Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3764. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.c hk Default route: MaxDisk=10GB -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.67523 1.55661 -0.76439 C -0.84317 1.58366 0.76949 H 2.61082 1.10015 -0.51699 H -1.79432 1.16666 0.51196 C -0.33106 2.84067 0.04199 H -0.65577 3.7142 0.56774 H -0.71983 2.85916 -0.95472 C 1.2079 2.81384 -0.0077 H 1.56372 3.68721 -0.51317 H 1.59666 2.79534 0.98901 C 0.90151 1.02837 -1.74362 H -0.03409 1.48483 -1.99102 H 1.22621 0.15484 -2.26937 C -0.08915 1.00563 1.73588 H 0.862 1.42262 1.99342 H -0.44497 0.13224 2.24135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.07 estimate D2E/DX2 ! ! R2 R(1,8) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.3552 estimate D2E/DX2 ! ! R7 R(5,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.07 estimate D2E/DX2 ! ! R9 R(5,8) 1.54 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,8) 120.0 estimate D2E/DX2 ! ! A2 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(8,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(4,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(2,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A13 A(1,8,5) 109.4712 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A15 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,8,9) 109.4712 estimate D2E/DX2 ! ! A17 A(5,8,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(2,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(2,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,8,5) -150.0 estimate D2E/DX2 ! ! D2 D(3,1,8,9) 90.0 estimate D2E/DX2 ! ! D3 D(3,1,8,10) -30.0 estimate D2E/DX2 ! ! D4 D(11,1,8,5) 30.0 estimate D2E/DX2 ! ! D5 D(11,1,8,9) -90.0 estimate D2E/DX2 ! ! D6 D(11,1,8,10) 150.0 estimate D2E/DX2 ! ! D7 D(3,1,11,12) -179.9999 estimate D2E/DX2 ! ! D8 D(3,1,11,13) 0.0001 estimate D2E/DX2 ! ! D9 D(8,1,11,12) 0.0001 estimate D2E/DX2 ! ! D10 D(8,1,11,13) -179.9999 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 90.0 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -30.0 estimate D2E/DX2 ! ! D13 D(4,2,5,8) -150.0 estimate D2E/DX2 ! ! D14 D(14,2,5,6) -90.0 estimate D2E/DX2 ! ! D15 D(14,2,5,7) 150.0 estimate D2E/DX2 ! ! D16 D(14,2,5,8) 30.0 estimate D2E/DX2 ! ! D17 D(4,2,14,15) -179.9999 estimate D2E/DX2 ! ! D18 D(4,2,14,16) 0.0002 estimate D2E/DX2 ! ! D19 D(5,2,14,15) 0.0001 estimate D2E/DX2 ! ! D20 D(5,2,14,16) -179.9998 estimate D2E/DX2 ! ! D21 D(2,5,8,1) 60.0 estimate D2E/DX2 ! ! D22 D(2,5,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(2,5,8,10) -60.0 estimate D2E/DX2 ! ! D24 D(6,5,8,1) -180.0 estimate D2E/DX2 ! ! D25 D(6,5,8,9) -60.0 estimate D2E/DX2 ! ! D26 D(6,5,8,10) 60.0 estimate D2E/DX2 ! ! D27 D(7,5,8,1) -60.0 estimate D2E/DX2 ! ! D28 D(7,5,8,9) 60.0 estimate D2E/DX2 ! ! D29 D(7,5,8,10) -180.0 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 1.675229 1.556607 -0.764389 2 6 0 -0.843172 1.583656 0.769493 3 1 0 2.610824 1.100148 -0.516990 4 1 0 -1.794324 1.166661 0.511955 5 6 0 -0.331064 2.840669 0.041987 6 1 0 -0.655766 3.714198 0.567740 7 1 0 -0.719827 2.859162 -0.954718 8 6 0 1.207900 2.813836 -0.007698 9 1 0 1.563716 3.687215 -0.513173 10 1 0 1.596663 2.795342 0.989007 11 6 0 0.901507 1.028371 -1.743617 12 1 0 -0.034087 1.484832 -1.991017 13 1 0 1.226208 0.154842 -2.269369 14 6 0 -0.089153 1.005626 1.735880 15 1 0 0.861998 1.422621 1.993418 16 1 0 -0.444967 0.132245 2.241352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.948875 0.000000 3 H 1.070000 3.717379 0.000000 4 H 3.717379 1.070000 4.524211 0.000000 5 C 2.514809 1.540000 3.463607 2.272510 0.000000 6 H 3.444314 2.148263 4.322095 2.790944 1.070000 7 H 2.732978 2.148263 3.791962 2.483995 1.070000 8 C 1.540000 2.514809 2.272510 3.463607 1.540000 9 H 2.148263 3.444314 2.790944 4.322095 2.148263 10 H 2.148263 2.732978 2.483995 3.791962 2.148263 11 C 1.355200 3.109335 2.105120 3.517703 2.827019 12 H 2.105120 2.878333 3.052261 3.076449 2.461625 13 H 2.105120 3.944429 2.425200 4.228848 3.870547 14 C 3.109335 1.355200 3.517703 2.105120 2.509019 15 H 2.878332 2.105120 3.076448 3.052261 2.691159 16 H 3.944429 2.105120 4.228847 2.425200 3.490808 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.148263 2.148263 0.000000 9 H 2.468846 2.468846 1.070000 0.000000 10 H 2.468846 3.024610 1.070000 1.747303 0.000000 11 C 3.870547 2.569607 2.509019 3.003658 3.327561 12 H 3.450187 1.852819 2.691159 3.096367 3.641062 13 H 4.925447 3.581719 3.490808 3.959267 4.210284 14 C 3.003658 3.327561 2.827019 3.870547 2.569607 15 H 3.096367 3.641061 2.461624 3.450187 1.852819 16 H 3.959268 4.210284 3.870546 4.925447 3.581719 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 3.617848 3.757982 4.300700 0.000000 15 H 3.757981 4.084430 4.462204 1.070000 0.000000 16 H 4.300699 4.462204 4.810399 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 1.348861 -0.244921 0.595434 2 6 0 -1.348861 -0.244920 -0.595434 3 1 0 1.680629 -0.681747 1.514135 4 1 0 -1.680629 -0.681746 -1.514136 5 6 0 -0.460015 1.012484 -0.617484 6 1 0 -1.077590 1.886136 -0.602163 7 1 0 0.135893 1.012484 -1.506187 8 6 0 0.460015 1.012484 0.617484 9 1 0 1.077590 1.886135 0.602164 10 1 0 -0.135893 1.012484 1.506187 11 6 0 1.710847 -0.798179 -0.587545 12 1 0 1.379080 -0.361351 -1.506247 13 1 0 2.328420 -1.671831 -0.602866 14 6 0 -1.710847 -0.798179 0.587545 15 1 0 -1.379079 -0.361353 1.506247 16 1 0 -2.328419 -1.671832 0.602865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1272280 2.7616265 2.5365757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2240647725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.40D-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=4724050. 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) = -231.667355673 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17357 -11.17334 -11.16564 -11.16549 -11.15318 Alpha occ. eigenvalues -- -11.15318 -1.10243 -1.02592 -0.96033 -0.88145 Alpha occ. eigenvalues -- -0.76172 -0.72465 -0.66826 -0.65072 -0.59801 Alpha occ. eigenvalues -- -0.56197 -0.54762 -0.54706 -0.49542 -0.46853 Alpha occ. eigenvalues -- -0.46690 -0.36728 -0.32771 Alpha virt. eigenvalues -- 0.16699 0.20568 0.27369 0.27737 0.31557 Alpha virt. eigenvalues -- 0.33670 0.35009 0.36448 0.37027 0.39349 Alpha virt. eigenvalues -- 0.40777 0.40885 0.43809 0.51063 0.52055 Alpha virt. eigenvalues -- 0.55663 0.62486 0.90677 0.90906 0.94134 Alpha virt. eigenvalues -- 0.95838 0.95922 1.01242 1.02434 1.06344 Alpha virt. eigenvalues -- 1.06494 1.09395 1.09748 1.16158 1.16297 Alpha virt. eigenvalues -- 1.18942 1.24016 1.29361 1.33370 1.33444 Alpha virt. eigenvalues -- 1.36865 1.39683 1.40425 1.42373 1.46016 Alpha virt. eigenvalues -- 1.46807 1.50382 1.55393 1.61721 1.71762 Alpha virt. eigenvalues -- 1.73466 1.84388 2.06814 2.09245 2.21589 Alpha virt. eigenvalues -- 2.56842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276890 -0.004910 0.403052 -0.000007 -0.083174 0.003755 2 C -0.004910 5.276890 -0.000007 0.403052 0.273016 -0.041276 3 H 0.403052 -0.000007 0.444933 0.000004 0.001999 -0.000024 4 H -0.000007 0.403052 0.000004 0.444933 -0.031726 0.000716 5 C -0.083174 0.273016 0.001999 -0.031726 5.449881 0.388478 6 H 0.003755 -0.041276 -0.000024 0.000716 0.388478 0.481838 7 H -0.002724 -0.047296 -0.000015 -0.001638 0.387900 -0.024847 8 C 0.273016 -0.083174 -0.031726 0.001999 0.262108 -0.040989 9 H -0.041276 0.003755 0.000716 -0.000024 -0.040989 -0.000100 10 H -0.047297 -0.002724 -0.001638 -0.000015 -0.041479 -0.002341 11 C 0.541964 -0.004831 -0.039422 -0.000075 -0.015967 0.000244 12 H -0.054041 -0.000327 0.001919 -0.000020 -0.003387 0.000152 13 H -0.048763 -0.000083 -0.001556 0.000003 0.000146 -0.000001 14 C -0.004831 0.541964 -0.000075 -0.039422 -0.086318 -0.000413 15 H -0.000327 -0.054041 -0.000020 0.001919 -0.002692 0.000226 16 H -0.000083 -0.048763 0.000003 -0.001556 0.002549 -0.000060 7 8 9 10 11 12 1 C -0.002724 0.273016 -0.041276 -0.047297 0.541964 -0.054041 2 C -0.047296 -0.083174 0.003755 -0.002724 -0.004831 -0.000327 3 H -0.000015 -0.031726 0.000716 -0.001638 -0.039422 0.001919 4 H -0.001638 0.001999 -0.000024 -0.000015 -0.000075 -0.000020 5 C 0.387900 0.262108 -0.040989 -0.041479 -0.015967 -0.003387 6 H -0.024847 -0.040989 -0.000100 -0.002341 0.000244 0.000152 7 H 0.508910 -0.041479 -0.002341 0.003295 -0.001971 0.001281 8 C -0.041479 5.449881 0.388478 0.387900 -0.086318 -0.002692 9 H -0.002341 0.388478 0.481838 -0.024847 -0.000413 0.000226 10 H 0.003295 0.387900 -0.024847 0.508910 0.002831 0.000038 11 C -0.001971 -0.086318 -0.000413 0.002831 5.227506 0.400766 12 H 0.001281 -0.002692 0.000226 0.000038 0.400766 0.469381 13 H 0.000019 0.002549 -0.000060 -0.000042 0.395432 -0.019138 14 C 0.002831 -0.015967 0.000244 -0.001971 -0.000983 0.000033 15 H 0.000038 -0.003387 0.000152 0.001281 0.000033 -0.000007 16 H -0.000042 0.000146 -0.000001 0.000019 -0.000002 0.000001 13 14 15 16 1 C -0.048763 -0.004831 -0.000327 -0.000083 2 C -0.000083 0.541964 -0.054041 -0.048763 3 H -0.001556 -0.000075 -0.000020 0.000003 4 H 0.000003 -0.039422 0.001919 -0.001556 5 C 0.000146 -0.086318 -0.002692 0.002549 6 H -0.000001 -0.000413 0.000226 -0.000060 7 H 0.000019 0.002831 0.000038 -0.000042 8 C 0.002549 -0.015967 -0.003387 0.000146 9 H -0.000060 0.000244 0.000152 -0.000001 10 H -0.000042 -0.001971 0.001281 0.000019 11 C 0.395432 -0.000983 0.000033 -0.000002 12 H -0.019138 0.000033 -0.000007 0.000001 13 H 0.461498 -0.000002 0.000001 -0.000001 14 C -0.000002 5.227506 0.400766 0.395432 15 H 0.000001 0.400766 0.469381 -0.019138 16 H -0.000001 0.395432 -0.019138 0.461498 Mulliken charges: 1 1 C -0.211245 2 C -0.211245 3 H 0.221854 4 H 0.221854 5 C -0.460345 6 H 0.234641 7 H 0.218079 8 C -0.460345 9 H 0.234641 10 H 0.218079 11 C -0.418795 12 H 0.205814 13 H 0.209997 14 C -0.418795 15 H 0.205814 16 H 0.209997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010609 2 C 0.010609 5 C -0.007625 8 C -0.007625 11 C -0.002984 14 C -0.002984 Electronic spatial extent (au): = 610.9453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3545 Z= 0.0000 Tot= 0.3545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6935 YY= -38.5562 ZZ= -36.1493 XY= 0.0000 XZ= 0.5186 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8939 YY= 0.2435 ZZ= 2.6504 XY= 0.0000 XZ= 0.5186 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6642 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.3973 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1904 YYZ= 0.0000 XYZ= -0.3991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.8190 YYYY= -212.0106 ZZZZ= -160.9353 XXXY= 0.0000 XXXZ= 4.1315 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9917 ZZZY= 0.0000 XXYY= -97.2058 XXZZ= -100.0461 YYZZ= -65.6368 XXYZ= 0.0000 YYXZ= -0.3816 ZZXY= 0.0000 N-N= 2.272240647725D+02 E-N=-9.926688497258D+02 KE= 2.311667261992D+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 -0.037573691 -0.004890171 -0.038917620 2 6 0.037359657 -0.007126627 0.038778155 3 1 0.002770070 0.001328484 0.002113180 4 1 -0.002720149 0.001474953 -0.002080633 5 6 0.001533097 -0.019602804 0.011010760 6 1 -0.005672589 0.009897047 0.002833793 7 1 -0.005897507 0.006508925 -0.003935685 8 6 -0.002225535 -0.019275003 -0.011462038 9 1 0.006022547 0.009751894 -0.002605713 10 1 0.006123887 0.006201742 0.004083227 11 6 0.040256797 0.016011391 0.034092587 12 1 0.001182619 -0.008088601 -0.005813949 13 1 -0.003097631 -0.001020089 -0.003832280 14 6 -0.039646997 0.018221256 -0.033695362 15 1 -0.001472302 -0.008174060 0.005625228 16 1 0.003057728 -0.001218337 0.003806349 ------------------------------------------------------------------- Cartesian Forces: Max 0.040256797 RMS 0.016916536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043451418 RMS 0.014619621 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=-5.05102340D-02 EMin= 2.36824100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.24656941 RMS(Int)= 0.01444147 Iteration 2 RMS(Cart)= 0.02798074 RMS(Int)= 0.00058802 Iteration 3 RMS(Cart)= 0.00042407 RMS(Int)= 0.00055297 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00055297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00234 0.00000 0.00417 0.00417 2.02618 R2 2.91018 0.00442 0.00000 0.00990 0.00990 2.92008 R3 2.56096 -0.04225 0.00000 -0.05390 -0.05390 2.50706 R4 2.02201 0.00234 0.00000 0.00417 0.00417 2.02618 R5 2.91018 0.00442 0.00000 0.00990 0.00990 2.92008 R6 2.56096 -0.04225 0.00000 -0.05390 -0.05390 2.50706 R7 2.02201 0.01119 0.00000 0.01992 0.01992 2.04193 R8 2.02201 0.00592 0.00000 0.01054 0.01054 2.03254 R9 2.91018 0.01417 0.00000 0.03176 0.03176 2.94194 R10 2.02201 0.01119 0.00000 0.01992 0.01992 2.04193 R11 2.02201 0.00592 0.00000 0.01054 0.01054 2.03255 R12 2.02201 -0.00314 0.00000 -0.00559 -0.00559 2.01642 R13 2.02201 0.00178 0.00000 0.00316 0.00316 2.02517 R14 2.02201 -0.00314 0.00000 -0.00559 -0.00559 2.01642 R15 2.02201 0.00178 0.00000 0.00316 0.00316 2.02517 A1 2.09440 -0.02198 0.00000 -0.06343 -0.06356 2.03083 A2 2.09440 -0.01625 0.00000 -0.04294 -0.04309 2.05131 A3 2.09440 0.03824 0.00000 0.10637 0.10623 2.20062 A4 2.09440 -0.02198 0.00000 -0.06343 -0.06356 2.03083 A5 2.09440 -0.01625 0.00000 -0.04294 -0.04309 2.05131 A6 2.09440 0.03824 0.00000 0.10637 0.10623 2.20062 A7 1.91063 -0.01497 0.00000 -0.04365 -0.04410 1.86653 A8 1.91063 -0.01032 0.00000 -0.01568 -0.01732 1.89331 A9 1.91063 0.04345 0.00000 0.13145 0.13077 2.04140 A10 1.91063 0.00232 0.00000 -0.02827 -0.02979 1.88085 A11 1.91063 -0.00971 0.00000 -0.02305 -0.02273 1.88790 A12 1.91063 -0.01076 0.00000 -0.02080 -0.02235 1.88828 A13 1.91063 0.04345 0.00000 0.13145 0.13077 2.04140 A14 1.91063 -0.01497 0.00000 -0.04365 -0.04410 1.86653 A15 1.91063 -0.01032 0.00000 -0.01568 -0.01732 1.89331 A16 1.91063 -0.00971 0.00000 -0.02305 -0.02273 1.88790 A17 1.91063 -0.01076 0.00000 -0.02080 -0.02235 1.88828 A18 1.91063 0.00232 0.00000 -0.02827 -0.02979 1.88085 A19 2.09440 0.00969 0.00000 0.03464 0.03463 2.12903 A20 2.09440 -0.00012 0.00000 -0.00043 -0.00043 2.09396 A21 2.09440 -0.00957 0.00000 -0.03421 -0.03421 2.06019 A22 2.09440 0.00969 0.00000 0.03464 0.03463 2.12903 A23 2.09440 -0.00012 0.00000 -0.00043 -0.00043 2.09396 A24 2.09440 -0.00957 0.00000 -0.03421 -0.03421 2.06019 D1 -2.61799 -0.00021 0.00000 0.00079 0.00019 -2.61781 D2 1.57080 -0.00576 0.00000 -0.02474 -0.02391 1.54688 D3 -0.52360 0.00690 0.00000 0.04621 0.04619 -0.47740 D4 0.52360 0.00248 0.00000 0.03309 0.03234 0.55594 D5 -1.57080 -0.00307 0.00000 0.00755 0.00825 -1.56255 D6 2.61799 0.00959 0.00000 0.07850 0.07835 2.69635 D7 -3.14159 0.00117 0.00000 0.01444 0.01453 -3.12706 D8 0.00000 0.00084 0.00000 0.01127 0.01137 0.01137 D9 0.00000 -0.00152 0.00000 -0.01786 -0.01796 -0.01796 D10 -3.14159 -0.00185 0.00000 -0.02102 -0.02112 3.12047 D11 1.57080 -0.00576 0.00000 -0.02474 -0.02391 1.54688 D12 -0.52360 0.00690 0.00000 0.04621 0.04619 -0.47740 D13 -2.61799 -0.00021 0.00000 0.00079 0.00019 -2.61781 D14 -1.57080 -0.00307 0.00000 0.00755 0.00825 -1.56255 D15 2.61799 0.00959 0.00000 0.07850 0.07835 2.69635 D16 0.52360 0.00248 0.00000 0.03309 0.03234 0.55594 D17 -3.14159 0.00117 0.00000 0.01444 0.01454 -3.12706 D18 0.00000 0.00084 0.00000 0.01127 0.01137 0.01137 D19 0.00000 -0.00152 0.00000 -0.01786 -0.01796 -0.01796 D20 -3.14159 -0.00185 0.00000 -0.02102 -0.02112 3.12047 D21 1.04720 0.00432 0.00000 0.03738 0.03745 1.08464 D22 3.14159 0.00665 0.00000 0.05030 0.05032 -3.09127 D23 -1.04720 -0.00305 0.00000 -0.01117 -0.01116 -1.05835 D24 3.14159 0.00665 0.00000 0.05030 0.05032 -3.09127 D25 -1.04720 0.00897 0.00000 0.06322 0.06319 -0.98401 D26 1.04720 -0.00072 0.00000 0.00175 0.00171 1.04891 D27 -1.04720 -0.00305 0.00000 -0.01117 -0.01116 -1.05835 D28 1.04720 -0.00072 0.00000 0.00175 0.00171 1.04891 D29 -3.14159 -0.01042 0.00000 -0.05973 -0.05976 3.08183 Item Value Threshold Converged? Maximum Force 0.043451 0.000450 NO RMS Force 0.014620 0.000300 NO Maximum Displacement 0.664762 0.001800 NO RMS Displacement 0.251457 0.001200 NO Predicted change in Energy=-2.689501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746970 1.614888 -0.958060 2 6 0 -0.912873 1.639943 0.964494 3 1 0 2.752399 1.306168 -0.749652 4 1 0 -1.928570 1.372137 0.749393 5 6 0 -0.327974 2.818838 0.154635 6 1 0 -0.557733 3.721672 0.702058 7 1 0 -0.838355 2.869437 -0.790783 8 6 0 1.204082 2.794749 -0.120821 9 1 0 1.466067 3.701290 -0.647240 10 1 0 1.715550 2.805192 0.825306 11 6 0 1.098336 0.979336 -1.925235 12 1 0 0.100161 1.237127 -2.200499 13 1 0 1.577985 0.182620 -2.457833 14 6 0 -0.287678 0.959428 1.916391 15 1 0 0.718929 1.175058 2.197151 16 1 0 -0.795610 0.168149 2.430556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.282013 0.000000 3 H 1.072207 4.060039 0.000000 4 H 4.060039 1.072207 4.915583 0.000000 5 C 2.644424 1.545241 3.548888 2.237987 0.000000 6 H 3.536409 2.128048 4.347309 2.720615 1.080542 7 H 2.878503 2.144343 3.916506 2.408863 1.075576 8 C 1.545241 2.644424 2.237987 3.548888 1.556808 9 H 2.128048 3.536409 2.720615 4.347309 2.154138 10 H 2.144343 2.878504 2.408863 3.916506 2.150808 11 C 1.326680 3.582163 2.055417 4.058335 3.121536 12 H 2.097221 3.347488 3.023919 3.582714 2.869105 13 H 2.080689 4.476660 2.357857 4.898692 4.172208 14 C 3.582163 1.326680 4.058335 2.055417 2.561799 15 H 3.347488 2.097221 3.582714 3.023919 2.823099 16 H 4.476660 2.080689 4.898692 2.357857 3.524862 6 7 8 9 10 6 H 0.000000 7 H 1.741731 0.000000 8 C 2.154138 2.150808 0.000000 9 H 2.432445 2.454168 1.080542 0.000000 10 H 2.454168 3.022962 1.075576 1.741731 0.000000 11 C 4.143143 2.934320 2.561799 3.029443 3.358598 12 H 3.876935 2.352137 2.823099 3.217205 3.771446 13 H 5.202989 3.979541 3.524862 3.958764 4.204261 14 C 3.029443 3.358598 3.121536 4.143143 2.934320 15 H 3.217205 3.771446 2.869105 3.876935 2.352137 16 H 3.958764 4.204261 4.172208 5.202989 3.979541 11 12 13 14 15 11 C 0.000000 12 H 1.067043 0.000000 13 H 1.071672 1.833623 0.000000 14 C 4.084057 4.144433 4.818503 0.000000 15 H 4.144432 4.441402 4.836506 1.067042 0.000000 16 H 4.818503 4.836506 5.434198 1.071672 1.833622 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 1.555436 -0.185277 0.522991 2 6 0 -1.555436 -0.185277 -0.522991 3 1 0 1.970885 -0.473606 1.468453 4 1 0 -1.970885 -0.473605 -1.468453 5 6 0 -0.557538 0.994367 -0.543198 6 1 0 -1.137314 1.899259 -0.430945 7 1 0 -0.085290 1.024895 -1.509073 8 6 0 0.557538 0.994367 0.543198 9 1 0 1.137314 1.899259 0.430945 10 1 0 0.085290 1.024895 1.509073 11 6 0 1.965610 -0.843460 -0.553407 12 1 0 1.608815 -0.606695 -1.530761 13 1 0 2.678552 -1.637636 -0.456055 14 6 0 -1.965610 -0.843459 0.553407 15 1 0 -1.608814 -0.606695 1.530761 16 1 0 -2.678552 -1.637636 0.456055 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4305026 2.2578481 2.0544074 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 219.7165190726 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= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 -0.007007 0.000000 Ang= 0.80 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=4723363. 