R7 2.04924 0.00051 -0.00041 0.00258 0.00217 2.05141 R8 2.92473 -0.00039 0.00072 -0.00189 -0.00116 2.92357 R9 2.04955 0.00037 -0.00090 0.00261 0.00171 2.05126 R10 2.05011 -0.00022 -0.00015 -0.00012 -0.00027 2.04984 R11 2.85280 0.00015 -0.00155 -0.00017 -0.00171 2.85108 R12 2.03086 -0.00015 0.00028 -0.00046 -0.00018 2.03067 R13 2.48922 -0.00140 0.00056 -0.00451 -0.00395 2.48526 R14 2.03224 -0.00034 -0.00018 -0.00076 -0.00095 2.03129 R15 2.02878 -0.00005 -0.00003 0.00004 0.00001 2.02880 A1 2.07074 -0.00007 -0.00321 0.00082 -0.00246 2.06827 A2 1.99539 0.00023 0.00196 -0.00159 0.00029 1.99568 A3 2.21640 -0.00015 0.00178 0.00084 0.00254 2.21895 A4 2.14629 -0.00019 0.00067 -0.00067 -0.00003 2.14626 A5 2.11958 -0.00068 0.00013 -0.00412 -0.00401 2.11557 A6 2.01731 0.00087 -0.00075 0.00481 0.00402 2.02133 A7 1.88912 -0.00039 0.00118 -0.00871 -0.00755 1.88157 A8 1.90348 -0.00037 -0.00053 -0.00283 -0.00336 1.90012 A9 2.02028 0.00004 0.00451 -0.00136 0.00314 2.02342 A10 1.85612 0.00032 -0.00343 0.00770 0.00425 1.86037 A11 1.90072 0.00008 0.00049 -0.00083 -0.00037 1.90035 A12 1.88740 0.00035 -0.00282 0.00692 0.00410 1.89150 A13 1.91127 0.00010 -0.00010 0.00068 0.00058 1.91185 A14 1.89640 -0.00017 0.00426 -0.00472 -0.00046 1.89594 A15 1.95121 -0.00001 -0.00137 0.00105 -0.00033 1.95088 A16 1.86512 0.00028 -0.00240 0.00595 0.00355 1.86867 A17 1.92880 -0.00022 -0.00082 -0.00114 -0.00196 1.92684 A18 1.90875 0.00004 0.00049 -0.00168 -0.00119 1.90756 A19 2.02492 -0.00002 -0.00076 -0.00181 -0.00260 2.02232 A20 2.16772 -0.00003 0.00050 0.00207 0.00253 2.17025 A21 2.09010 0.00005 0.00026 0.00019 0.00041 2.09051 A22 2.13107 -0.00036 0.00025 -0.00168 -0.00142 2.12965 A23 2.12926 -0.00050 -0.00033 -0.00262 -0.00294 2.12631 A24 2.02285 0.00085 0.00007 0.00430 0.00437 2.02722 D1 3.13487 0.00003 0.00897 -0.00752 0.00141 3.13628 D2 -0.00858 0.00017 0.00126 0.00909 0.01032 0.00174 D3 0.03471 -0.00017 -0.00277 -0.00983 -0.01257 0.02215 D4 -3.10874 -0.00003 -0.01047 0.00678 -0.00366 -3.11240 D5 -1.31769 -0.00001 0.02030 0.04491 0.06519 -1.25250 D6 0.69473 -0.00003 0.01660 0.04783 0.06441 0.75914 D7 2.82699 0.00016 0.01567 0.05376 0.06940 2.89639 D8 1.78400 0.00018 0.03140 0.04718 0.07861 1.86261 D9 -2.48676 0.00016 0.02771 0.05010 0.07783 -2.40893 D10 -0.35451 0.00035 0.02678 0.05603 0.08282 -0.27169 D11 0.93985 -0.00027 0.00041 -0.03423 -0.03382 0.90603 D12 2.97119 0.00002 -0.00012 -0.02939 -0.02951 2.94168 D13 -1.20380 -0.00005 0.00246 -0.03397 -0.03151 -1.23531 D14 -1.19250 0.00015 -0.00465 -0.02115 -0.02580 -1.21830 D15 0.83884 0.00043 -0.00518 -0.01631 -0.02149 0.81735 D16 2.94703 0.00036 -0.00260 -0.02089 -0.02349 2.92354 D17 3.08063 -0.00046 0.00067 -0.03348 -0.03281 3.04782 D18 -1.17122 -0.00017 0.00014 -0.02864 -0.02850 -1.19972 D19 0.93698 -0.00024 0.00272 -0.03322 -0.03050 0.90648 D20 1.14566 -0.00011 -0.06481 -0.06498 -0.12979 1.01588 D21 -1.96364 -0.00028 -0.06476 -0.08135 -0.14611 -2.10974 D22 -0.98799 -0.00008 -0.06314 -0.06577 -0.12891 -1.11690 D23 2.18590 -0.00024 -0.06309 -0.08214 -0.14523 2.04067 D24 -3.03653 -0.00031 -0.06002 -0.07135 -0.13137 3.11529 D25 0.13736 -0.00048 -0.05997 -0.08772 -0.14769 -0.01033 D26 -0.03576 0.00039 0.00050 0.02289 0.02340 -0.01236 D27 3.10968 0.00037 0.00090 0.02110 0.02201 3.13169 D28 3.13926 0.00022 0.00057 0.00598 0.00653 -3.13739 D29 0.00152 0.00020 0.00096 0.00419 0.00514 0.00666 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.257201 0.001800 NO RMS Displacement 0.081113 0.001200 NO Predicted change in Energy=-1.962293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603765 1.696926 -1.646247 2 1 0 -1.451017 1.519113 -2.286305 3 6 0 0.308585 2.559928 -2.037760 4 1 0 1.178151 2.795002 -1.455008 5 1 0 0.217254 3.080553 -2.972000 6 6 0 -0.628250 0.917968 -0.346829 7 1 0 -1.399280 1.352071 0.286978 8 1 0 -0.935919 -0.102103 -0.554752 9 6 0 0.702273 0.874999 0.441422 10 1 0 1.076590 1.884806 0.577231 11 1 0 0.506808 0.472357 1.429503 12 6 0 1.735145 0.019820 -0.250031 13 1 0 1.990521 0.311410 -1.252276 14 6 0 2.304205 -1.036814 0.287836 15 1 0 2.072823 -1.362887 1.285624 16 1 0 3.029231 -1.622367 -0.245142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076628 0.000000 3 C 1.315461 2.059434 0.000000 4 H 2.101802 3.038334 1.072849 0.000000 5 H 2.084734 2.385666 1.073403 1.818276 0.000000 6 C 1.515210 2.190865 2.536325 2.830972 3.504736 7 H 2.118756 2.579218 3.127320 3.429244 4.027626 8 H 2.130303 2.427333 3.291582 3.697698 4.159590 9 C 2.596085 3.534407 3.023296 2.740313 4.092818 10 H 2.793340 3.836974 2.807811 2.229073 3.842565 11 H 3.491873 4.328511 4.052057 3.763747 5.124428 12 C 3.198844 4.067668 3.418070 3.076337 4.368203 13 H 2.967353 3.791035 2.915773 2.620931 3.710806 14 C 4.435121 5.221174 4.725193 4.357559 5.651071 15 H 5.012229 5.786368 5.435614 5.059599 6.427648 16 H 5.116586 5.840194 5.301602 4.939982 6.120491 6 7 8 9 10 6 C 0.000000 7 H 1.088414 0.000000 8 H 1.085558 1.742938 0.000000 9 C 1.547086 2.160550 2.151921 0.000000 10 H 2.166828 2.549115 3.046208 1.085480 0.000000 11 H 2.154595 2.390070 2.519669 1.084727 1.745289 12 C 2.530153 3.447883 2.691153 1.508729 2.143882 13 H 2.836496 3.865621 3.036705 2.201324 2.580298 14 C 3.580958 4.407105 3.475923 2.498960 3.182240 15 H 3.893969 4.519269 3.745542 2.756668 3.470131 16 H 4.454302 5.361170 4.257872 3.481801 4.097482 11 12 13 14 15 11 H 0.000000 12 C 2.129422 0.000000 13 H 3.069079 1.074586 0.000000 14 C 2.609911 1.315144 2.070760 0.000000 15 H 2.416863 2.093834 3.041542 1.074915 0.000000 16 H 3.681701 2.090803 2.415104 1.073593 1.823538 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 1.792526 0.117793 -0.436717 2 1 0 2.462840 0.400362 -1.230419 3 6 0 2.046242 -0.983110 0.237138 4 1 0 1.429552 -1.329017 1.044013 5 1 0 2.900955 -1.590833 0.008371 6 6 0 0.652369 1.088867 -0.206678 7 1 0 1.066566 1.986780 0.248116 8 1 0 0.246155 1.387459 -1.168067 9 6 0 -0.509482 0.571714 0.674305 10 1 0 -0.112424 0.179613 1.605362 11 1 0 -1.150384 1.408958 0.929061 12 6 0 -1.323872 -0.481715 -0.035147 13 1 0 -0.783877 -1.352361 -0.359363 14 6 0 -2.611645 -0.382080 -0.282770 15 1 0 -3.185977 0.474051 0.021573 16 1 0 -3.150235 -1.153823 -0.799428 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3777116 1.9574384 1.7410850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2695851614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002073 0.002990 0.004631 Ang= -0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689599729 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376963 -0.000981119 -0.000003456 2 1 -0.000309382 -0.000129494 0.000251736 3 6 0.001241083 0.001536226 -0.000313230 4 1 0.000021647 -0.000189832 0.000045760 5 1 -0.000084909 -0.000159265 -0.000111998 6 6 -0.000316246 0.000107652 0.001007014 7 1 0.000006075 -0.000225744 -0.000135126 8 1 -0.000049134 0.000077563 -0.000079059 9 6 -0.001264470 0.000383971 -0.000126798 10 1 0.000044416 -0.000111289 -0.000155483 11 1 -0.000005294 0.000041899 -0.000175733 12 6 0.000469742 0.001043969 -0.000721410 13 1 -0.000051734 -0.000006163 -0.000129215 14 6 0.000887118 -0.001548893 0.000779132 15 1 -0.000078766 0.000102809 -0.000012215 16 1 -0.000133183 0.000057711 -0.000119919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548893 RMS 