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) = -231.682033234 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018294555 -0.000222712 -0.005369266 2 6 0.018272799 -0.000998455 0.005355115 3 1 0.002714700 0.002298110 0.003747754 4 1 -0.002629610 0.002479659 -0.003692293 5 6 0.001280568 -0.016180116 0.002077942 6 1 -0.000544560 0.005367333 -0.000849406 7 1 -0.005032724 0.001625983 -0.003863047 8 6 -0.001854990 -0.016071687 -0.002452317 9 1 0.000734965 0.005323386 0.000973505 10 1 0.005085829 0.001355679 0.003897656 11 6 0.011208644 0.009835322 0.014654282 12 1 -0.004533467 -0.001659587 -0.002076104 13 1 -0.002108219 -0.000857327 -0.002665463 14 6 -0.010845259 0.010565501 -0.014417547 15 1 0.004470636 -0.001867649 0.002035185 16 1 0.002075242 -0.000993442 0.002644005 ------------------------------------------------------------------- Cartesian Forces: Max 0.018294555 RMS 0.007093887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015534078 RMS 0.004828979 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= -1.47D-02 DEPred=-2.69D-02 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0656D+00 Trust test= 5.46D-01 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01228 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03543 Eigenvalues --- 0.03561 0.05234 0.05549 0.09872 0.09896 Eigenvalues --- 0.13198 0.13207 0.15533 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16078 0.21679 0.22001 Eigenvalues --- 0.22080 0.26111 0.28459 0.28519 0.36409 Eigenvalues --- 0.36857 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44390 Eigenvalues --- 0.51522 0.53930 RFO step: Lambda=-5.04401687D-03 EMin= 2.36754774D-03 Quartic linear search produced a step of -0.10006. Iteration 1 RMS(Cart)= 0.07933448 RMS(Int)= 0.00177572 Iteration 2 RMS(Cart)= 0.00230105 RMS(Int)= 0.00009268 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00009264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00261 -0.00042 0.00741 0.00699 2.03317 R2 2.92008 -0.01553 -0.00099 -0.04543 -0.04642 2.87366 R3 2.50706 -0.01297 0.00539 -0.03697 -0.03157 2.47549 R4 2.02618 0.00261 -0.00042 0.00741 0.00699 2.03317 R5 2.92008 -0.01553 -0.00099 -0.04543 -0.04642 2.87366 R6 2.50706 -0.01297 0.00539 -0.03697 -0.03157 2.47549 R7 2.04193 0.00417 -0.00199 0.01557 0.01358 2.05550 R8 2.03254 0.00586 -0.00105 0.01695 0.01590 2.04844 R9 2.94194 -0.00883 -0.00318 -0.01859 -0.02177 2.92017 R10 2.04193 0.00417 -0.00199 0.01557 0.01358 2.05550 R11 2.03255 0.00586 -0.00105 0.01695 0.01590 2.04844 R12 2.01642 0.00438 0.00056 0.00886 0.00942 2.02583 R13 2.02517 0.00102 -0.00032 0.00332 0.00301 2.02817 R14 2.01642 0.00438 0.00056 0.00886 0.00942 2.02583 R15 2.02517 0.00102 -0.00032 0.00332 0.00301 2.02817 A1 2.03083 -0.00378 0.00636 -0.03866 -0.03229 1.99854 A2 2.05131 0.00530 0.00431 0.01615 0.02047 2.07178 A3 2.20062 -0.00152 -0.01063 0.02261 0.01199 2.21261 A4 2.03083 -0.00378 0.00636 -0.03866 -0.03229 1.99854 A5 2.05131 0.00530 0.00431 0.01615 0.02047 2.07178 A6 2.20062 -0.00152 -0.01063 0.02261 0.01199 2.21261 A7 1.86653 0.00528 0.00441 0.01075 0.01504 1.88157 A8 1.89331 0.00210 0.00173 0.00263 0.00463 1.89795 A9 2.04140 -0.01074 -0.01308 -0.00801 -0.02101 2.02039 A10 1.88085 -0.00277 0.00298 -0.01835 -0.01516 1.86569 A11 1.88790 0.00079 0.00227 -0.01302 -0.01074 1.87717 A12 1.88828 0.00560 0.00224 0.02404 0.02653 1.91481 A13 2.04140 -0.01074 -0.01308 -0.00801 -0.02101 2.02039 A14 1.86653 0.00528 0.00441 0.01075 0.01504 1.88157 A15 1.89331 0.00210 0.00173 0.00263 0.00463 1.89795 A16 1.88790 0.00079 0.00227 -0.01302 -0.01074 1.87717 A17 1.88828 0.00560 0.00224 0.02404 0.02653 1.91481 A18 1.88085 -0.00277 0.00298 -0.01835 -0.01516 1.86569 A19 2.12903 0.00126 -0.00347 0.01581 0.01229 2.14132 A20 2.09396 0.00273 0.00004 0.01481 0.01480 2.10876 A21 2.06019 -0.00399 0.00342 -0.03057 -0.02720 2.03299 A22 2.12903 0.00126 -0.00347 0.01581 0.01229 2.14132 A23 2.09396 0.00273 0.00004 0.01481 0.01480 2.10876 A24 2.06019 -0.00399 0.00342 -0.03057 -0.02720 2.03299 D1 -2.61781 -0.00158 -0.00002 -0.08360 -0.08365 -2.70146 D2 1.54688 0.00043 0.00239 -0.06966 -0.06733 1.47956 D3 -0.47740 -0.00014 -0.00462 -0.05515 -0.05982 -0.53722 D4 0.55594 -0.00164 -0.00324 -0.08798 -0.09115 0.46479 D5 -1.56255 0.00036 -0.00083 -0.07404 -0.07483 -1.63738 D6 2.69635 -0.00020 -0.00784 -0.05953 -0.06732 2.62902 D7 -3.12706 -0.00108 -0.00145 -0.03353 -0.03505 3.12108 D8 0.01137 -0.00037 -0.00114 -0.01376 -0.01497 -0.00360 D9 -0.01796 -0.00116 0.00180 -0.03000 -0.02814 -0.04609 D10 3.12047 -0.00045 0.00211 -0.01024 -0.00805 3.11242 D11 1.54688 0.00043 0.00239 -0.06966 -0.06733 1.47956 D12 -0.47740 -0.00014 -0.00462 -0.05515 -0.05982 -0.53722 D13 -2.61781 -0.00158 -0.00002 -0.08360 -0.08365 -2.70146 D14 -1.56255 0.00036 -0.00083 -0.07404 -0.07483 -1.63738 D15 2.69635 -0.00020 -0.00784 -0.05953 -0.06732 2.62902 D16 0.55594 -0.00164 -0.00324 -0.08798 -0.09115 0.46479 D17 -3.12706 -0.00108 -0.00145 -0.03353 -0.03505 3.12108 D18 0.01137 -0.00037 -0.00114 -0.01376 -0.01497 -0.00360 D19 -0.01796 -0.00116 0.00180 -0.03000 -0.02814 -0.04609 D20 3.12047 -0.00045 0.00211 -0.01024 -0.00806 3.11242 D21 1.08464 -0.00016 -0.00375 0.02957 0.02564 1.11028 D22 -3.09127 0.00006 -0.00503 0.02797 0.02293 -3.06835 D23 -1.05835 0.00018 0.00112 0.01218 0.01321 -1.04515 D24 -3.09127 0.00006 -0.00503 0.02797 0.02293 -3.06835 D25 -0.98401 0.00027 -0.00632 0.02637 0.02021 -0.96379 D26 1.04891 0.00040 -0.00017 0.01058 0.01050 1.05941 D27 -1.05835 0.00018 0.00112 0.01218 0.01321 -1.04515 D28 1.04891 0.00040 -0.00017 0.01058 0.01050 1.05941 D29 3.08183 0.00053 0.00598 -0.00521 0.00078 3.08261 Item Value Threshold Converged? Maximum Force 0.015534 0.000450 NO RMS Force 0.004829 0.000300 NO Maximum Displacement 0.267045 0.001800 NO RMS Displacement 0.078995 0.001200 NO Predicted change in Energy=-2.799386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727076 1.635678 -0.924288 2 6 0 -0.892237 1.660790 0.931205 3 1 0 2.754791 1.380787 -0.733480 4 1 0 -1.928297 1.447149 0.734958 5 6 0 -0.325740 2.824121 0.132332 6 1 0 -0.562055 3.741299 0.667204 7 1 0 -0.838740 2.874425 -0.821258 8 6 0 1.202028 2.799589 -0.098400 9 1 0 1.471070 3.719937 -0.611942 10 1 0 1.716099 2.809453 0.855888 11 6 0 1.069270 0.959028 -1.832837 12 1 0 0.038807 1.146652 -2.061272 13 1 0 1.544386 0.167507 -2.380241 14 6 0 -0.259315 0.940247 1.823535 15 1 0 0.777080 1.085711 2.055836 16 1 0 -0.762538 0.153655 2.352620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.210029 0.000000 3 H 1.075907 4.018755 0.000000 4 H 4.018755 1.075907 4.908363 0.000000 5 C 2.596708 1.520676 3.510344 2.197135 0.000000 6 H 3.493796 2.123025 4.305276 2.671017 1.087726 7 H 2.851055 2.132345 3.892573 2.376144 1.083989 8 C 1.520676 2.596708 2.197135 3.510344 1.545287 9 H 2.123025 3.493796 2.671017 4.305276 2.141251 10 H 2.132345 2.851055 2.376144 3.892573 2.166300 11 C 1.309971 3.461200 2.056076 3.977090 3.047378 12 H 2.093354 3.175862 3.032230 3.432011 2.785443 13 H 2.075741 4.374094 2.376753 4.837508 4.107066 14 C 3.461200 1.309971 3.977090 2.056076 2.532501 15 H 3.175862 2.093354 3.432011 3.032230 2.817473 16 H 4.374094 2.075741 4.837508 2.376753 3.500267 6 7 8 9 10 6 H 0.000000 7 H 1.744576 0.000000 8 C 2.141251 2.166300 0.000000 9 H 2.402138 2.468588 1.087726 0.000000 10 H 2.468588 3.056835 1.083989 1.744576 0.000000 11 C 4.080742 2.886613 2.532501 3.045430 3.327417 12 H 3.812848 2.300635 2.817473 3.282337 3.753404 13 H 5.147427 3.929010 3.500267 3.968881 4.181136 14 C 3.045430 3.327417 3.047378 4.080742 2.886613 15 H 3.282336 3.753404 2.785443 3.812848 2.300635 16 H 3.968881 4.181136 4.107066 5.147427 3.929010 11 12 13 14 15 11 C 0.000000 12 H 1.072026 0.000000 13 H 1.073263 1.824071 0.000000 14 C 3.890315 3.901692 4.639202 0.000000 15 H 3.901692 4.183221 4.594632 1.072026 0.000000 16 H 4.639203 4.594632 5.265175 1.073263 1.824071 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 1.527925 -0.165788 0.491442 2 6 0 -1.527925 -0.165788 -0.491442 3 1 0 1.992108 -0.400107 1.433358 4 1 0 -1.992108 -0.400107 -1.433358 5 6 0 -0.550549 0.998096 -0.542101 6 1 0 -1.121538 1.917066 -0.429790 7 1 0 -0.095384 1.028187 -1.525438 8 6 0 0.550549 0.998096 0.542101 9 1 0 1.121538 1.917066 0.429790 10 1 0 0.095384 1.028187 1.525438 11 6 0 1.861204 -0.864542 -0.565295 12 1 0 1.425572 -0.697961 -1.530549 13 1 0 2.585292 -1.653778 -0.496770 14 6 0 -1.861204 -0.864542 0.565295 15 1 0 -1.425572 -0.697961 1.530549 16 1 0 -2.585293 -1.653778 0.496770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3876730 2.4122554 2.1650692 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 222.6172271206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 -0.009380 0.000000 Ang= 1.07 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=4723619. 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) = -231.684940504 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.002492203 0.004684073 0.006366715 2 6 -0.002321220 0.004916320 -0.006255271 3 1 0.000908796 0.000833757 -0.000692324 4 1 -0.000878818 0.000849291 0.000711858 5 6 0.001602609 -0.002726850 0.001588562 6 1 -0.001461361 0.000615878 -0.001736379 7 1 0.000603702 0.000867658 -0.000068274 8 6 -0.001698022 -0.002630456 -0.001650757 9 1 0.001481644 0.000522997 0.001749600 10 1 -0.000572453 0.000886783 0.000088639 11 6 -0.002787308 -0.003715234 -0.003459325 12 1 -0.000563019 -0.000304053 -0.000693936 13 1 -0.000994944 -0.000257600 -0.000795353 14 6 0.002651818 -0.003891363 0.003371061 15 1 0.000551555 -0.000339939 0.000686448 16 1 0.000984818 -0.000311262 0.000788735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366715 RMS 0.002291154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007823345 RMS 0.001548919 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= -2.91D-03 DEPred=-2.80D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4853D-01 9.0626D-01 Trust test= 1.04D+00 RLast= 3.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00239 0.01259 0.01279 Eigenvalues --- 0.02681 0.02681 0.02682 0.02727 0.03613 Eigenvalues --- 0.03679 0.05241 0.05481 0.09717 0.09748 Eigenvalues --- 0.13106 0.13436 0.15051 0.15997 0.16000 Eigenvalues --- 0.16000 0.16073 0.16226 0.21973 0.22001 Eigenvalues --- 0.22020 0.26516 0.28519 0.28534 0.36022 Eigenvalues --- 0.36822 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37313 0.39289 Eigenvalues --- 0.53930 0.66510 RFO step: Lambda=-1.36941193D-03 EMin= 2.13031930D-03 Quartic linear search produced a step of 0.08502. Iteration 1 RMS(Cart)= 0.08105858 RMS(Int)= 0.00362529 Iteration 2 RMS(Cart)= 0.00479999 RMS(Int)= 0.00003631 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00003574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00055 0.00059 0.00233 0.00292 2.03609 R2 2.87366 -0.00167 -0.00395 -0.00820 -0.01215 2.86152 R3 2.47549 0.00782 -0.00268 0.00783 0.00515 2.48063 R4 2.03317 0.00055 0.00059 0.00233 0.00292 2.03609 R5 2.87366 -0.00167 -0.00395 -0.00820 -0.01215 2.86152 R6 2.47549 0.00782 -0.00268 0.00783 0.00515 2.48063 R7 2.05550 -0.00002 0.00115 0.00263 0.00378 2.05929 R8 2.04844 -0.00019 0.00135 0.00152 0.00287 2.05131 R9 2.92017 -0.00185 -0.00185 -0.00520 -0.00705 2.91312 R10 2.05550 -0.00002 0.00115 0.00263 0.00378 2.05929 R11 2.04844 -0.00019 0.00135 0.00152 0.00287 2.05131 R12 2.02583 0.00064 0.00080 0.00188 0.00269 2.02852 R13 2.02817 0.00016 0.00026 0.00090 0.00116 2.02933 R14 2.02583 0.00064 0.00080 0.00188 0.00269 2.02852 R15 2.02817 0.00016 0.00026 0.00090 0.00116 2.02933 A1 1.99854 0.00038 -0.00275 -0.00675 -0.00958 1.98896 A2 2.07178 0.00076 0.00174 0.00108 0.00272 2.07451 A3 2.21261 -0.00115 0.00102 0.00513 0.00606 2.21867 A4 1.99854 0.00038 -0.00275 -0.00675 -0.00958 1.98896 A5 2.07178 0.00076 0.00174 0.00108 0.00272 2.07451 A6 2.21261 -0.00115 0.00102 0.00513 0.00606 2.21867 A7 1.88157 0.00047 0.00128 0.00137 0.00262 1.88420 A8 1.89795 0.00123 0.00039 0.00848 0.00886 1.90681 A9 2.02039 -0.00158 -0.00179 0.00619 0.00436 2.02475 A10 1.86569 -0.00104 -0.00129 -0.01956 -0.02084 1.84485 A11 1.87717 0.00093 -0.00091 0.00300 0.00207 1.87924 A12 1.91481 -0.00001 0.00226 -0.00187 0.00034 1.91515 A13 2.02039 -0.00158 -0.00179 0.00619 0.00436 2.02475 A14 1.88157 0.00047 0.00128 0.00137 0.00262 1.88420 A15 1.89795 0.00123 0.00039 0.00848 0.00886 1.90681 A16 1.87717 0.00093 -0.00091 0.00300 0.00207 1.87924 A17 1.91481 -0.00001 0.00226 -0.00187 0.00034 1.91515 A18 1.86569 -0.00104 -0.00129 -0.01956 -0.02084 1.84485 A19 2.14132 0.00006 0.00104 0.00450 0.00553 2.14685 A20 2.10876 0.00128 0.00126 0.00898 0.01023 2.11899 A21 2.03299 -0.00133 -0.00231 -0.01338 -0.01570 2.01729 A22 2.14132 0.00006 0.00104 0.00450 0.00553 2.14685 A23 2.10876 0.00128 0.00126 0.00898 0.01023 2.11899 A24 2.03299 -0.00133 -0.00231 -0.01338 -0.01570 2.01729 D1 -2.70146 -0.00047 -0.00711 -0.14395 -0.15105 -2.85251 D2 1.47956 -0.00098 -0.00572 -0.15290 -0.15860 1.32095 D3 -0.53722 -0.00064 -0.00509 -0.13502 -0.14005 -0.67727 D4 0.46479 -0.00021 -0.00775 -0.11767 -0.12547 0.33932 D5 -1.63738 -0.00072 -0.00636 -0.12663 -0.13302 -1.77041 D6 2.62902 -0.00038 -0.00572 -0.10874 -0.11447 2.51455 D7 3.12108 0.00025 -0.00298 0.01601 0.01307 3.13415 D8 -0.00360 0.00004 -0.00127 0.00895 0.00771 0.00412 D9 -0.04609 -0.00002 -0.00239 -0.01134 -0.01377 -0.05987 D10 3.11242 -0.00023 -0.00068 -0.01840 -0.01913 3.09329 D11 1.47956 -0.00098 -0.00572 -0.15290 -0.15860 1.32095 D12 -0.53722 -0.00064 -0.00509 -0.13502 -0.14005 -0.67727 D13 -2.70146 -0.00047 -0.00711 -0.14395 -0.15105 -2.85251 D14 -1.63738 -0.00072 -0.00636 -0.12663 -0.13302 -1.77041 D15 2.62902 -0.00038 -0.00572 -0.10874 -0.11447 2.51455 D16 0.46479 -0.00021 -0.00775 -0.11767 -0.12547 0.33932 D17 3.12108 0.00025 -0.00298 0.01601 0.01307 3.13415 D18 -0.00360 0.00004 -0.00127 0.00895 0.00771 0.00412 D19 -0.04609 -0.00002 -0.00239 -0.01134 -0.01377 -0.05986 D20 3.11242 -0.00023 -0.00068 -0.01840 -0.01913 3.09329 D21 1.11028 0.00036 0.00218 0.07268 0.07484 1.18513 D22 -3.06835 0.00062 0.00195 0.08073 0.08267 -2.98568 D23 -1.04515 -0.00010 0.00112 0.05822 0.05933 -0.98581 D24 -3.06835 0.00062 0.00195 0.08073 0.08267 -2.98568 D25 -0.96379 0.00088 0.00172 0.08877 0.09050 -0.87329 D26 1.05941 0.00016 0.00089 0.06626 0.06716 1.12657 D27 -1.04515 -0.00010 0.00112 0.05822 0.05933 -0.98581 D28 1.05941 0.00016 0.00089 0.06626 0.06716 1.12657 D29 3.08261 -0.00057 0.00007 0.04375 0.04382 3.12643 Item Value Threshold Converged? Maximum Force 0.007823 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.233557 0.001800 NO RMS Displacement 0.081865 0.001200 NO Predicted change in Energy=-9.112818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744959 1.664192 -0.931724 2 6 0 -0.909096 1.689743 0.939308 3 1 0 2.804895 1.504380 -0.822630 4 1 0 -1.974006 1.570346 0.826973 5 6 0 -0.326442 2.818065 0.114472 6 1 0 -0.582303 3.758048 0.602810 7 1 0 -0.818891 2.845807 -0.852508 8 6 0 1.202507 2.793099 -0.080686 9 1 0 1.491875 3.734455 -0.547185 10 1 0 1.695231 2.780843 0.886473 11 6 0 1.078952 0.930826 -1.792989 12 1 0 0.021681 1.029233 -1.950414 13 1 0 1.567542 0.178196 -2.382934 14 6 0 -0.269979 0.913340 1.783047 15 1 0 0.790060 0.970362 1.942276 16 1 0 -0.785300 0.165096 2.355570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.247372 0.000000 3 H 1.077454 4.114914 0.000000 4 H 4.114914 1.077454 5.056030 0.000000 5 C 2.591650 1.514249 3.522670 2.186075 0.000000 6 H 3.486427 2.120828 4.310917 2.602523 1.089728 7 H 2.824148 2.134297 3.864213 2.404526 1.085507 8 C 1.514249 2.591650 2.186075 3.522670 1.541556 9 H 2.120828 3.486427 2.602523 4.310917 2.140990 10 H 2.134297 2.824148 2.404526 3.864213 2.164379 11 C 1.312695 3.463197 2.061417 4.073541 3.029060 12 H 2.100140 3.106946 3.040385 3.462578 2.754062 13 H 2.084628 4.410874 2.392563 4.978368 4.097941 14 C 3.463197 1.312695 4.073541 2.061417 2.532846 15 H 3.106946 2.100140 3.462578 3.040385 2.828684 16 H 4.410874 2.084628 4.978368 2.392563 3.503044 6 7 8 9 10 6 H 0.000000 7 H 1.733813 0.000000 8 C 2.140990 2.164379 0.000000 9 H 2.371763 2.494505 1.089728 0.000000 10 H 2.494505 3.057627 1.085507 1.733813 0.000000 11 C 4.061133 2.855427 2.532846 3.095620 3.313892 12 H 3.785522 2.282958 2.828684 3.383599 3.730528 13 H 5.133405 3.892739 3.503044 4.002834 4.180802 14 C 3.095620 3.313892 3.029060 4.061133 2.855427 15 H 3.383599 3.730528 2.754062 3.785522 2.282958 16 H 4.002834 4.180802 4.097941 5.133405 3.892739 11 12 13 14 15 11 C 0.000000 12 H 1.073447 0.000000 13 H 1.073876 1.816872 0.000000 14 C 3.822035 3.746629 4.612193 0.000000 15 H 3.746629 3.968237 4.465361 1.073447 0.000000 16 H 4.612193 4.465361 5.290507 1.073876 1.816872 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 1.556216 -0.135941 0.463192 2 6 0 -1.556216 -0.135940 -0.463192 3 1 0 2.126976 -0.275577 1.366321 4 1 0 -2.126976 -0.275576 -1.366321 5 6 0 -0.549892 0.992929 -0.540109 6 1 0 -1.093595 1.933811 -0.458655 7 1 0 -0.095354 1.000674 -1.525837 8 6 0 0.549892 0.992929 0.540109 9 1 0 1.093595 1.933811 0.458656 10 1 0 0.095354 1.000674 1.525837 11 6 0 1.821744 -0.890995 -0.577267 12 1 0 1.290709 -0.813263 -1.506916 13 1 0 2.588955 -1.641603 -0.542843 14 6 0 -1.821744 -0.890995 0.577267 15 1 0 -1.290709 -0.813264 1.506916 16 1 0 -2.588955 -1.641603 0.542843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3862187 2.4338556 2.1682804 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 222.8396659847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000000 -0.009482 0.000000 Ang= -1.09 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=4723653. 