0.000542020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708638 RMS 0.000364624 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.74D-04 DEPred=-1.96D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.4676D+00 1.1866D+00 Trust test= 8.88D-01 RLast= 3.96D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00232 0.00369 0.01285 0.01652 Eigenvalues --- 0.02659 0.02688 0.02709 0.03036 0.03666 Eigenvalues --- 0.04550 0.05298 0.05408 0.09125 0.09771 Eigenvalues --- 0.12754 0.13197 0.14935 0.15960 0.16000 Eigenvalues --- 0.16003 0.16066 0.16357 0.21613 0.22236 Eigenvalues --- 0.22670 0.25530 0.28370 0.28560 0.33003 Eigenvalues --- 0.37025 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37323 0.37382 0.38066 Eigenvalues --- 0.54220 0.62132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.44500969D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98661 0.01339 Iteration 1 RMS(Cart)= 0.01421738 RMS(Int)= 0.00009972 Iteration 2 RMS(Cart)= 0.00013097 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03453 0.00012 0.00001 0.00025 0.00026 2.03479 R2 2.48586 0.00171 0.00006 0.00242 0.00248 2.48834 R3 2.86333 0.00016 0.00002 0.00026 0.00028 2.86361 R4 2.02739 0.00000 0.00002 -0.00013 -0.00012 2.02727 R5 2.02844 0.00003 0.00000 0.00007 0.00007 2.02851 R6 2.05680 -0.00017 0.00000 -0.00037 -0.00036 2.05644 R7 2.05141 -0.00004 -0.00003 0.00023 0.00020 2.05161 R8 2.92357 -0.00045 0.00002 -0.00159 -0.00157 2.92200 R9 2.05126 -0.00011 -0.00002 0.00001 -0.00002 2.05124 R10 2.04984 -0.00017 0.00000 -0.00039 -0.00039 2.04945 R11 2.85108 0.00104 0.00002 0.00321 0.00323 2.85432 R12 2.03067 0.00011 0.00000 0.00028 0.00029 2.03096 R13 2.48526 0.00167 0.00005 0.00237 0.00242 2.48768 R14 2.03129 -0.00003 0.00001 -0.00014 -0.00012 2.03117 R15 2.02880 -0.00006 0.00000 -0.00014 -0.00014 2.02866 A1 2.06827 0.00031 0.00003 0.00152 0.00155 2.06982 A2 1.99568 -0.00044 0.00000 -0.00304 -0.00305 1.99263 A3 2.21895 0.00012 -0.00003 0.00141 0.00138 2.22032 A4 2.14626 -0.00008 0.00000 -0.00025 -0.00026 2.14601 A5 2.11557 -0.00013 0.00005 -0.00115 -0.00111 2.11446 A6 2.02133 0.00021 -0.00005 0.00144 0.00138 2.02271 A7 1.88157 0.00024 0.00010 0.00077 0.00087 1.88244 A8 1.90012 0.00007 0.00005 -0.00139 -0.00134 1.89877 A9 2.02342 -0.00062 -0.00004 -0.00172 -0.00176 2.02166 A10 1.86037 -0.00015 -0.00006 -0.00064 -0.00070 1.85967 A11 1.90035 0.00021 0.00001 0.00174 0.00175 1.90209 A12 1.89150 0.00028 -0.00005 0.00129 0.00123 1.89273 A13 1.91185 -0.00019 -0.00001 -0.00090 -0.00090 1.91095 A14 1.89594 -0.00021 0.00001 -0.00058 -0.00058 1.89536 A15 1.95088 0.00071 0.00000 0.00355 0.00355 1.95444 A16 1.86867 0.00015 -0.00005 0.00028 0.00023 1.86890 A17 1.92684 -0.00032 0.00003 -0.00220 -0.00218 1.92466 A18 1.90756 -0.00015 0.00002 -0.00026 -0.00024 1.90732 A19 2.02232 -0.00005 0.00003 -0.00084 -0.00081 2.02151 A20 2.17025 0.00005 -0.00003 0.00077 0.00073 2.17098 A21 2.09051 0.00000 -0.00001 -0.00001 -0.00002 2.09048 A22 2.12965 -0.00008 0.00002 -0.00049 -0.00047 2.12918 A23 2.12631 -0.00011 0.00004 -0.00083 -0.00079 2.12552 A24 2.02722 0.00018 -0.00006 0.00132 0.00126 2.02848 D1 3.13628 0.00007 -0.00002 0.00064 0.00062 3.13690 D2 0.00174 -0.00014 -0.00014 -0.00600 -0.00614 -0.00440 D3 0.02215 0.00015 0.00017 0.00579 0.00597 0.02811 D4 -3.11240 -0.00007 0.00005 -0.00085 -0.00079 -3.11319 D5 -1.25250 0.00010 -0.00087 0.02587 0.02499 -1.22751 D6 0.75914 0.00008 -0.00086 0.02480 0.02394 0.78308 D7 2.89639 0.00006 -0.00093 0.02417 0.02324 2.91963 D8 1.86261 0.00004 -0.00105 0.02095 0.01990 1.88251 D9 -2.40893 0.00003 -0.00104 0.01989 0.01884 -2.39009 D10 -0.27169 0.00000 -0.00111 0.01926 0.01815 -0.25353 D11 0.90603 0.00006 0.00045 0.00117 0.00163 0.90766 D12 2.94168 0.00001 0.00040 0.00068 0.00107 2.94275 D13 -1.23531 0.00012 0.00042 0.00220 0.00263 -1.23269 D14 -1.21830 0.00002 0.00035 0.00000 0.00035 -1.21795 D15 0.81735 -0.00003 0.00029 -0.00049 -0.00020 0.81715 D16 2.92354 0.00008 0.00031 0.00103 0.00135 2.92489 D17 3.04782 -0.00007 0.00044 -0.00085 -0.00042 3.04740 D18 -1.19972 -0.00012 0.00038 -0.00135 -0.00097 -1.20068 D19 0.90648 0.00000 0.00041 0.00018 0.00058 0.90706 D20 1.01588 -0.00007 0.00174 -0.01952 -0.01778 0.99809 D21 -2.10974 0.00002 0.00196 -0.01344 -0.01149 -2.12123 D22 -1.11690 -0.00009 0.00173 -0.01926 -0.01754 -1.13444 D23 2.04067 0.00001 0.00194 -0.01319 -0.01124 2.02943 D24 3.11529 0.00001 0.00176 -0.01815 -0.01639 3.09889 D25 -0.01033 0.00011 0.00198 -0.01207 -0.01010 -0.02043 D26 -0.01236 -0.00005 -0.00031 -0.00157 -0.00188 -0.01424 D27 3.13169 -0.00014 -0.00029 -0.00526 -0.00555 3.12613 D28 -3.13739 0.00005 -0.00009 0.00474 0.00465 -3.13274 D29 0.00666 -0.00004 -0.00007 0.00105 0.00098 0.00764 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.051933 0.001800 NO RMS Displacement 0.014205 0.001200 NO Predicted change in Energy=-1.653695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606020 1.702051 -1.643270 2 1 0 -1.464221 1.542829 -2.273794 3 6 0 0.317782 2.552719 -2.039306 4 1 0 1.198063 2.767520 -1.464991 5 1 0 0.226680 3.077197 -2.971455 6 6 0 -0.634438 0.917725 -0.346991 7 1 0 -1.407448 1.348165 0.286574 8 1 0 -0.942093 -0.101125 -0.561371 9 6 0 0.694606 0.871724 0.441949 10 1 0 1.067317 1.881435 0.582725 11 1 0 0.497756 0.464525 1.427660 12 6 0 1.733875 0.021939 -0.250302 13 1 0 1.979312 0.309519 -1.256343 14 6 0 2.314095 -1.029422 0.289106 15 1 0 2.089448 -1.353424 1.289034 16 1 0 3.038637 -1.612596 -0.246983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076765 0.000000 3 C 1.316772 2.061650 0.000000 4 H 2.102789 3.040031 1.072787 0.000000 5 H 2.085303 2.387502 1.073443 1.819043 0.000000 6 C 1.515359 2.189033 2.538475 2.833677 3.506088 7 H 2.119391 2.568385 3.136412 3.445466 4.034189 8 H 2.129529 2.430555 3.288535 3.691331 4.156473 9 C 2.594072 3.533579 3.020657 2.735678 4.090769 10 H 2.790572 3.831846 2.808464 2.235036 3.843009 11 H 3.490043 4.325836 4.051271 3.763196 5.123646 12 C 3.199726 4.078658 3.407448 3.049718 4.360150 13 H 2.961891 3.796602 2.899252 2.587597 3.697752 14 C 4.440956 5.240287 4.715772 4.328874 5.643835 15 H 5.019949 5.806082 5.429052 5.036011 6.422778 16 H 5.120550 5.860069 5.288225 4.904761 6.109338 6 7 8 9 10 6 C 0.000000 7 H 1.088222 0.000000 8 H 1.085664 1.742414 0.000000 9 C 1.546254 2.160965 2.152178 0.000000 10 H 2.165428 2.548832 3.045854 1.085471 0.000000 11 H 2.153286 2.390125 2.519795 1.084521 1.745265 12 C 2.533907 3.451814 2.696797 1.510439 2.143819 13 H 2.833465 3.863874 3.030878 2.202439 2.585503 14 C 3.590243 4.416198 3.491103 2.502091 3.180213 15 H 3.905669 4.531202 3.765965 2.759424 3.465247 16 H 4.461390 5.368283 4.269613 3.484387 4.096678 11 12 13 14 15 11 H 0.000000 12 C 2.130593 0.000000 13 H 3.069675 1.074737 0.000000 14 C 2.612904 1.316425 2.072017 0.000000 15 H 2.420256 2.094663 3.042442 1.074849 0.000000 16 H 3.684418 2.091440 2.415678 1.073520 1.824138 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 1.796866 0.116172 -0.428906 2 1 0 2.483337 0.408097 -1.205412 3 6 0 2.034079 -0.994776 0.236987 4 1 0 1.399529 -1.348994 1.026131 5 1 0 2.889157 -1.604122 0.013788 6 6 0 0.658833 1.092026 -0.207770 7 1 0 1.073143 1.990793 0.244770 8 1 0 0.259191 1.387747 -1.172913 9 6 0 -0.507529 0.579517 0.668492 10 1 0 -0.114839 