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) = -231.686066740 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.003664766 0.002959024 0.001228512 2 6 -0.003556579 0.003115330 -0.001158015 3 1 -0.000274734 -0.000222965 -0.000705819 4 1 0.000266330 -0.000248920 0.000700346 5 6 0.001670233 0.001615343 -0.000866525 6 1 -0.000593572 -0.001111579 -0.000248178 7 1 0.000875433 -0.000798199 0.000092920 8 6 -0.001612018 0.001653239 0.000904474 9 1 0.000553516 -0.001137470 0.000222069 10 1 -0.000903261 -0.000764151 -0.000111054 11 6 -0.003152899 -0.002997492 -0.002302902 12 1 0.000489239 0.000387399 0.000737843 13 1 0.000384851 0.000130826 0.000607363 14 6 0.003043224 -0.003160482 0.002231418 15 1 -0.000474832 0.000421591 -0.000728451 16 1 -0.000379699 0.000158506 -0.000604002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664766 RMS 0.001570928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003169619 RMS 0.000790420 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.13D-03 DEPred=-9.11D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.4270D+00 1.5814D+00 Trust test= 1.24D+00 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00298 0.01269 0.01556 Eigenvalues --- 0.02681 0.02682 0.02711 0.02766 0.03539 Eigenvalues --- 0.03620 0.05215 0.06248 0.09791 0.09883 Eigenvalues --- 0.13161 0.13419 0.15989 0.16000 0.16000 Eigenvalues --- 0.16056 0.16154 0.17707 0.21978 0.22003 Eigenvalues --- 0.22636 0.27018 0.28519 0.28755 0.35688 Eigenvalues --- 0.37201 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.37585 0.39429 Eigenvalues --- 0.53930 0.60916 RFO step: Lambda=-1.42173394D-03 EMin= 6.47312181D-04 Quartic linear search produced a step of 0.88178. Iteration 1 RMS(Cart)= 0.15226817 RMS(Int)= 0.03881946 Iteration 2 RMS(Cart)= 0.08005606 RMS(Int)= 0.00250614 Iteration 3 RMS(Cart)= 0.00360325 RMS(Int)= 0.00005951 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00005939 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03609 -0.00031 0.00258 0.00060 0.00318 2.03927 R2 2.86152 0.00045 -0.01071 -0.00346 -0.01417 2.84734 R3 2.48063 0.00317 0.00454 -0.00138 0.00316 2.48379 R4 2.03609 -0.00031 0.00258 0.00060 0.00318 2.03927 R5 2.86152 0.00045 -0.01071 -0.00346 -0.01417 2.84734 R6 2.48063 0.00317 0.00454 -0.00138 0.00316 2.48379 R7 2.05929 -0.00093 0.00334 0.00116 0.00450 2.06379 R8 2.05131 -0.00050 0.00253 0.00166 0.00419 2.05550 R9 2.91312 -0.00092 -0.00622 -0.00363 -0.00985 2.90327 R10 2.05929 -0.00093 0.00334 0.00116 0.00450 2.06379 R11 2.05131 -0.00050 0.00253 0.00166 0.00419 2.05550 R12 2.02852 -0.00055 0.00237 -0.00124 0.00112 2.02965 R13 2.02933 -0.00025 0.00102 -0.00001 0.00101 2.03035 R14 2.02852 -0.00055 0.00237 -0.00124 0.00112 2.02965 R15 2.02933 -0.00025 0.00102 -0.00001 0.00101 2.03035 A1 1.98896 0.00131 -0.00845 -0.00335 -0.01191 1.97705 A2 2.07451 0.00002 0.00240 -0.00348 -0.00119 2.07331 A3 2.21867 -0.00132 0.00534 0.00839 0.01362 2.23229 A4 1.98896 0.00131 -0.00845 -0.00335 -0.01191 1.97705 A5 2.07451 0.00002 0.00240 -0.00348 -0.00119 2.07331 A6 2.21867 -0.00132 0.00534 0.00839 0.01362 2.23229 A7 1.88420 -0.00028 0.00231 -0.00669 -0.00446 1.87974 A8 1.90681 0.00006 0.00781 -0.00267 0.00504 1.91185 A9 2.02475 -0.00030 0.00385 0.01259 0.01630 2.04105 A10 1.84485 0.00018 -0.01837 -0.00522 -0.02358 1.82127 A11 1.87924 0.00053 0.00183 0.00277 0.00454 1.88378 A12 1.91515 -0.00013 0.00030 -0.00238 -0.00224 1.91291 A13 2.02475 -0.00030 0.00385 0.01259 0.01630 2.04105 A14 1.88420 -0.00028 0.00231 -0.00669 -0.00446 1.87974 A15 1.90681 0.00006 0.00781 -0.00267 0.00504 1.91185 A16 1.87924 0.00053 0.00183 0.00277 0.00454 1.88378 A17 1.91515 -0.00013 0.00030 -0.00238 -0.00224 1.91291 A18 1.84485 0.00018 -0.01837 -0.00522 -0.02358 1.82127 A19 2.14685 -0.00062 0.00488 0.00167 0.00652 2.15336 A20 2.11899 -0.00033 0.00902 0.00020 0.00919 2.12819 A21 2.01729 0.00095 -0.01384 -0.00206 -0.01593 2.00136 A22 2.14685 -0.00062 0.00488 0.00167 0.00652 2.15336 A23 2.11899 -0.00033 0.00902 0.00020 0.00919 2.12819 A24 2.01729 0.00095 -0.01384 -0.00206 -0.01593 2.00136 D1 -2.85251 -0.00016 -0.13319 -0.14553 -0.27876 -3.13127 D2 1.32095 -0.00043 -0.13985 -0.15245 -0.29229 1.02866 D3 -0.67727 -0.00052 -0.12349 -0.14138 -0.26480 -0.94207 D4 0.33932 -0.00067 -0.11064 -0.18241 -0.29311 0.04621 D5 -1.77041 -0.00094 -0.11730 -0.18933 -0.30664 -2.07705 D6 2.51455 -0.00103 -0.10094 -0.17825 -0.27915 2.23541 D7 3.13415 -0.00044 0.01153 -0.03060 -0.01905 3.11509 D8 0.00412 -0.00004 0.00680 -0.01079 -0.00397 0.00014 D9 -0.05987 0.00012 -0.01214 0.00791 -0.00425 -0.06412 D10 3.09329 0.00052 -0.01687 0.02771 0.01083 3.10412 D11 1.32095 -0.00043 -0.13985 -0.15245 -0.29229 1.02866 D12 -0.67727 -0.00052 -0.12349 -0.14138 -0.26480 -0.94207 D13 -2.85251 -0.00016 -0.13319 -0.14553 -0.27876 -3.13127 D14 -1.77041 -0.00094 -0.11730 -0.18933 -0.30664 -2.07705 D15 2.51455 -0.00103 -0.10094 -0.17825 -0.27915 2.23541 D16 0.33932 -0.00067 -0.11064 -0.18241 -0.29311 0.04621 D17 3.13415 -0.00044 0.01153 -0.03060 -0.01905 3.11509 D18 0.00412 -0.00004 0.00680 -0.01079 -0.00397 0.00014 D19 -0.05986 0.00012 -0.01214 0.00791 -0.00425 -0.06412 D20 3.09329 0.00052 -0.01687 0.02771 0.01083 3.10412 D21 1.18513 -0.00015 0.06600 -0.02939 0.03656 1.22168 D22 -2.98568 -0.00031 0.07290 -0.02758 0.04532 -2.94036 D23 -0.98581 0.00011 0.05232 -0.03347 0.01883 -0.96699 D24 -2.98568 -0.00031 0.07290 -0.02758 0.04532 -2.94036 D25 -0.87329 -0.00047 0.07980 -0.02577 0.05407 -0.81922 D26 1.12657 -0.00005 0.05922 -0.03166 0.02759 1.15415 D27 -0.98581 0.00011 0.05232 -0.03347 0.01883 -0.96699 D28 1.12657 -0.00005 0.05922 -0.03166 0.02759 1.15415 D29 3.12643 0.00038 0.03864 -0.03754 0.00110 3.12753 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.774966 0.001800 NO RMS Displacement 0.227451 0.001200 NO Predicted change in Energy=-1.603685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766483 1.743909 -0.935338 2 6 0 -0.927770 1.770070 0.944780 3 1 0 2.842010 1.776373 -1.017304 4 1 0 -2.001493 1.838897 1.027921 5 6 0 -0.323489 2.869542 0.110333 6 1 0 -0.590343 3.822241 0.572779 7 1 0 -0.809170 2.896692 -0.862561 8 6 0 1.201387 2.844538 -0.075353 9 1 0 1.502184 3.797607 -0.515676 10 1 0 1.687324 2.831795 0.897709 11 6 0 1.109048 0.816380 -1.594905 12 1 0 0.042182 0.701732 -1.547803 13 1 0 1.611072 0.092916 -2.210482 14 6 0 -0.304049 0.804665 1.582373 15 1 0 0.758078 0.653229 1.532182 16 1 0 -0.831768 0.085445 2.181204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.285503 0.000000 3 H 1.079134 4.249830 0.000000 4 H 4.249830 1.079134 5.257983 0.000000 5 C 2.593928 1.506750 3.533691 2.172532 0.000000 6 H 3.485471 2.112734 4.300580 2.476319 1.092109 7 H 2.822799 2.133031 3.822326 2.472749 1.087725 8 C 1.506750 2.593928 2.172532 3.533691 1.536343 9 H 2.112734 3.485471 2.476319 4.300580 2.141559 10 H 2.133031 2.822799 2.472749 3.822326 2.159805 11 C 1.314367 3.392367 2.063581 4.195263 3.029105 12 H 2.105816 2.880126 3.045541 3.479096 2.753639 13 H 2.091871 4.383406 2.402688 5.156194 4.103457 14 C 3.392367 1.314367 4.195263 2.063581 2.535941 15 H 2.880125 2.105816 3.479096 3.045541 2.846662 16 H 4.383406 2.091871 5.156194 2.402688 3.506857 6 7 8 9 10 6 H 0.000000 7 H 1.721838 0.000000 8 C 2.141559 2.159805 0.000000 9 H 2.358815 2.504862 1.092109 0.000000 10 H 2.504862 3.055364 1.087725 1.721838 0.000000 11 C 4.077007 2.922942 2.535941 3.194841 3.257211 12 H 3.825510 2.451980 2.846662 3.575099 3.636507 13 H 5.147877 3.941526 3.506857 4.075409 4.143443 14 C 3.194841 3.257211 3.029105 4.077007 2.922942 15 H 3.575099 3.636507 2.753639 3.825510 2.451980 16 H 4.075409 4.143443 4.103457 5.147877 3.941526 11 12 13 14 15 11 C 0.000000 12 H 1.074042 0.000000 13 H 1.074413 1.808651 0.000000 14 C 3.477367 3.150948 4.308136 0.000000 15 H 3.150948 3.162462 3.879315 1.074042 0.000000 16 H 4.308136 3.879315 5.025379 1.074413 1.808651 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 1.607815 -0.060231 0.336990 2 6 0 -1.607816 -0.060231 -0.336990 3 1 0 2.404403 -0.009575 1.063222 4 1 0 -2.404404 -0.009575 -1.063221 5 6 0 -0.590131 1.040067 -0.491765 6 1 0 -1.113363 1.993167 -0.389134 7 1 0 -0.214502 1.047272 -1.512548 8 6 0 0.590131 1.040067 0.491765 9 1 0 1.113363 1.993167 0.389134 10 1 0 0.214502 1.047272 1.512548 11 6 0 1.641136 -1.006913 -0.574188 12 1 0 0.876182 -1.139985 -1.316281 13 1 0 2.436185 -1.728417 -0.615314 14 6 0 -1.641136 -1.006913 0.574188 15 1 0 -0.876182 -1.139985 1.316281 16 1 0 -2.436185 -1.728417 0.615314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2036530 2.6503095 2.1779171 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 223.9803154120 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= 7.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.000000 -0.034787 0.000000 Ang= 3.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723853. 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) = -231.686985021 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005214799 0.000065549 -0.002471569 2 6 -0.005210179 0.000193809 0.002474584 3 1 -0.001124180 -0.000787358 -0.000677849 4 1 0.001095154 -0.000842403 0.000658927 5 6 -0.000376074 0.006326056 -0.003491940 6 1 0.001392842 -0.002678844 0.001057669 7 1 0.001117543 -0.003043217 -0.000423602 8 6 0.000599630 0.006225916 0.003637642 9 1 -0.001486901 -0.002602287 -0.001118972 10 1 -0.001225364 -0.003010507 0.000353330 11 6 -0.004407770 -0.003956281 -0.001733181 12 1 0.000968452 0.002744169 0.001170186 13 1 0.002194285 0.001306540 0.000944002 14 6 0.004263398 -0.004149860 0.001639087 15 1 -0.000869651 0.002803325 -0.001105791 16 1 -0.002145984 0.001405391 -0.000912522 ------------------------------------------------------------------- Cartesian Forces: Max 0.006326056 RMS 0.002616168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725583 RMS 0.001406281 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.18D-04 DEPred=-1.60D-03 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 2.4000D+00 2.9966D+00 Trust test= 5.73D-01 RLast= 9.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00237 0.00539 0.01272 0.01611 Eigenvalues --- 0.02681 0.02683 0.02701 0.02857 0.03398 Eigenvalues --- 0.03554 0.05167 0.06325 0.09988 0.10047 Eigenvalues --- 0.13285 0.13495 0.15994 0.16000 0.16000 Eigenvalues --- 0.16060 0.16111 0.17747 0.21944 0.22002 Eigenvalues --- 0.22515 0.27480 0.28519 0.28533 0.35372 Eigenvalues --- 0.37146 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37434 0.39567 Eigenvalues --- 0.53930 0.59343 RFO step: Lambda=-1.13865674D-03 EMin= 1.20642657D-03 Quartic linear search produced a step of -0.18431. Iteration 1 RMS(Cart)= 0.07827899 RMS(Int)= 0.00139614 Iteration 2 RMS(Cart)= 0.00263077 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03927 -0.00109 -0.00059 -0.00177 -0.00236 2.03691 R2 2.84734 0.00311 0.00261 0.00543 0.00804 2.85538 R3 2.48379 0.00036 -0.00058 0.00305 0.00247 2.48626 R4 2.03927 -0.00109 -0.00059 -0.00177 -0.00236 2.03691 R5 2.84734 0.00311 0.00261 0.00543 0.00804 2.85538 R6 2.48379 0.00036 -0.00058 0.00305 0.00247 2.48626 R7 2.06379 -0.00223 -0.00083 -0.00421 -0.00504 2.05875 R8 2.05550 -0.00020 -0.00077 0.00001 -0.00076 2.05474 R9 2.90327 0.00072 0.00182 -0.00136 0.00045 2.90372 R10 2.06379 -0.00223 -0.00083 -0.00421 -0.00504 2.05875 R11 2.05550 -0.00020 -0.00077 0.00001 -0.00076 2.05474 R12 2.02965 -0.00120 -0.00021 -0.00277 -0.00298 2.02667 R13 2.03035 -0.00040 -0.00019 -0.00083 -0.00102 2.02933 R14 2.02965 -0.00120 -0.00021 -0.00277 -0.00298 2.02667 R15 2.03035 -0.00040 -0.00019 -0.00083 -0.00102 2.02933 A1 1.97705 0.00257 0.00220 0.00893 0.01112 1.98817 A2 2.07331 0.00039 0.00022 -0.00122 -0.00101 2.07231 A3 2.23229 -0.00295 -0.00251 -0.00733 -0.00985 2.22244 A4 1.97705 0.00257 0.00220 0.00893 0.01112 1.98817 A5 2.07331 0.00039 0.00022 -0.00122 -0.00101 2.07231 A6 2.23229 -0.00295 -0.00251 -0.00733 -0.00985 2.22244 A7 1.87974 -0.00112 0.00082 -0.01270 -0.01188 1.86786 A8 1.91185 0.00005 -0.00093 0.00075 -0.00017 1.91169 A9 2.04105 0.00029 -0.00300 0.00223 -0.00077 2.04028 A10 1.82127 0.00167 0.00435 0.01318 0.01754 1.83881 A11 1.88378 0.00003 -0.00084 0.00070 -0.00017 1.88361 A12 1.91291 -0.00074 0.00041 -0.00292 -0.00249 1.91042 A13 2.04105 0.00029 -0.00300 0.00223 -0.00077 2.04028 A14 1.87974 -0.00112 0.00082 -0.01270 -0.01188 1.86786 A15 1.91185 0.00005 -0.00093 0.00075 -0.00017 1.91169 A16 1.88378 0.00003 -0.00084 0.00070 -0.00017 1.88361 A17 1.91291 -0.00074 0.00041 -0.00292 -0.00249 1.91042 A18 1.82127 0.00167 0.00435 0.01318 0.01754 1.83881 A19 2.15336 -0.00198 -0.00120 -0.00807 -0.00927 2.14409 A20 2.12819 -0.00174 -0.00169 -0.00681 -0.00850 2.11969 A21 2.00136 0.00373 0.00294 0.01488 0.01782 2.01918 A22 2.15336 -0.00198 -0.00120 -0.00807 -0.00927 2.14409 A23 2.12819 -0.00174 -0.00169 -0.00681 -0.00850 2.11969 A24 2.00136 0.00373 0.00294 0.01488 0.01782 2.01918 D1 -3.13127 0.00014 0.05138 -0.07986 -0.02844 3.12347 D2 1.02866 0.00079 0.05387 -0.07224 -0.01838 1.01028 D3 -0.94207 -0.00060 0.04880 -0.08145 -0.03263 -0.97470 D4 0.04621 0.00011 0.05402 -0.09291 -0.03888 0.00733 D5 -2.07705 0.00076 0.05652 -0.08529 -0.02882 -2.10586 D6 2.23541 -0.00063 0.05145 -0.09450 -0.04307 2.19234 D7 3.11509 0.00053 0.00351 0.00018 0.00371 3.11880 D8 0.00014 0.00010 0.00073 0.00018 0.00094 0.00108 D9 -0.06412 0.00059 0.00078 0.01403 0.01480 -0.04932 D10 3.10412 0.00017 -0.00200 0.01404 0.01202 3.11614 D11 1.02866 0.00079 0.05387 -0.07224 -0.01838 1.01028 D12 -0.94207 -0.00060 0.04880 -0.08145 -0.03263 -0.97470 D13 -3.13127 0.00014 0.05138 -0.07986 -0.02844 3.12347 D14 -2.07705 0.00076 0.05652 -0.08529 -0.02882 -2.10586 D15 2.23541 -0.00063 0.05145 -0.09450 -0.04307 2.19234 D16 0.04621 0.00011 0.05402 -0.09291 -0.03888 0.00733 D17 3.11509 0.00053 0.00351 0.00018 0.00371 3.11880 D18 0.00014 0.00010 0.00073 0.00018 0.00094 0.00108 D19 -0.06412 0.00059 0.00078 0.01403 0.01480 -0.04932 D20 3.10412 0.00017 -0.00200 0.01404 0.01202 3.11614 D21 1.22168 0.00118 -0.00674 0.13664 0.12992 1.35160 D22 -2.94036 -0.00007 -0.00835 0.12201 0.11366 -2.82670 D23 -0.96699 0.00153 -0.00347 0.13640 0.13294 -0.83405 D24 -2.94036 -0.00007 -0.00835 0.12201 0.11366 -2.82670 D25 -0.81922 -0.00133 -0.00997 0.10738 0.09740 -0.72182 D26 1.15415 0.00028 -0.00508 0.12177 0.11668 1.27083 D27 -0.96699 0.00153 -0.00347 0.13640 0.13294 -0.83405 D28 1.15415 0.00028 -0.00508 0.12177 0.11668 1.27083 D29 3.12753 0.00188 -0.00020 0.13615 0.13596 -3.01970 Item Value Threshold Converged? Maximum Force 0.003726 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.206123 0.001800 NO RMS Displacement 0.078111 0.001200 NO Predicted change in Energy=-7.039794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783709 1.753656 -0.973619 2 6 0 -0.944654 1.779534 0.983283 3 1 0 2.857863 1.790406 -1.055351 4 1 0 -2.016852 1.852598 1.066290 5 6 0 -0.326382 2.830460 0.090855 6 1 0 -0.607688 3.800748 0.498646 7 1 0 -0.786094 2.787616 -0.893574 8 6 0 1.202879 2.804937 -0.056788 9 1 0 1.518722 3.773795 -0.442068 10 1 0 1.660367 2.722920 0.926192 11 6 0 1.126577 0.853618 -1.672981 12 1 0 0.060631 0.745204 -1.626223 13 1 0 1.637108 0.161710 -2.316274 14 6 0 -0.320274 0.840682 1.661299 15 1 0 0.741156 0.695499 1.611598 16 1 0 -0.855381 0.152648 2.288574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.357692 0.000000 3 H 1.077886 4.314543 0.000000 4 H 4.314543 1.077886 5.316774 0.000000 5 C 2.597132 1.511004 3.540469 2.182974 0.000000 6 H 3.475187 2.105641 4.297258 2.470476 1.089442 7 H 2.771168 2.136344 3.781405 2.496016 1.087323 8 C 1.511004 2.597132 2.182974 3.540469 1.536584 9 H 2.105641 3.475187 2.470476 4.297258 2.139696 10 H 2.136344 2.771168 2.496016 3.781405 2.157899 11 C 1.315674 3.493288 2.063102 4.287507 3.021608 12 H 2.100444 2.981603 3.040206 3.576575 2.728814 13 H 2.087705 4.491094 2.394331 5.258543 4.095338 14 C 3.493288 1.315674 4.287507 2.063102 2.534867 15 H 2.981603 2.100444 3.576575 3.040206 2.830258 16 H 4.491094 2.087705 5.258543 2.394331 3.504352 6 7 8 9 10 6 H 0.000000 7 H 1.731052 0.000000 8 C 2.139696 2.157899 0.000000 9 H 2.325358 2.547270 1.089442 0.000000 10 H 2.547270 3.049739 1.087323 1.731052 0.000000 11 C 4.050829 2.829512 2.534867 3.193174 3.245755 12 H 3.781278 2.329198 2.830258 3.563792 3.603518 13 H 5.119129 3.845955 3.504352 4.071096 4.132061 14 C 3.193174 3.245755 3.021608 4.050829 2.829512 15 H 3.563792 3.603518 2.728814 3.781278 2.329198 16 H 4.071096 4.132061 4.095338 5.119129 3.845955 11 12 13 14 15 11 C 0.000000 12 H 1.072465 0.000000 13 H 1.073873 1.817117 0.000000 14 C 3.634690 3.310893 4.484801 0.000000 15 H 3.310893 3.308938 4.063969 1.072465 0.000000 16 H 4.484801 4.063969 5.236145 1.073873 1.817117 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 1.638538 -0.052123 0.365673 2 6 0 -1.638538 -0.052123 -0.365673 3 1 0 2.414941 0.002797 1.111341 4 1 0 -2.414941 0.002797 -1.111341 5 6 0 -0.564468 0.999219 -0.521199 6 1 0 -1.059105 1.969011 -0.479707 7 1 0 -0.136391 0.936774 -1.518758 8 6 0 0.564468 0.999219 0.521199 9 1 0 1.059105 1.969011 0.479707 10 1 0 0.136391 0.936774 1.518758 11 6 0 1.725248 -0.971775 -0.571193 12 1 0 0.980627 -1.098602 -1.332531 13 1 0 2.547331 -1.661902 -0.604489 14 6 0 -1.725248 -0.971776 0.571193 15 1 0 -0.980627 -1.098602 1.332531 16 1 0 -2.547331 -1.661902 0.604489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3910970 2.5010531 2.1335543 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 223.1031183306 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= 7.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000000 0.010843 0.000000 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=4723649. 