0.190393 1.602636 11 1 0 -1.147962 1.418686 0.917142 12 6 0 -1.322750 -0.478016 -0.037528 13 1 0 -0.779465 -1.343890 -0.369438 14 6 0 -2.613336 -0.383656 -0.279314 15 1 0 -3.189628 0.469574 0.029209 16 1 0 -3.149436 -1.155883 -0.797683 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3499884 1.9619396 1.7394162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2259075462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000262 0.000654 0.001261 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689611816 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085814 0.000463347 0.000044703 2 1 0.000003291 -0.000052137 -0.000055823 3 6 0.000110649 -0.000165256 -0.000137873 4 1 -0.000098648 0.000013687 0.000097368 5 1 -0.000075613 -0.000022517 0.000025010 6 6 0.000316585 -0.000208514 0.000112522 7 1 0.000119618 -0.000032023 -0.000053685 8 1 -0.000015906 -0.000005100 -0.000022018 9 6 -0.000301537 0.000176873 0.000173451 10 1 -0.000040721 0.000012853 -0.000067259 11 1 0.000153721 -0.000014580 0.000009167 12 6 -0.000152337 -0.000326814 -0.000293458 13 1 0.000168604 0.000003132 0.000109159 14 6 -0.000157385 -0.000055746 0.000043096 15 1 0.000005956 0.000083134 0.000017559 16 1 0.000049537 0.000129661 -0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463347 RMS 0.000143278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253792 RMS 0.000088273 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.21D-05 DEPred=-1.65D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.4676D+00 1.9654D-01 Trust test= 7.31D-01 RLast= 6.55D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00232 0.00433 0.01377 0.01686 Eigenvalues --- 0.02656 0.02702 0.02772 0.03075 0.03751 Eigenvalues --- 0.04675 0.05294 0.05397 0.09080 0.09722 Eigenvalues --- 0.12918 0.13213 0.14186 0.15978 0.15991 Eigenvalues --- 0.16004 0.16049 0.16388 0.21431 0.22415 Eigenvalues --- 0.22659 0.25766 0.27108 0.28733 0.33133 Eigenvalues --- 0.36968 0.37186 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37266 0.37310 0.37406 0.38118 Eigenvalues --- 0.54220 0.61800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.65329536D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78793 0.22923 -0.01716 Iteration 1 RMS(Cart)= 0.00591398 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03479 0.00004 -0.00007 0.00018 0.00011 2.03490 R2 2.48834 -0.00015 -0.00060 0.00073 0.00013 2.48847 R3 2.86361 0.00014 -0.00009 0.00073 0.00064 2.86425 R4 2.02727 -0.00003 0.00000 -0.00010 -0.00010 2.02718 R5 2.02851 -0.00003 -0.00002 -0.00003 -0.00005 2.02847 R6 2.05644 -0.00013 0.00007 -0.00041 -0.00034 2.05610 R7 2.05161 0.00001 -0.00001 0.00006 0.00005 2.05166 R8 2.92200 -0.00024 0.00031 -0.00129 -0.00098 2.92102 R9 2.05124 -0.00001 0.00003 -0.00014 -0.00010 2.05114 R10 2.04945 -0.00001 0.00008 -0.00015 -0.00007 2.04938 R11 2.85432 0.00009 -0.00071 0.00161 0.00090 2.85522 R12 2.03096 -0.00006 -0.00006 0.00003 -0.00004 2.03092 R13 2.48768 -0.00015 -0.00058 0.00070 0.00012 2.48780 R14 2.03117 -0.00001 0.00001 -0.00006 -0.00005 2.03112 R15 2.02866 -0.00004 0.00003 -0.00014 -0.00011 2.02855 A1 2.06982 0.00000 -0.00037 0.00067 0.00030 2.07012 A2 1.99263 0.00001 0.00065 -0.00110 -0.00045 1.99218 A3 2.22032 0.00000 -0.00025 0.00054 0.00029 2.22061 A4 2.14601 -0.00007 0.00005 -0.00046 -0.00041 2.14560 A5 2.11446 -0.00004 0.00017 -0.00070 -0.00053 2.11393 A6 2.02271 0.00011 -0.00022 0.00116 0.00094 2.02365 A7 1.88244 -0.00009 -0.00031 -0.00027 -0.00058 1.88186 A8 1.89877 -0.00001 0.00023 -0.00009 0.00013 1.89891 A9 2.02166 0.00015 0.00043 -0.00041 0.00001 2.02167 A10 1.85967 0.00003 0.00022 -0.00006 0.00016 1.85983 A11 1.90209 -0.00006 -0.00038 0.00004 -0.00033 1.90176 A12 1.89273 -0.00002 -0.00019 0.00081 0.00062 1.89335 A13 1.91095 -0.00007 0.00020 -0.00062 -0.00041 1.91053 A14 1.89536 0.00013 0.00011 0.00077 0.00088 1.89625 A15 1.95444 0.00001 -0.00076 0.00111 0.00035 1.95479 A16 1.86890 0.00000 0.00001 0.00028 0.00029 1.86919 A17 1.92466 0.00008 0.00043 -0.00071 -0.00029 1.92438 A18 1.90732 -0.00015 0.00003 -0.00085 -0.00082 1.90650 A19 2.02151 0.00023 0.00013 0.00077 0.00089 2.02240 A20 2.17098 -0.00025 -0.00011 -0.00074 -0.00086 2.17013 A21 2.09048 0.00003 0.00001 0.00005 0.00006 2.09054 A22 2.12918 -0.00003 0.00008 -0.00040 -0.00033 2.12885 A23 2.12552 -0.00006 0.00012 -0.00064 -0.00053 2.12499 A24 2.02848 0.00009 -0.00019 0.00105 0.00086 2.02934 D1 3.13690 -0.00006 -0.00011 0.00275 0.00265 3.13955 D2 -0.00440 0.00005 0.00148 0.00091 0.00239 -0.00201 D3 0.02811 -0.00011 -0.00148 -0.00204 -0.00352 0.02459 D4 -3.11319 0.00000 0.00011 -0.00388 -0.00378 -3.11697 D5 -1.22751 -0.00005 -0.00418 0.00098 -0.00320 -1.23071 D6 0.78308 -0.00007 -0.00397 0.00072 -0.00325 0.77982 D7 2.91963 0.00000 -0.00374 0.00141 -0.00232 2.91731 D8 1.88251 0.00000 -0.00287 0.00561 0.00274 1.88525 D9 -2.39009 -0.00002 -0.00266 0.00535 0.00269 -2.38740 D10 -0.25353 0.00005 -0.00243 0.00605 0.00362 -0.24991 D11 0.90766 -0.00008 -0.00093 -0.00901 -0.00993 0.89773 D12 2.94275 -0.00004 -0.00073 -0.00858 -0.00931 2.93344 D13 -1.23269 -0.00015 -0.00110 -0.00842 -0.00952 -1.24220 D14 -1.21795 -0.00002 -0.00052 -0.00840 -0.00891 -1.22686 D15 0.81715 0.00002 -0.00033 -0.00797 -0.00829 0.80886 D16 2.92489 -0.00008 -0.00069 -0.00781 -0.00850 2.91640 D17 3.04740 -0.00001 -0.00047 -0.00878 -0.00926 3.03815 D18 -1.20068 0.00003 -0.00028 -0.00836 -0.00864 -1.20932 D19 0.90706 -0.00007 -0.00065 -0.00820 -0.00884 0.89822 D20 0.99809 0.00004 0.00154 0.00368 0.00522 1.00332 D21 -2.12123 -0.00007 -0.00007 -0.00005 -0.00012 -2.12135 D22 -1.13444 0.00007 0.00151 0.00420 0.00571 -1.12873 D23 2.02943 -0.00004 -0.00011 0.00047 0.00036 2.02979 D24 3.09889 0.00011 0.00122 0.00479 0.00601 3.10490 D25 -0.02043 0.00000 -0.00039 0.00106 0.00066 -0.01976 D26 -0.01424 0.00001 0.00080 0.00055 0.00135 -0.01289 D27 3.12613 0.00015 0.00156 0.00353 0.00508 3.13122 D28 -3.13274 -0.00011 -0.00087 -0.00332 -0.00420 -3.13693 D29 0.00764 0.00004 -0.00012 -0.00035 -0.00047 0.00717 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.016963 0.001800 NO RMS Displacement 0.005915 0.001200 NO Predicted change in Energy=-4.406653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608351 1.705986 -1.642341 2 1 0 -1.465828 1.544472 -2.273367 3 6 0 0.314105 2.558396 -2.038000 4 1 0 1.194415 2.773229 -1.463839 5 1 0 0.221197 3.083576 -2.969547 6 6 0 -0.632986 0.916340 -0.348822 7 1 0 -1.406107 1.342781 0.286997 8 1 0 -0.938548 -0.102447 -0.566609 9 6 0 0.696538 0.871467 0.438356 10 1 0 1.070976 1.881216 0.573749 11 1 0 0.501228 0.468727 1.426161 12 6 0 1.734158 0.016809 -0.251403 13 1 0 1.983301 0.301892 -1.257223 14 6 0 2.312846 -1.032871 0.293057 15 1 0 2.087060 -1.351826 1.294319 16 1 0 3.039348 -1.616964 -0.239246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076823 0.000000 3 C 1.316843 2.061941 0.000000 4 H 2.102579 3.040078 1.072735 0.000000 5 H 2.085037 2.387375 1.073417 1.819513 0.000000 6 C 1.515697 2.189075 2.539026 2.833848 3.506385 7 H 2.119121 2.568990 3.137269 3.445913 4.035289 8 H 2.129944 2.429690 3.288498 3.691080 4.155702 9 C 2.593927 3.533017 3.020649 2.735493 4.090620 10 H 2.786019 3.828165 2.802260 2.227709 3.837022 11 H 3.489653 4.325858 4.049956 3.760763 5.122314 12 C 3.205523 4.081913 3.415867 3.059277 4.368343 13 H 2.972618 3.804346 2.913355 2.602410 3.711446 14 C 4.447527 5.244770 4.725039 4.338660 5.653735 15 H 5.023886 5.808610 5.434847 5.041858 6.429214 16 H 5.129949 5.867618 5.300575 4.917032 6.123038 6 7 8 9 10 6 C 0.000000 7 H 1.088041 0.000000 8 H 1.085692 1.742395 0.000000 9 C 1.545736 2.160130 2.152202 0.000000 10 H 2.164627 2.551093 3.045246 1.085416 0.000000 11 H 2.153454 2.387382 2.523951 1.084483 1.745378 12 C 2.534171 3.450991 2.693870 1.510915 2.143991 13 H 2.836847 3.867318 3.029462 2.203443 2.584387 14 C 3.590176 4.412978 3.489453 2.502013 3.180084 15 H 3.904247 4.525243 3.765409 2.758488 3.464709 16 H 4.462699 5.366479 4.269026 3.484278 4.095450 11 12 13 14 15 11 H 0.000000 12 C 2.130391 0.000000 13 H 3.070003 1.074718 0.000000 14 C 2.611643 1.316489 2.072091 0.000000 15 H 2.417986 2.094506 3.042354 1.074820 0.000000 16 H 3.683170 2.091144 2.415268 1.073460 1.824548 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 1.799650 0.119623 -0.427581 2 1 0 2.483481 0.414004 -1.205567 3 6 0 2.039748 -0.992542 0.235381 4 1 0 1.406265 -1.349782 1.023949 5 1 0 2.896018 -1.599185 0.009523 6 6 0 0.657139 1.090720 -0.206278 7 1 0 1.067884 1.990376 0.247309 8 1 0 0.256866 1.385811 -1.171384 9 6 0 -0.506742 0.573137 0.669387 10 1 0 -0.111224 0.176381 1.599052 11 1 0 -1.146153 1.410474 0.926533 12 6 0 -1.325839 -0.478600 -0.041804 13 1 0 -0.786436 -1.345344 -0.377687 14 6 0 -2.617197 -0.379972 -0.278047 15 1 0 -3.190134 0.472707 0.038055 16 1 0 -3.157115 -1.149640 -0.796136 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3780735 1.9559401 1.7360603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1672238265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001639 -0.000247 -0.000202 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689614377 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224138 -0.000129103 -0.000163643 2 1 -0.000039113 0.000137500 0.000032818 3 6 -0.000099654 -0.000294373 -0.000029730 4 1 -0.000048359 0.000070139 0.000035556 5 1 -0.000022747 0.000060265 0.000058814 6 6 0.000063322 0.000075576 -0.000004756 7 1 -0.000020436 -0.000027756 0.000025415 8 1 -0.000016790 0.000047680 -0.000027859 9 6 -0.000017729 -0.000067550 -0.000003862 10 1 0.000011671 -0.000027096 0.000037905 11 1 0.000083916 -0.000003325 0.000011607 12 6 0.000019493 0.000040676 0.000096819 13 1 -0.000025905 -0.000019606 -0.000007282 14 6 -0.000057667 0.000210222 -0.000034326 15 1 -0.000025088 -0.000029698 -0.000023471 16 1 -0.000029052 -0.000043549 -0.000004005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294373 RMS 0.000082175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245180 RMS 0.000060865 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.56D-06 DEPred=-4.41D-06 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 2.4676D+00 9.3911D-02 Trust test= 5.81D-01 RLast= 3.13D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00218 0.00544 0.01427 0.01832 Eigenvalues --- 0.02669 0.02700 0.02869 0.03372 0.03912 Eigenvalues --- 0.04658 0.05297 0.05381 0.08741 0.09708 Eigenvalues --- 0.12583 0.13173 0.14375 0.15974 0.16003 Eigenvalues --- 0.16027 0.16039 0.16458 0.21134 0.22414 Eigenvalues --- 0.23115 0.25778 0.27446 0.29038 0.33135 Eigenvalues --- 0.36930 0.37192 0.37223 0.37230 0.37230 Eigenvalues --- 0.37243 0.37261 0.37308 0.37404 0.38167 Eigenvalues --- 0.54208 0.64776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.33030702D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67044 0.27343 0.05294 0.00319 Iteration 1 RMS(Cart)= 0.00349599 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 -0.00001 -0.00005 0.00008 0.00004 2.03494 R2 2.48847 -0.00025 -0.00017 -0.00017 -0.00034 2.48813 R3 2.86425 -0.00002 -0.00022 0.00024 0.00002 2.86427 R4 2.02718 -0.00001 0.00004 -0.00005 -0.00001 2.02717 R5 2.02847 -0.00002 0.00001 -0.00005 -0.00003 2.02843 R6 2.05610 0.00002 0.00013 -0.00013 0.00000 2.05610 R7 2.05166 -0.00003 -0.00004 0.00001 -0.00003 2.05163 R8 2.92102 0.00000 0.00041 -0.00061 -0.00019 2.92082 R9 2.05114 -0.00002 0.00003 -0.00005 -0.00002 2.05112 R10 2.04938 0.00000 0.00005 -0.00003 0.00002 2.04939 R11 2.85522 -0.00018 -0.00047 0.00019 -0.00028 2.85494 R12 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03091 R13 2.48780 -0.00018 -0.00016 -0.00010 -0.00027 2.48754 R14 2.03112 -0.00001 0.00003 -0.00003 0.00000 2.03111 R15 2.02855 0.00001 0.00004 -0.00005 -0.00001 2.02854 A1 2.07012 -0.00003 -0.00018 0.00006 -0.00012 2.07000 A2 1.99218 0.00007 0.00032 -0.00028 0.00004 1.99222 A3 2.22061 -0.00005 -0.00018 0.00020 0.00002 2.22063 A4 2.14560 -0.00001 0.00015 -0.00021 -0.00006 2.14554 A5 2.11393 0.00002 0.00025 -0.00021 0.00004 2.11397 A6 2.02365 -0.00002 -0.00040 0.00042 0.00001 2.02367 A7 1.88186 0.00005 0.00017 0.00009 0.00026 1.88212 A8 1.89891 -0.00007 0.00004 -0.00043 -0.00039 1.89852 A9 2.02167 0.00000 0.00008 0.00006 0.00015 2.02182 A10 1.85983 -0.00001 -0.00003 -0.00016 -0.00018 1.85964 A11 1.90176 -0.00003 0.00001 -0.00011 -0.00010 1.90166 A12 1.89335 0.00005 -0.00029 0.00052 0.00024 1.89359 A13 1.91053 0.00006 0.00019 -0.00002 0.00016 1.91069 A14 1.89625 0.00009 -0.00026 0.00092 0.00066 1.89691 A15 1.95479 -0.00014 -0.00031 0.00005 -0.00026 1.95453 A16 1.86919 -0.00004 -0.00012 -0.00004 -0.00016 1.86904 A17 1.92438 0.00002 0.00022 -0.00030 -0.00007 1.92430 A18 1.90650 0.00001 0.00029 -0.00060 -0.00031 1.90619 A19 2.02240 0.00003 -0.00024 0.00048 0.00024 2.02264 A20 2.17013 -0.00006 0.00023 -0.00056 -0.00033 2.16980 A21 2.09054 0.00003 -0.00002 0.00009 0.00008 2.09062 A22 2.12885 0.00000 0.00014 -0.00016 -0.00002 2.12883 A23 2.12499 0.00002 0.00023 -0.00018 0.00004 2.12504 A24 2.02934 -0.00002 -0.00037 0.00035 -0.00002 2.02932 D1 3.13955 -0.00012 -0.00091 -0.00272 -0.00363 3.13592 D2 -0.00201 0.00003 -0.00048 0.00071 0.00023 -0.00178 D3 0.02459 -0.00004 0.00086 -0.00153 -0.00067 0.02393 D4 -3.11697 0.00011 0.00130 0.00189 0.00319 -3.11378 D5 -1.23071 0.00006 -0.00056 0.00689 0.00633 -1.22438 D6 0.77982 0.00004 -0.00048 0.00653 0.00605 0.78588 D7 2.91731 0.00006 -0.00076 0.00692 0.00616 2.92347 D8 1.88525 -0.00001 -0.00227 0.00575 0.00348 1.88873 D9 -2.38740 -0.00003 -0.00219 0.00540 0.00320 -2.38419 D10 -0.24991 -0.00001 -0.00248 0.00579 0.00331 -0.24660 D11 0.89773 0.00003 0.00329 -0.00129 0.00200 0.89973 D12 2.93344 0.00007 0.00310 -0.00083 0.00228 2.93572 D13 -1.24220 0.00005 0.00309 -0.00093 0.00216 -1.24004 D14 -1.22686 -0.00002 0.00300 -0.00136 0.00164 -1.22522 D15 0.80886 0.00002 0.00281 -0.00090 0.00191 0.81077 D16 2.91640 0.00001 0.00280 -0.00100 0.00180 2.91819 D17 3.03815 -0.00002 0.00318 -0.00140 0.00178 3.03993 D18 -1.20932 0.00002 0.00299 -0.00094 0.00205 -1.20727 D19 0.89822 0.00001 0.00298 -0.00104 0.00194 0.90016 D20 1.00332 -0.00002 -0.00031 0.00389 0.00358 1.00690 D21 -2.12135 0.00002 0.00115 0.00309 0.00424 -2.11711 D22 -1.12873 -0.00002 -0.00049 0.00409 0.00361 -1.12512 D23 2.02979 0.00002 0.00097 0.00329 0.00427 2.03406 D24 3.10490 0.00002 -0.00064 0.00467 0.00403 3.10893 D25 -0.01976 0.00005 0.00082 0.00387 0.00469 -0.01508 D26 -0.01289 0.00002 -0.00042 0.00049 0.00008 -0.01281 D27 3.13122 -0.00006 -0.00143 0.00056 -0.00087 3.13034 D28 -3.13693 0.00006 0.00110 -0.00034 0.00076 -3.13617 D29 0.00717 -0.00002 0.00008 -0.00027 -0.00019 0.00698 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012639 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-1.404878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608033 1.704609 -1.642344 2 1 0 -1.468014 1.546721 -2.270908 3 6 0 0.315708 2.554504 -2.039807 4 1 0 1.196943 2.768175 -1.466640 5 1 0 0.221399 3.081373 -2.970237 6 6 0 -0.632787 0.915986 -0.348192 7 1 0 -1.406472 1.342216 0.287083 8 1 0 -0.937832 -0.103003 -0.565678 9 6 0 0.696239 0.872352 0.439697 10 1 0 1.069220 1.882456 0.576366 11 1 0 0.501672 0.468182 1.427074 12 6 0 1.735264 0.020088 -0.250585 13 1 0 1.987063 0.308581 -1.254761 14 6 0 2.311622 -1.031928 0.291492 15 1 0 2.082583 -1.354622 1.290814 16 1 0 3.038778 -1.614907 -0.241132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076842 0.000000 3 C 1.316662 2.061723 0.000000 4 H 2.102376 3.039868 1.072730 0.000000 5 H 2.084883 2.387119 1.073399 1.819501 0.000000 6 C 1.515707 2.189125 2.538887 2.833627 3.506231 7 H 2.119320 2.566890 3.138465 3.447705 4.035438 8 H 2.129657 2.431150 3.287365 3.689535 4.155235 9 C 2.593968 3.533574 3.020328 2.734771 4.090587 10 H 2.787020 3.828478 2.804245 2.230401 3.838567 11 H 3.490203 4.326428 4.050504 3.761243 5.122857 12 C 3.204004 4.083296 3.411703 3.052960 4.365749 13 H 2.972144 3.808294 2.907559 2.592062 3.707938 14 C 4.444405 5.244137 4.720288 4.332934 5.650412 15 H 5.020132 5.806066 5.431036 5.038389 6.426400 16 H 5.126578 5.867457 5.294745 4.909749 6.118879 6 7 8 9 10 6 C 0.000000 7 H 1.088041 0.000000 8 H 1.085676 1.742264 0.000000 9 C 1.545633 2.159966 2.152275 0.000000 10 H 2.164647 2.550410 3.045418 1.085404 0.000000 11 H 2.153855 2.388416 2.523784 1.084491 1.745274 12 C 2.533737 3.450741 2.694416 1.510767 2.143800 13 H 2.838032 3.868044 3.033027 2.203465 2.583128 14 C 3.587911 4.411440 3.486631 2.501541 3.180935 15 H 3.900671 4.522601 3.759790 2.757855 3.466412 16 H 4.460636 5.365057 4.266686 3.483888 4.096219 11 12 13 14 15 11 H 0.000000 12 C 2.130041 0.000000 13 H 3.069869 1.074710 0.000000 14 C 2.610707 1.316348 2.072004 0.000000 15 H 2.416704 2.094366 3.042256 1.074818 0.000000 16 H 3.682265 2.091040 2.415234 1.073457 1.824532 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 1.798914 0.119508 -0.427493 2 1 0 2.485822 0.415968 -1.201998 3 6 0 2.037141 -0.993677 0.234069 4 1 0 1.402393 -1.351347 1.021417 5 1 0 2.894938 -1.599052 0.010707 6 6 0 0.656674 1.091041 -0.206625 7 1 0 1.067561 1.991242 0.245750 8 1 0 0.256389 1.385103 -1.172022 9 6 0 -0.506945 0.574760 0.669974 10 1 0 -0.111525 0.180664 1.600799 11 1 0 -1.147702 1.411741 0.924953 12 6 0 -1.324525 -0.479486 -0.038930 13 1 0 -0.784921 -1.348166 -0.369422 14 6 0 -2.614825 -0.380363 -0.279915 15 1 0 -3.187688 0.474567 0.030176 16 1 0 -3.153878 -1.151415 -0.796838 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3680236 1.9589726 1.7378492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2072540488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 0.000115 0.000011 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615575 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057544 -0.000038823 0.000053045 2 1 0.000024299 0.000006742 -0.000003929 3 6 -0.000068257 0.000058810 0.000038809 4 1 0.000016242 -0.000008313 -0.000022262 5 1 0.000040843 -0.000021719 -0.000011171 6 6 0.000027522 0.000000378 -0.000042919 7 1 -0.000029860 0.000016439 -0.000018527 8 1 0.000009671 -0.000002490 0.000008595 9 6 0.000069470 -0.000038760 -0.000031904 10 1 -0.000011394 0.000013558 0.000014802 11 1 -0.000008790 0.000002834 -0.000013568 12 6 0.000004120 0.000088495 0.000019740 13 1 -0.000016492 -0.000040246 0.000016067 14 6 0.000002763 0.000012052 -0.000004914 15 1 0.000002293 -0.000014594 -0.000008438 16 1 -0.000004886 -0.000034365 0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088495 RMS 0.000030798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048971 RMS 0.000019708 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.20D-06 DEPred=-1.40D-06 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.4676D+00 5.2793D-02 Trust test= 8.53D-01 RLast= 1.76D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00196 0.00606 0.01465 0.01804 Eigenvalues --- 0.02668 0.02677 0.02957 0.03839 0.04004 Eigenvalues --- 0.04607 0.05298 0.05405 0.08788 0.09744 Eigenvalues --- 0.12754 0.13719 0.14437 0.15989 0.16003 Eigenvalues --- 0.16030 0.16048 0.16395 0.20975 0.22363 Eigenvalues --- 0.22971 0.25873 0.27695 0.28891 0.33141 Eigenvalues --- 0.36925 0.37205 0.37215 0.37230 0.37232 Eigenvalues --- 0.37237 0.37268 0.37306 0.37460 0.38180 Eigenvalues --- 0.54201 0.64845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.31884886D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76246 0.15063 0.05733 0.01762 0.01196 Iteration 1 RMS(Cart)= 0.00167097 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03494 -0.00002 -0.00001 -0.00003 -0.00004 2.03489 R2 2.48813 0.00001 0.00005 -0.00010 -0.00006 2.48807 R3 2.86427 -0.00005 -0.00005 -0.00007 -0.00012 2.86415 R4 2.02717 0.00000 0.00003 -0.00003 0.00000 2.02717 R5 2.02843 0.00000 0.00001 -0.00003 -0.00002 2.02841 R6 2.05610 0.00002 0.00004 -0.00001 0.00004 2.05614 R7 2.05163 0.00000 -0.00003 0.00000 -0.00003 2.05160 R8 2.92082 0.00003 0.00019 -0.00010 0.00009 2.92091 R9 2.05112 0.00001 -0.00001 0.00001 0.00000 2.05112 R10 2.04939 -0.00001 0.00002 -0.00004 -0.00002 2.04937 R11 2.85494 -0.00003 -0.00009 -0.00007 -0.00016 2.85478 R12 2.03091 -0.00003 0.00000 -0.00007 -0.00007 2.03084 R13 2.48754 0.00003 0.00003 -0.00005 -0.00002 2.48752 R14 2.03111 0.00000 0.00002 -0.00003 -0.00001 2.03110 R15 2.02854 0.00001 0.00002 0.00001 0.00002 2.02856 A1 2.07000 -0.00001 -0.00001 -0.00006 -0.00008 2.06992 A2 1.99222 0.00002 0.00012 0.00009 0.00021 1.99242 A3 2.22063 -0.00001 -0.00010 -0.00002 -0.00013 2.22051 A4 2.14554 0.00000 0.00006 -0.00005 0.00000 2.14554 A5 2.11397 0.00002 0.00012 0.00001 0.00013 2.11410 A6 2.02367 -0.00003 -0.00017 0.00005 -0.00013 2.02354 A7 1.88212 -0.00005 0.00005 -0.00025 -0.00020 1.88192 A8 1.89852 0.00001 0.00016 -0.00012 0.00004 1.89856 A9 2.02182 0.00003 -0.00002 0.00010 0.00008 2.02190 A10 1.85964 0.00000 0.00000 0.00002 0.00002 1.85966 A11 1.90166 0.00003 0.00001 0.00016 0.00017 1.90183 A12 1.89359 -0.00003 -0.00020 0.00008 -0.00011 1.89348 A13 1.91069 0.00000 0.00002 0.00011 0.00013 1.91082 A14 1.89691 -0.00001 -0.00021 0.00010 -0.00011 1.89680 A15 1.95453 0.00000 -0.00007 -0.00008 -0.00015 1.95438 A16 1.86904 0.00000 -0.00004 0.00001 -0.00003 1.86901 A17 1.92430 0.00002 0.00013 0.00015 0.00028 1.92458 A18 1.90619 -0.00001 0.00017 -0.00029 -0.00013 1.90606 A19 2.02264 0.00002 -0.00008 0.00025 0.00017 2.02281 A20 2.16980 -0.00001 0.00010 -0.00023 -0.00013 2.16967 A21 2.09062 -0.00001 -0.00003 -0.00004 -0.00007 2.09055 A22 2.12883 0.00000 0.00006 -0.00007 0.00000 2.12882 A23 2.12504 0.00003 0.00009 0.00004 0.00014 2.12517 A24 2.02932 -0.00003 -0.00016 0.00003 -0.00013 2.02919 D1 3.13592 0.00002 0.00060 -0.00011 0.00049 3.13640 D2 -0.00178 -0.00003 -0.00020 -0.00046 -0.00067 -0.00245 D3 0.02393 0.00002 0.00044 -0.00016 0.00027 0.02420 D4 -3.11378 -0.00004 -0.00036 -0.00052 -0.00088 -3.11466 D5 -1.22438 0.00000 -0.00274 0.00139 -0.00135 -1.22573 D6 0.78588 -0.00001 -0.00263 0.00122 -0.00141 0.78447 D7 2.92347 -0.00002 -0.00278 0.00131 -0.00147 2.92200 D8 1.88873 0.00001 -0.00259 0.00144 -0.00115 1.88758 D9 -2.38419 -0.00001 -0.00248 0.00127 -0.00121 -2.38540 D10 -0.24660 -0.00001 -0.00263 0.00136 -0.00127 -0.24787 D11 0.89973 0.00000 0.00074 -0.00134 -0.00060 0.89913 D12 2.93572 -0.00001 0.00059 -0.00122 -0.00062 2.93509 D13 -1.24004 -0.00003 0.00061 -0.00156 -0.00095 -1.24099 D14 -1.22522 0.00001 0.00068 -0.00121 -0.00053 -1.22575 D15 0.81077 0.00000 0.00053 -0.00108 -0.00055 0.81022 D16 2.91819 -0.00002 0.00055 -0.00143 -0.00088 2.91732 D17 3.03993 0.00001 0.00079 -0.00136 -0.00058 3.03935 D18 -1.20727 0.00000 0.00063 -0.00124 -0.00060 -1.20787 D19 0.90016 -0.00002 0.00066 -0.00158 -0.00093 0.89923 D20 1.00690 0.00000 0.00077 0.00019 0.00097 1.00786 D21 -2.11711 0.00003 0.00109 0.00169 0.00278 -2.11433 D22 -1.12512 -0.00001 0.00071 -0.00001 0.00070 -1.12442 D23 2.03406 0.00001 0.00102 0.00150 0.00252 2.03658 D24 3.10893 -0.00002 0.00058 0.00007 0.00065 3.10958 D25 -0.01508 0.00001 0.00089 0.00157 0.00247 -0.01261 D26 -0.01281 -0.00001 -0.00036 -0.00030 -0.00066 -0.01346 D27 3.13034 -0.00003 -0.00033 -0.00124 -0.00158 3.12877 D28 -3.13617 0.00002 -0.00003 0.00126 0.00123 -3.13494 D29 0.00698 0.00000 0.00000 0.00031 0.00030 0.00729 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005001 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-2.141847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607963 1.704190 -1.642457 2 1 0 -1.467144 1.544615 -2.271651 3 6 0 0.314458 2.555700 -2.039431 4 1 0 1.195091 2.770821 -1.465878 5 1 0 0.220257 3.081787 -2.970304 6 6 0 -0.631892 0.915734 -0.348265 7 1 0 -1.405943 1.341514 0.286897 8 1 0 -0.936120 -0.103528 -0.565545 9 6 0 0.697284 0.873148 0.439521 10 1 0 1.069964 1.883445 0.575600 11 1 0 0.502887 0.469515 1.427137 12 6 0 1.736236 0.020517 -0.250239 13 1 0 1.988524 0.308598 -1.254375 14 6 0 2.310627 -1.032668 0.291633 15 1 0 2.080252 -1.355703 1.290533 16 1 0 3.036835 -1.616902 -0.240935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076820 0.000000 3 C 1.316631 2.061632 0.000000 4 H 2.102352 3.039793 1.072732 0.000000 5 H 2.084922 2.387119 1.073390 1.819423 0.000000 6 C 1.515642 2.189189 2.538722 2.833421 3.506143 7 H 2.119131 2.567326 3.137807 3.446813 4.035150 8 H 2.129618 2.430876 3.287520 3.689790 4.155275 9 C 2.594018 3.533563 3.020387 2.734871 4.090544 10 H 2.786996 3.828649 2.803766 2.229513 3.838159 11 H 3.490103 4.326418 4.050280 3.760944 5.122630 12 C 3.204417 4.082967 3.413182 3.055289 4.366728 13 H 2.973219 3.808442 2.910030 2.595538 3.709685 14 C 4.444014 5.242553 4.721751 4.335873 5.651426 15 H 5.019151 5.803879 5.431921 5.040785 6.426946 16 H 5.126253 5.865563 5.296842 4.913718 6.120478 6 7 8 9 10 6 C 0.000000 7 H 1.088060 0.000000 8 H 1.085662 1.742280 0.000000 9 C 1.545681 2.160145 2.152223 0.000000 10 H 2.164787 2.550912 3.045430 1.085406 0.000000 11 H 2.153808 2.388339 2.523867 1.084480 1.745247 12 C 2.533585 3.450629 2.693750 1.510684 2.143928 13 H 2.838350 3.868442 3.032800 2.203474 2.583158 14 C 3.586664 4.410176 3.484167 2.501375 3.181759 15 H 3.898822 4.520600 3.756523 2.757643 3.467548 16 H 4.459297 5.363685 4.263807 3.483800 4.097285 11 12 13 14 15 11 H 0.000000 12 C 2.129868 0.000000 13 H 3.069775 1.074676 0.000000 14 C 2.610334 1.316339 2.071927 0.000000 15 H 2.416228 2.094351 3.042181 1.074814 0.000000 16 H 3.681914 2.091121 2.415278 1.073470 1.824464 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 1.798534 0.120076 -0.428304 2 1 0 2.483948 0.416294 -1.204194 3 6 0 2.038733 -0.992292 0.233859 4 1 0 1.405346 -1.349968 1.022301 5 1 0 2.896257 -1.597597 0.009305 6 6 0 0.655744 1.090634 -0.206453 7 1 0 1.066480 1.991065 0.245649 8 1 0 0.254451 1.384505 -1.171473 9 6 0 -0.506915 0.573396 0.670940 10 1 0 -0.110628 0.178888 1.601224 11 1 0 -1.147666 1.410056 0.926935 12 6 0 -1.324856 -0.480335 -0.038137 13 1 0 -0.785691 -1.349042 -0.369163 14 6 0 -2.614796 -0.379824 -0.280418 15 1 0 -3.187059 0.475687 0.029164 16 1 0 -3.154108 -1.149818 -0.798675 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3717062 1.9582510 1.7379406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2070727975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 5 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 -0.000090 -0.000143 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615716 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025947 -0.000043644 0.000017057 2 1 0.000001828 -0.000001389 0.000003173 3 6 0.000026072 0.000020502 -0.000013555 4 1 0.000006567 0.000003028 -0.000007216 5 1 0.000004980 0.000010033 0.000001871 6 6 -0.000013016 0.000015662 -0.000016681 7 1 -0.000008693 -0.000003137 0.000006084 8 1 0.000003903 -0.000004284 0.000007651 9 6 0.000051278 0.000014653 0.000014142 10 1 -0.000014080 0.000002150 0.000008925 11 1 -0.000013297 0.000006160 -0.000001618 12 6 -0.000071704 -0.000008652 -0.000037423 13 1 0.000023184 0.000020331 0.000005683 14 6 -0.000004808 -0.000041633 -0.000008448 15 1 0.000019808 0.000007449 0.000009095 16 1 0.000013923 0.000002771 0.000011261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071704 RMS 0.000019969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053762 RMS 0.000012220 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.41D-07 DEPred=-2.14D-07 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.60D-03 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00183 0.00673 0.01650 0.01804 Eigenvalues --- 0.02653 0.02726 0.03626 0.03855 0.04129 Eigenvalues --- 0.04522 0.05300 0.05397 0.09122 0.09684 Eigenvalues --- 0.12755 0.13393 0.14398 0.15777 0.16003 Eigenvalues --- 0.16028 0.16037 0.16364 0.21100 0.22265 Eigenvalues --- 0.23051 0.25899 0.27629 0.28847 0.33171 Eigenvalues --- 0.36940 0.37178 0.37212 0.37227 0.37231 Eigenvalues --- 0.37242 0.37267 0.37290 0.37447 0.38199 Eigenvalues --- 0.54179 0.66535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.41739901D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67348 0.25790 0.03832 0.01746 0.01284 Iteration 1 RMS(Cart)= 0.00037413 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03489 0.00000 0.00000 -0.00002 -0.00001 2.03488 R2 2.48807 0.00005 0.00001 0.00005 0.00006 2.48813 R3 2.86415 -0.00001 0.00002 -0.00007 -0.00006 2.86409 R4 2.02717 0.00000 0.00000 0.00000 0.00001 2.02718 R5 2.02841 0.00000 0.00001 0.00000 0.00000 2.02842 R6 2.05614 0.00001 0.00000 0.00002 0.00003 2.05616 R7 2.05160 0.00000 0.00001 -0.00001 0.00000 2.05160 R8 2.92091 0.00000 0.00003 0.00001 0.00004 2.92095 R9 2.05112 0.00000 0.00000 0.00000 0.00001 2.05113 R10 2.04937 0.00000 0.00001 -0.00002 0.00000 2.04937 R11 2.85478 0.00001 0.00000 -0.00002 -0.00002 2.85476 R12 2.03084 0.00001 0.00002 -0.00002 0.00000 2.03084 R13 2.48752 0.00004 -0.00001 0.00006 0.00005 2.48757 R14 2.03110 0.00000 0.00001 0.00000 0.00000 2.03111 R15 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 A1 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06992 A2 1.99242 0.00000 -0.00002 0.00002 0.00000 1.99243 A3 2.22051 0.00000 0.00001 -0.00001 0.00000 2.22051 A4 2.14554 0.00001 0.00002 0.00002 0.00004 2.14558 A5 2.11410 0.00001 -0.00001 0.00007 0.00006 2.11416 A6 2.02354 -0.00001 -0.00001 -0.00009 -0.00010 2.02345 A7 1.88192 0.00001 0.00005 -0.00001 0.00004 1.88196 A8 1.89856 0.00001 0.00003 -0.00001 0.00002 1.89858 A9 2.02190 -0.00001 -0.00001 0.00002 0.00000 2.02190 A10 1.85966 0.00000 0.00001 -0.00004 -0.00003 1.85963 A11 1.90183 0.00000 -0.00006 0.00012 0.00006 1.90189 A12 1.89348 0.00000 -0.00001 -0.00008 -0.00010 1.89338 A13 1.91082 0.00000 -0.00003 0.00004 0.00001 1.91084 A14 1.89680 0.00000 -0.00003 -0.00010 -0.00012 1.89667 A15 1.95438 -0.00003 0.00001 -0.00010 -0.00009 1.95429 A16 1.86901 -0.00001 0.00001 -0.00004 -0.00003 1.86897 A17 1.92458 0.00002 -0.00005 0.00022 0.00017 1.92475 A18 1.90606 0.00002 0.00009 -0.00002 0.00007 1.90613 A19 2.02281 -0.00001 -0.00009 0.00007 -0.00001 2.02279 A20 2.16967 0.00001 0.00008 -0.00003 0.00005 2.16972 A21 2.09055 -0.00001 0.00002 -0.00004 -0.00003 2.09052 A22 2.12882 0.00000 0.00002 0.00000 0.00002 2.12885 A23 2.12517 0.00001 -0.00002 0.00009 0.00006 2.12524 A24 2.02919 -0.00001 0.00000 -0.00009 -0.00009 2.02910 D1 3.13640 0.00000 0.00000 0.00004 0.00004 3.13645 D2 -0.00245 0.00000 0.00021 -0.00029 -0.00008 -0.00253 D3 0.02420 0.00000 -0.00001 0.00025 0.00023 0.02443 D4 -3.11466 0.00001 0.00019 -0.00008 0.00011 -3.11455 D5 -1.22573 0.00000 -0.00022 0.00044 0.00022 -1.22551 D6 0.78447 0.00001 -0.00016 0.00038 0.00022 0.78468 D7 2.92200 0.00000 -0.00017 0.00028 0.00011 2.92211 D8 1.88758 0.00000 -0.00020 0.00024 0.00004 1.88762 D9 -2.38540 0.00001 -0.00015 0.00018 0.00003 -2.38537 D10 -0.24787 0.00000 -0.00016 0.00008 -0.00008 -0.24795 D11 0.89913 0.00001 0.00034 0.00021 0.00055 0.89967 D12 2.93509 0.00000 0.00032 0.00013 0.00044 2.93554 D13 -1.24099 0.00001 0.00042 -0.00003 0.00039 -1.24060 D14 -1.22575 0.00000 0.00033 0.00012 0.00044 -1.22531 D15 0.81022 0.00000 0.00030 0.00004 0.00034 0.81055 D16 2.91732 0.00000 0.00040 -0.00012 0.00028 2.91760 D17 3.03935 0.00001 0.00035 0.00015 0.00050 3.03985 D18 -1.20787 0.00000 0.00033 0.00006 0.00039 -1.20748 D19 0.89923 0.00000 0.00043 -0.00009 0.00034 0.89957 D20 1.00786 0.00001 -0.00049 0.00123 0.00073 1.00860 D21 -2.11433 -0.00001 -0.00105 0.00107 0.00002 -2.11430 D22 -1.12442 0.00002 -0.00042 0.00109 0.00067 -1.12375 D23 2.03658 0.00000 -0.00098 0.00094 -0.00004 2.03654 D24 3.10958 0.00000 -0.00046 0.00103 0.00057 3.11015 D25 -0.01261 -0.00002 -0.00102 0.00087 -0.00014 -0.01275 D26 -0.01346 -0.00001 0.00019 -0.00025 -0.00006 -0.01352 D27 3.12877 0.00002 0.00049 0.00010 0.00059 3.12936 D28 -3.13494 -0.00003 -0.00038 -0.00041 -0.00079 -3.13574 D29 0.00729 0.00000 -0.00008 -0.00006 -0.00014 0.00714 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.804245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3166 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.5156 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0727 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0854 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.598 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.1575 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.2256 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.9305 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.129 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.9404 -DE/DX = 0.0 ! ! A7 A(1,6,7) 107.8259 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.7795 -DE/DX = 0.0 ! ! A9 A(1,6,9) 115.8462 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5508 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9666 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4882 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4822 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6784 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9777 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0861 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2704 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2094 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.8982 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3128 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9726 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7635 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2638 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.7027 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.1405 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.3866 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -178.4567 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -70.2292 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 44.9467 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 167.4184 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 108.1506 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -136.6736 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -14.2019 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 51.5162 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 168.1684 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -71.1036 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -70.2303 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 46.4219 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.1499 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 174.1418 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -69.206 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 51.522 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 57.7463 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -121.1419 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.4244 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 116.6874 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.1658 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.7224 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7714 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2651 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6191 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.4174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607963 1.704190 -1.642457 2 1 0 -1.467144 1.544615 -2.271651 3 6 0 0.314458 2.555700 -2.039431 4 1 0 1.195091 2.770821 -1.465878 5 1 0 0.220257 3.081787 -2.970304 6 6 0 -0.631892 0.915734 -0.348265 7 1 0 -1.405943 1.341514 0.286897 8 1 0 -0.936120 -0.103528 -0.565545 9 6 0 0.697284 0.873148 0.439521 10 1 0 1.069964 1.883445 0.575600 11 1 0 0.502887 0.469515 1.427137 12 6 0 1.736236 0.020517 -0.250239 13 1 0 1.988524 0.308598 -1.254375 14 6 0 2.310627 -1.032668 0.291633 15 1 0 2.080252 -1.355703 1.290533 16 1 0 3.036835 -1.616902 -0.240935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076820 0.000000 3 C 1.316631 2.061632 0.000000 4 H 2.102352 3.039793 1.072732 0.000000 5 H 2.084922 2.387119 1.073390 1.819423 0.000000 6 C 1.515642 2.189189 2.538722 2.833421 3.506143 7 H 2.119131 2.567326 3.137807 3.446813 4.035150 8 H 2.129618 2.430876 3.287520 3.689790 4.155275 9 C 2.594018 3.533563 3.020387 2.734871 4.090544 10 H 2.786996 3.828649 2.803766 2.229513 3.838159 11 H 3.490103 4.326418 4.050280 3.760944 5.122630 12 C 3.204417 4.082967 3.413182 3.055289 4.366728 13 H 2.973219 3.808442 2.910030 2.595538 3.709685 14 C 4.444014 5.242553 4.721751 4.335873 5.651426 15 H 5.019151 5.803879 5.431921 5.040785 6.426946 16 H 5.126253 5.865563 5.296842 