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) = -231.687489004 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000982578 -0.001869343 -0.000584381 2 6 -0.001048752 -0.001846222 0.000541263 3 1 -0.000494107 0.000072719 -0.000044130 4 1 0.000496364 0.000054032 0.000045594 5 6 -0.001644255 0.003630170 -0.001608718 6 1 0.000694075 -0.000668698 0.000031098 7 1 0.000222662 -0.001106179 0.000541897 8 6 0.001771798 0.003531022 0.001691836 9 1 -0.000717432 -0.000642657 -0.000046317 10 1 -0.000261681 -0.001084679 -0.000567330 11 6 -0.001159327 -0.001477625 0.000342029 12 1 -0.000077775 0.000857826 0.000479508 13 1 0.000653812 0.000582583 0.000255699 14 6 0.001106125 -0.001509609 -0.000376680 15 1 0.000108465 0.000865401 -0.000459515 16 1 -0.000632551 0.000611259 -0.000241852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630170 RMS 0.001145055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002794213 RMS 0.000870962 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 Update second derivatives using D2CorX and points 5 6 DE= -5.04D-04 DEPred=-7.04D-04 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1594D+00 Trust test= 7.16D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00237 0.00813 0.01265 0.01639 Eigenvalues --- 0.02681 0.02683 0.02696 0.02727 0.03438 Eigenvalues --- 0.04059 0.05189 0.05725 0.09950 0.10007 Eigenvalues --- 0.13259 0.13935 0.14489 0.15997 0.16000 Eigenvalues --- 0.16000 0.16080 0.16148 0.21608 0.21983 Eigenvalues --- 0.22001 0.26104 0.28398 0.28519 0.35570 Eigenvalues --- 0.36791 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37388 0.40932 Eigenvalues --- 0.53930 0.59325 RFO step: Lambda=-3.78818489D-04 EMin= 1.35027981D-03 Quartic linear search produced a step of -0.15292. Iteration 1 RMS(Cart)= 0.03603448 RMS(Int)= 0.00024955 Iteration 2 RMS(Cart)= 0.00043280 RMS(Int)= 0.00002819 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 -0.00049 0.00036 -0.00212 -0.00176 2.03515 R2 2.85538 0.00097 -0.00123 0.00834 0.00711 2.86249 R3 2.48626 -0.00026 -0.00038 0.00062 0.00024 2.48650 R4 2.03691 -0.00049 0.00036 -0.00212 -0.00176 2.03515 R5 2.85538 0.00097 -0.00123 0.00834 0.00711 2.86249 R6 2.48626 -0.00026 -0.00038 0.00062 0.00024 2.48650 R7 2.05875 -0.00076 0.00077 -0.00372 -0.00295 2.05579 R8 2.05474 -0.00054 0.00012 -0.00146 -0.00135 2.05339 R9 2.90372 0.00055 -0.00007 0.00411 0.00404 2.90776 R10 2.05875 -0.00076 0.00077 -0.00372 -0.00295 2.05579 R11 2.05474 -0.00054 0.00012 -0.00146 -0.00135 2.05339 R12 2.02667 0.00001 0.00046 -0.00143 -0.00097 2.02570 R13 2.02933 -0.00022 0.00016 -0.00078 -0.00063 2.02870 R14 2.02667 0.00001 0.00046 -0.00143 -0.00097 2.02570 R15 2.02933 -0.00022 0.00016 -0.00078 -0.00063 2.02870 A1 1.98817 0.00076 -0.00170 0.00590 0.00419 1.99236 A2 2.07231 0.00080 0.00015 0.00125 0.00139 2.07370 A3 2.22244 -0.00156 0.00151 -0.00730 -0.00580 2.21664 A4 1.98817 0.00076 -0.00170 0.00590 0.00419 1.99236 A5 2.07231 0.00080 0.00015 0.00125 0.00139 2.07370 A6 2.22244 -0.00156 0.00151 -0.00730 -0.00580 2.21664 A7 1.86786 0.00167 0.00182 0.00475 0.00660 1.87446 A8 1.91169 -0.00017 0.00003 -0.00799 -0.00803 1.90365 A9 2.04028 -0.00279 0.00012 -0.00767 -0.00760 2.03268 A10 1.83881 0.00011 -0.00268 0.01351 0.01084 1.84965 A11 1.88361 0.00026 0.00003 0.00233 0.00238 1.88599 A12 1.91042 0.00121 0.00038 -0.00215 -0.00186 1.90856 A13 2.04028 -0.00279 0.00012 -0.00767 -0.00760 2.03268 A14 1.86786 0.00167 0.00182 0.00475 0.00660 1.87446 A15 1.91169 -0.00017 0.00003 -0.00799 -0.00803 1.90365 A16 1.88361 0.00026 0.00003 0.00233 0.00238 1.88599 A17 1.91042 0.00121 0.00038 -0.00215 -0.00186 1.90856 A18 1.83881 0.00011 -0.00268 0.01351 0.01084 1.84965 A19 2.14409 -0.00071 0.00142 -0.00686 -0.00549 2.13860 A20 2.11969 -0.00053 0.00130 -0.00641 -0.00516 2.11453 A21 2.01918 0.00125 -0.00272 0.01364 0.01087 2.03004 A22 2.14409 -0.00071 0.00142 -0.00686 -0.00549 2.13860 A23 2.11969 -0.00053 0.00130 -0.00641 -0.00516 2.11453 A24 2.01918 0.00125 -0.00272 0.01364 0.01087 2.03004 D1 3.12347 0.00002 0.00435 -0.00709 -0.00278 3.12069 D2 1.01028 0.00024 0.00281 -0.00874 -0.00593 1.00435 D3 -0.97470 -0.00067 0.00499 -0.02309 -0.01807 -0.99277 D4 0.00733 -0.00021 0.00595 0.00015 0.00606 0.01339 D5 -2.10586 0.00001 0.00441 -0.00150 0.00291 -2.10295 D6 2.19234 -0.00090 0.00659 -0.01585 -0.00923 2.18311 D7 3.11880 0.00005 -0.00057 0.01929 0.01871 3.13752 D8 0.00108 -0.00022 -0.00014 -0.00010 -0.00025 0.00083 D9 -0.04932 0.00028 -0.00226 0.01179 0.00953 -0.03979 D10 3.11614 0.00001 -0.00184 -0.00759 -0.00943 3.10671 D11 1.01028 0.00024 0.00281 -0.00874 -0.00593 1.00435 D12 -0.97470 -0.00067 0.00499 -0.02309 -0.01807 -0.99277 D13 3.12347 0.00002 0.00435 -0.00709 -0.00278 3.12069 D14 -2.10586 0.00001 0.00441 -0.00150 0.00291 -2.10295 D15 2.19234 -0.00090 0.00659 -0.01585 -0.00923 2.18311 D16 0.00733 -0.00021 0.00595 0.00015 0.00606 0.01339 D17 3.11880 0.00005 -0.00057 0.01928 0.01871 3.13752 D18 0.00108 -0.00022 -0.00014 -0.00010 -0.00025 0.00083 D19 -0.04932 0.00028 -0.00226 0.01179 0.00953 -0.03979 D20 3.11614 0.00001 -0.00184 -0.00759 -0.00943 3.10671 D21 1.35160 -0.00169 -0.01987 -0.02933 -0.04918 1.30242 D22 -2.82670 -0.00119 -0.01738 -0.02647 -0.04384 -2.87054 D23 -0.83405 -0.00030 -0.02033 -0.01042 -0.03074 -0.86479 D24 -2.82670 -0.00119 -0.01738 -0.02647 -0.04384 -2.87054 D25 -0.72182 -0.00069 -0.01489 -0.02361 -0.03851 -0.76033 D26 1.27083 0.00020 -0.01784 -0.00756 -0.02541 1.24543 D27 -0.83405 -0.00030 -0.02033 -0.01042 -0.03074 -0.86479 D28 1.27083 0.00020 -0.01784 -0.00756 -0.02541 1.24543 D29 -3.01970 0.00108 -0.02079 0.00849 -0.01231 -3.03201 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.104509 0.001800 NO RMS Displacement 0.036167 0.001200 NO Predicted change in Energy=-2.043119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778706 1.746328 -0.951300 2 6 0 -0.939906 1.772552 0.960798 3 1 0 2.851311 1.775213 -1.043594 4 1 0 -2.010840 1.837459 1.054181 5 6 0 -0.327136 2.850505 0.090717 6 1 0 -0.609132 3.811250 0.516075 7 1 0 -0.784025 2.813921 -0.894491 8 6 0 1.204345 2.824934 -0.056185 9 1 0 1.520546 3.784641 -0.459250 10 1 0 1.659235 2.749253 0.927720 11 6 0 1.108242 0.838157 -1.627345 12 1 0 0.040839 0.753388 -1.576888 13 1 0 1.612106 0.133665 -2.261617 14 6 0 -0.302481 0.825642 1.615309 15 1 0 0.761248 0.704115 1.562458 16 1 0 -0.831371 0.125007 2.233271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323801 0.000000 3 H 1.076956 4.288463 0.000000 4 H 4.288463 1.076956 5.295758 0.000000 5 C 2.596069 1.514765 3.541954 2.188467 0.000000 6 H 3.481216 2.112695 4.307282 2.479958 1.087880 7 H 2.776792 2.133271 3.783757 2.501175 1.086610 8 C 1.514765 2.596069 2.188467 3.541954 1.538723 9 H 2.112695 3.481216 2.479958 4.307282 2.142195 10 H 2.133271 2.776792 2.501175 3.783757 2.157892 11 C 1.315802 3.430231 2.063281 4.232949 3.010247 12 H 2.097016 2.905238 3.037645 3.508151 2.704480 13 H 2.084555 4.425231 2.390374 5.198381 4.083547 14 C 3.430231 1.315802 4.232949 2.063281 2.534771 15 H 2.905238 2.097016 3.508151 3.037645 2.820920 16 H 4.425231 2.084555 5.198381 2.390374 3.503303 6 7 8 9 10 6 H 0.000000 7 H 1.736361 0.000000 8 C 2.142195 2.157892 0.000000 9 H 2.342541 2.538263 1.087880 0.000000 10 H 2.538263 3.048632 1.086610 1.736361 0.000000 11 C 4.047580 2.832206 2.534771 3.196280 3.237937 12 H 3.762111 2.322038 2.820920 3.553469 3.588279 13 H 5.116063 3.846329 3.503303 4.072657 4.124972 14 C 3.196280 3.237937 3.010247 4.047580 2.832206 15 H 3.553469 3.588279 2.704480 3.762111 2.322038 16 H 4.072657 4.124972 4.083547 5.116063 3.846329 11 12 13 14 15 11 C 0.000000 12 H 1.071952 0.000000 13 H 1.073541 1.822578 0.000000 14 C 3.536255 3.211420 4.378931 0.000000 15 H 3.211420 3.221322 3.958905 1.071952 0.000000 16 H 4.378931 3.958904 5.116119 1.073541 1.822578 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 1.623823 -0.058761 0.353711 2 6 0 -1.623823 -0.058761 -0.353711 3 1 0 2.417595 -0.011854 1.080045 4 1 0 -2.417595 -0.011854 -1.080045 5 6 0 -0.572363 1.019763 -0.514118 6 1 0 -1.079721 1.980205 -0.453957 7 1 0 -0.156175 0.963617 -1.516294 8 6 0 0.572363 1.019763 0.514118 9 1 0 1.079721 1.980205 0.453957 10 1 0 0.156175 0.963617 1.516294 11 6 0 1.670928 -0.986511 -0.578166 12 1 0 0.911672 -1.089682 -1.327811 13 1 0 2.481341 -1.689233 -0.621786 14 6 0 -1.670928 -0.986511 0.578166 15 1 0 -0.911672 -1.089682 1.327811 16 1 0 -2.481340 -1.689233 0.621786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2968925 2.5847645 2.1713701 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 223.7405594347 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 -0.005948 0.000000 Ang= -0.68 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=4723709. 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) = -231.687669995 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000635831 0.000438287 -0.001129169 2 6 0.000650563 0.000389029 0.001138746 3 1 0.000151164 -0.000058355 0.000570010 4 1 -0.000152908 -0.000039685 -0.000571137 5 6 -0.000661744 -0.000156276 -0.001116361 6 1 0.000101923 -0.000119273 0.000024004 7 1 0.000022417 0.000152171 0.000038863 8 6 0.000655300 -0.000205611 0.001112174 9 1 -0.000106094 -0.000114984 -0.000026726 10 1 -0.000016970 0.000153737 -0.000035308 11 6 0.000023136 0.000553418 -0.000465211 12 1 0.000089587 -0.000516870 0.000345821 13 1 -0.000089551 -0.000257888 0.000231902 14 6 -0.000003612 0.000542935 0.000477921 15 1 -0.000107789 -0.000505181 -0.000357676 16 1 0.000080409 -0.000255455 -0.000237851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138746 RMS 0.000457701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708572 RMS 0.000236533 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= -1.81D-04 DEPred=-2.04D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.0363D+00 3.5907D-01 Trust test= 8.86D-01 RLast= 1.