4.913718 6.120478 6 7 8 9 10 6 C 0.000000 7 H 1.088060 0.000000 8 H 1.085662 1.742280 0.000000 9 C 1.545681 2.160145 2.152223 0.000000 10 H 2.164787 2.550912 3.045430 1.085406 0.000000 11 H 2.153808 2.388339 2.523867 1.084480 1.745247 12 C 2.533585 3.450629 2.693750 1.510684 2.143928 13 H 2.838350 3.868442 3.032800 2.203474 2.583158 14 C 3.586664 4.410176 3.484167 2.501375 3.181759 15 H 3.898822 4.520600 3.756523 2.757643 3.467548 16 H 4.459297 5.363685 4.263807 3.483800 4.097285 11 12 13 14 15 11 H 0.000000 12 C 2.129868 0.000000 13 H 3.069775 1.074676 0.000000 14 C 2.610334 1.316339 2.071927 0.000000 15 H 2.416228 2.094351 3.042181 1.074814 0.000000 16 H 3.681914 2.091121 2.415278 1.073470 1.824464 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 1.798534 0.120076 -0.428304 2 1 0 2.483948 0.416294 -1.204194 3 6 0 2.038733 -0.992292 0.233859 4 1 0 1.405346 -1.349968 1.022301 5 1 0 2.896257 -1.597597 0.009305 6 6 0 0.655744 1.090634 -0.206453 7 1 0 1.066480 1.991065 0.245649 8 1 0 0.254451 1.384505 -1.171473 9 6 0 -0.506915 0.573396 0.670940 10 1 0 -0.110628 0.178888 1.601224 11 1 0 -1.147666 1.410056 0.926935 12 6 0 -1.324856 -0.480335 -0.038137 13 1 0 -0.785691 -1.349042 -0.369163 14 6 0 -2.614796 -0.379824 -0.280418 15 1 0 -3.187059 0.475687 0.029164 16 1 0 -3.154108 -1.149818 -0.798675 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3717062 1.9582510 1.7379406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10017 -1.04828 -0.97540 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36536 -0.35641 Alpha virt. eigenvalues -- 0.18848 0.19533 0.27460 0.29110 0.30966 Alpha virt. eigenvalues -- 0.32085 0.33599 0.35589 0.37048 0.38342 Alpha virt. eigenvalues -- 0.38585 0.40855 0.41999 0.51304 0.51740 Alpha virt. eigenvalues -- 0.59880 0.62283 0.84389 0.91480 0.93318 Alpha virt. eigenvalues -- 0.96477 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07262 1.10383 1.11516 1.12185 1.13777 Alpha virt. eigenvalues -- 1.18131 1.20418 1.30082 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37845 1.39153 1.39464 1.40807 1.43768 Alpha virt. eigenvalues -- 1.45597 1.47219 1.59956 1.64424 1.66547 Alpha virt. eigenvalues -- 1.73583 1.75850 1.99739 2.06051 2.29492 Alpha virt. eigenvalues -- 2.54707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257854 0.403749 0.543301 -0.051216 -0.051117 0.264588 2 H 0.403749 0.460175 -0.045096 0.002263 -0.002687 -0.040840 3 C 0.543301 -0.045096 5.213222 0.398282 0.397774 -0.069933 4 H -0.051216 0.002263 0.398282 0.465356 -0.022109 -0.002593 5 H -0.051117 -0.002687 0.397774 -0.022109 0.463654 0.002439 6 C 0.264588 -0.040840 -0.069933 -0.002593 0.002439 5.452434 7 H -0.049787 0.000127 -0.000076 0.000066 -0.000059 0.384877 8 H -0.047591 -0.001426 0.001861 0.000039 -0.000046 0.381816 9 C -0.071680 0.002176 -0.004270 -0.000063 0.000041 0.254577 10 H -0.002218 0.000005 0.000828 0.001451 -0.000023 -0.046596 11 H 0.003141 -0.000028 -0.000040 0.000021 0.000000 -0.039832 12 C 0.001992 -0.000077 -0.000779 -0.000087 -0.000007 -0.092472 13 H 0.002486 -0.000002 0.001914 0.000120 0.000034 -0.001412 14 C 0.000150 0.000000 0.000082 0.000026 0.000000 0.000542 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000034 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000076 7 8 9 10 11 12 1 C -0.049787 -0.047591 -0.071680 -0.002218 0.003141 0.001992 2 H 0.000127 -0.001426 0.002176 0.000005 -0.000028 -0.000077 3 C -0.000076 0.001861 -0.004270 0.000828 -0.000040 -0.000779 4 H 0.000066 0.000039 -0.000063 0.001451 0.000021 -0.000087 5 H -0.000059 -0.000046 0.000041 -0.000023 0.000000 -0.000007 6 C 0.384877 0.381816 0.254577 -0.046596 -0.039832 -0.092472 7 H 0.502877 -0.026776 -0.039103 -0.000844 -0.002525 0.003913 8 H -0.026776 0.505594 -0.042939 0.003361 -0.000656 -0.001036 9 C -0.039103 -0.042939 5.435348 0.384665 0.396050 0.270655 10 H -0.000844 0.003361 0.384665 0.507685 -0.023895 -0.047961 11 H -0.002525 -0.000656 0.396050 -0.023895 0.491216 -0.051101 12 C 0.003913 -0.001036 0.270655 -0.047961 -0.051101 5.292496 13 H 0.000018 0.000056 -0.037760 -0.000477 0.002105 0.396222 14 C -0.000017 0.000799 -0.080325 0.000438 0.001764 0.543237 15 H -0.000002 0.000054 -0.001779 0.000082 0.002424 -0.054729 16 H 0.000001 -0.000012 0.002685 -0.000063 0.000067 -0.051682 13 14 15 16 1 C 0.002486 0.000150 -0.000001 0.000001 2 H -0.000002 0.000000 0.000000 0.000000 3 C 0.001914 0.000082 0.000000 0.000000 4 H 0.000120 0.000026 0.000000 0.000000 5 H 0.000034 0.000000 0.000000 0.000000 6 C -0.001412 0.000542 0.000034 -0.000076 7 H 0.000018 -0.000017 -0.000002 0.000001 8 H 0.000056 0.000799 0.000054 -0.000012 9 C -0.037760 -0.080325 -0.001779 0.002685 10 H -0.000477 0.000438 0.000082 -0.000063 11 H 0.002105 0.001764 0.002424 0.000067 12 C 0.396222 0.543237 -0.054729 -0.051682 13 H 0.440922 -0.039349 0.002184 -0.001927 14 C -0.039349 5.197656 0.399629 0.396618 15 H 0.002184 0.399629 0.472481 -0.021923 16 H -0.001927 0.396618 -0.021923 0.467612 Mulliken charges: 1 1 C -0.203653 2 H 0.221660 3 C -0.437069 4 H 0.208445 5 H 0.212105 6 C -0.447553 7 H 0.227309 8 H 0.226902 9 C -0.468277 10 H 0.223563 11 H 0.221287 12 C -0.208584 13 H 0.234869 14 C -0.421249 15 H 0.201547 16 H 0.208699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018006 3 C -0.016519 6 C 0.006658 9 C -0.023427 12 C 0.026285 14 C -0.011003 Electronic spatial extent (au): = 750.6490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2281 Y= 0.3786 Z= -0.0434 Tot= 0.4441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7202 YY= -37.6428 ZZ= -40.0108 XY= -0.8791 XZ= -0.6975 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0711 YY= 1.1485 ZZ= -1.2195 XY= -0.8791 XZ= -0.6975 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4441 YYY= 0.5187 ZZZ= 0.6868 XYY= 1.0257 XXY= -1.1159 XXZ= -6.7583 XZZ= 2.3348 YZZ= 0.7181 YYZ= 0.3003 XYZ= -4.2556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1855 YYYY= -195.4983 ZZZZ= -100.8904 XXXY= -13.6772 XXXZ= -6.6337 YYYX= -2.3382 YYYZ= 2.2326 ZZZX= -2.7086 ZZZY= -2.5328 XXYY= -146.2831 XXZZ= -145.7615 YYZZ= -49.1393 XXYZ= 6.1557 YYXZ= 3.9332 ZZXY= 1.4518 N-N= 2.192070727975D+02 E-N=-9.766021115503D+02 KE= 2.312733777458D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt rhf/3-21g geom=connectivity||Gauche 5 Opt||0,1|C,-0.60796275 74,1.7041902368,-1.6424568782|H,-1.4671437633,1.5446150393,-2.27165064 41|C,0.3144583274,2.5557000268,-2.0394311097|H,1.1950908036,2.77082148 8,-1.4658781778|H,0.220257127,3.0817870266,-2.9703043166|C,-0.63189225 21,0.9157341389,-0.3482645897|H,-1.4059430987,1.3415144936,0.286897398 6|H,-0.9361204394,-0.1035284249,-0.5655445808|C,0.6972844652,0.8731477 25,0.4395205462|H,1.0699636919,1.8834445228,0.5756001868|H,0.502887325 9,0.4695147161,1.4271371642|C,1.7362356156,0.0205171019,-0.2502393437| H,1.9885237752,0.308597716,-1.2543747066|C,2.3106265586,-1.0326677391, 0.291633015|H,2.0802522046,-1.355702716,1.2905331139|H,3.0368349658,-1 .6169024017,-0.2409348477||Version=EM64W-G09RevD.01|State=1-A|HF=-231. 6896157|RMSD=7.495e-009|RMSF=1.997e-005|Dipole=-0.1695464,0.0187784,0. 0378223|Quadrupole=0.0441389,-0.7458131,0.7016742,0.2586133,-0.3197268 ,-0.8824392|PG=C01 [X(C6H10)]||@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:36:44 2015.