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00237 0.00813 0.01264 0.01669 Eigenvalues --- 0.02681 0.02681 0.02685 0.03287 0.03511 Eigenvalues --- 0.04385 0.05202 0.05358 0.09862 0.09914 Eigenvalues --- 0.13197 0.13794 0.14781 0.15995 0.16000 Eigenvalues --- 0.16000 0.16071 0.16380 0.21998 0.22002 Eigenvalues --- 0.22332 0.25280 0.28395 0.28519 0.35221 Eigenvalues --- 0.36753 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37268 0.37385 0.40742 Eigenvalues --- 0.53930 0.59351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.71757544D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87568 0.12432 Iteration 1 RMS(Cart)= 0.03525578 RMS(Int)= 0.00061310 Iteration 2 RMS(Cart)= 0.00104360 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03515 0.00010 0.00022 -0.00024 -0.00002 2.03513 R2 2.86249 -0.00002 -0.00088 0.00193 0.00105 2.86354 R3 2.48650 0.00008 -0.00003 0.00103 0.00100 2.48751 R4 2.03515 0.00010 0.00022 -0.00024 -0.00002 2.03513 R5 2.86249 -0.00002 -0.00088 0.00193 0.00105 2.86354 R6 2.48650 0.00008 -0.00003 0.00103 0.00100 2.48751 R7 2.05579 -0.00012 0.00037 -0.00131 -0.00094 2.05485 R8 2.05339 -0.00005 0.00017 -0.00003 0.00014 2.05353 R9 2.90776 0.00001 -0.00050 0.00078 0.00028 2.90804 R10 2.05579 -0.00012 0.00037 -0.00131 -0.00094 2.05485 R11 2.05339 -0.00005 0.00017 -0.00003 0.00014 2.05353 R12 2.02570 -0.00003 0.00012 -0.00054 -0.00042 2.02528 R13 2.02870 -0.00001 0.00008 -0.00017 -0.00009 2.02861 R14 2.02570 -0.00003 0.00012 -0.00054 -0.00042 2.02528 R15 2.02870 -0.00001 0.00008 -0.00017 -0.00009 2.02861 A1 1.99236 -0.00052 -0.00052 -0.00144 -0.00201 1.99035 A2 2.07370 0.00012 -0.00017 0.00154 0.00132 2.07502 A3 2.21664 0.00041 0.00072 0.00040 0.00107 2.21771 A4 1.99236 -0.00052 -0.00052 -0.00144 -0.00201 1.99035 A5 2.07370 0.00012 -0.00017 0.00154 0.00132 2.07502 A6 2.21664 0.00041 0.00072 0.00040 0.00107 2.21771 A7 1.87446 0.00009 -0.00082 -0.00067 -0.00150 1.87296 A8 1.90365 0.00012 0.00100 0.00013 0.00113 1.90479 A9 2.03268 -0.00024 0.00094 -0.00133 -0.00038 2.03231 A10 1.84965 -0.00003 -0.00135 0.00308 0.00173 1.85138 A11 1.88599 -0.00010 -0.00030 -0.00109 -0.00139 1.88461 A12 1.90856 0.00017 0.00023 0.00030 0.00054 1.90910 A13 2.03268 -0.00024 0.00094 -0.00133 -0.00038 2.03231 A14 1.87446 0.00009 -0.00082 -0.00067 -0.00150 1.87296 A15 1.90365 0.00012 0.00100 0.00013 0.00113 1.90479 A16 1.88599 -0.00010 -0.00030 -0.00109 -0.00139 1.88461 A17 1.90856 0.00017 0.00023 0.00030 0.00054 1.90910 A18 1.84965 -0.00003 -0.00135 0.00308 0.00173 1.85138 A19 2.13860 0.00015 0.00068 -0.00156 -0.00092 2.13769 A20 2.11453 0.00005 0.00064 -0.00127 -0.00067 2.11386 A21 2.03004 -0.00021 -0.00135 0.00278 0.00139 2.03143 A22 2.13860 0.00015 0.00068 -0.00156 -0.00092 2.13769 A23 2.11453 0.00005 0.00064 -0.00127 -0.00067 2.11386 A24 2.03004 -0.00021 -0.00135 0.00278 0.00139 2.03143 D1 3.12069 -0.00003 0.00035 -0.04061 -0.04027 3.08042 D2 1.00435 0.00019 0.00074 -0.03779 -0.03706 0.96729 D3 -0.99277 0.00012 0.00225 -0.04111 -0.03887 -1.03165 D4 0.01339 -0.00042 -0.00075 -0.05815 -0.05890 -0.04551 D5 -2.10295 -0.00019 -0.00036 -0.05533 -0.05569 -2.15863 D6 2.18311 -0.00026 0.00115 -0.05865 -0.05750 2.12561 D7 3.13752 -0.00071 -0.00233 -0.01719 -0.01953 3.11799 D8 0.00083 0.00009 0.00003 -0.00204 -0.00202 -0.00119 D9 -0.03979 -0.00032 -0.00118 0.00102 -0.00016 -0.03995 D10 3.10671 0.00049 0.00117 0.01617 0.01735 3.12406 D11 1.00435 0.00019 0.00074 -0.03779 -0.03706 0.96729 D12 -0.99277 0.00012 0.00225 -0.04111 -0.03887 -1.03165 D13 3.12069 -0.00003 0.00035 -0.04062 -0.04027 3.08042 D14 -2.10295 -0.00019 -0.00036 -0.05533 -0.05569 -2.15863 D15 2.18311 -0.00026 0.00115 -0.05865 -0.05750 2.12561 D16 0.01339 -0.00042 -0.00075 -0.05815 -0.05890 -0.04551 D17 3.13752 -0.00071 -0.00233 -0.01719 -0.01953 3.11799 D18 0.00083 0.00009 0.00003 -0.00204 -0.00202 -0.00119 D19 -0.03979 -0.00032 -0.00118 0.00102 -0.00016 -0.03995 D20 3.10671 0.00049 0.00117 0.01617 0.01735 3.12406 D21 1.30242 0.00013 0.00611 0.02120 0.02731 1.32974 D22 -2.87054 0.00000 0.00545 0.01858 0.02403 -2.84652 D23 -0.86479 0.00000 0.00382 0.02179 0.02561 -0.83918 D24 -2.87054 0.00000 0.00545 0.01858 0.02403 -2.84652 D25 -0.76033 -0.00012 0.00479 0.01596 0.02075 -0.73958 D26 1.24543 -0.00013 0.00316 0.01917 0.02233 1.26775 D27 -0.86479 0.00000 0.00382 0.02179 0.02561 -0.83918 D28 1.24543 -0.00013 0.00316 0.01917 0.02233 1.26775 D29 -3.03201 -0.00013 0.00153 0.02238 0.02391 -3.00810 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.123938 0.001800 NO RMS Displacement 0.035409 0.001200 NO Predicted change in Energy=-6.000700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780530 1.763095 -0.961696 2 6 0 -0.941136 1.789127 0.971582 3 1 0 2.849600 1.817442 -1.079814 4 1 0 -2.007642 1.878748 1.091371 5 6 0 -0.327338 2.856480 0.088293 6 1 0 -0.609953 3.821286 0.502629 7 1 0 -0.781728 2.807631 -0.897620 8 6 0 1.204759 2.830840 -0.053623 9 1 0 1.521718 3.794327 -0.445575 10 1 0 1.656714 2.742978 0.930704 11 6 0 1.116492 0.825896 -1.604691 12 1 0 0.055501 0.705956 -1.512380 13 1 0 1.622693 0.123512 -2.239362 14 6 0 -0.311154 0.814211 1.592380 15 1 0 0.744933 0.658745 1.496873 16 1 0 -0.842304 0.115757 2.210790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.338519 0.000000 3 H 1.076947 4.310303 0.000000 4 H 4.310303 1.076947 5.320770 0.000000 5 C 2.596359 1.515319 3.540764 2.187589 0.000000 6 H 3.477759 2.111698 4.299770 2.464468 1.087380 7 H 2.767730 2.134638 3.768316 2.514314 1.086684 8 C 1.515319 2.596359 2.187589 3.540764 1.538869 9 H 2.111698 3.477759 2.464468 4.299770 2.140929 10 H 2.134638 2.767730 2.514314 3.768316 2.158472 11 C 1.316332 3.434943 2.064539 4.258810 3.012327 12 H 2.096789 2.887319 3.038010 3.522999 2.708039 13 H 2.084604 4.433695 2.391495 5.230102 4.085304 14 C 3.434943 1.316332 4.258810 2.064539 2.536416 15 H 2.887320 2.096789 3.522999 3.038010 2.822039 16 H 4.433695 2.084604 5.230102 2.391495 3.504532 6 7 8 9 10 6 H 0.000000 7 H 1.737153 0.000000 8 C 2.140929 2.158472 0.000000 9 H 2.333204 2.546325 1.087380 0.000000 10 H 2.546325 3.048433 1.086684 1.737153 0.000000 11 C 4.048923 2.833807 2.536416 3.212373 3.224170 12 H 3.769400 2.344338 2.822039 3.581326 3.561180 13 H 5.116322 3.845257 3.504532 4.086899 4.112429 14 C 3.212373 3.224170 3.012327 4.048923 2.833807 15 H 3.581326 3.561180 2.708039 3.769400 2.344338 16 H 4.086899 4.112429 4.085304 5.116322 3.845257 11 12 13 14 15 11 C 0.000000 12 H 1.071732 0.000000 13 H 1.073494 1.823138 0.000000 14 C 3.501368 3.128209 4.347307 0.000000 15 H 3.128209 3.087580 3.875098 1.071732 0.000000 16 H 4.347307 3.875098 5.087251 1.073494 1.823138 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 1.635633 -0.044427 0.333366 2 6 0 -1.635633 -0.044427 -0.333366 3 1 0 2.452078 0.027574 1.031971 4 1 0 -2.452078 0.027574 -1.031971 5 6 0 -0.575230 1.023364 -0.511018 6 1 0 -1.074432 1.987728 -0.454485 7 1 0 -0.165561 0.954993 -1.515198 8 6 0 0.575230 1.023364 0.511018 9 1 0 1.074432 1.987728 0.454485 10 1 0 0.165561 0.954993 1.515198 11 6 0 1.654944 -1.000701 -0.571011 12 1 0 0.863105 -1.138435 -1.279975 13 1 0 2.466824 -1.701277 -0.620332 14 6 0 -1.654944 -1.000701 0.571011 15 1 0 -0.863105 -1.138435 1.279975 16 1 0 -2.466824 -1.701277 0.620332 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2929410 2.6026619 2.1631989 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 223.7804401008 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.003570 0.000000 Ang= -0.41 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=4723737. 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) = -231.687706979 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000623798 -0.000493537 0.000081924 2 6 0.000605865 -0.000513392 -0.000093603 3 1 0.000103265 0.000121141 -0.000061916 4 1 -0.000098913 0.000123269 0.000064750 5 6 -0.000448429 -0.000263342 0.000140512 6 1 -0.000067496 0.000135463 -0.000001234 7 1 -0.000016675 0.000091469 0.000086826 8 6 0.000438826 -0.000275807 -0.000146774 9 1 0.000072276 0.000132910 0.000004350 10 1 0.000019958 0.000092807 -0.000084688 11 6 0.000621638 0.000490821 0.000604296 12 1 -0.000144032 -0.000067786 -0.000258246 13 1 -0.000166700 -0.000005745 -0.000184432 14 6 -0.000603519 0.000526530 -0.000592491 15 1 0.000141420 -0.000078846 0.000256544 16 1 0.000166314 -0.000015955 0.000184181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623798 RMS 0.000298903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532888 RMS 0.000151168 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= -3.70D-05 DEPred=-6.00D-05 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0363D+00 5.6441D-01 Trust test= 6.16D-01 RLast= 1.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00237 0.00820 0.01265 0.01735 Eigenvalues --- 0.02681 0.02683 0.02709 0.03515 0.03830 Eigenvalues --- 0.04504 0.05082 0.05207 0.09855 0.09909 Eigenvalues --- 0.13194 0.13866 0.14834 0.15999 0.16000 Eigenvalues --- 0.16000 0.16066 0.16304 0.22000 0.22001 Eigenvalues --- 0.22210 0.24778 0.28519 0.28590 0.35187 Eigenvalues --- 0.36756 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37268 0.37433 0.40676 Eigenvalues --- 0.53930 0.59647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.11380078D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69440 0.25174 0.05386 Iteration 1 RMS(Cart)= 0.01186412 RMS(Int)= 0.00006590 Iteration 2 RMS(Cart)= 0.00010496 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03513 0.00012 0.00010 0.00022 0.00032 2.03545 R2 2.86354 -0.00022 -0.00070 -0.00024 -0.00094 2.86260 R3 2.48751 -0.00053 -0.00032 -0.00068 -0.00100 2.48650 R4 2.03513 0.00012 0.00010 0.00022 0.00032 2.03545 R5 2.86354 -0.00022 -0.00070 -0.00024 -0.00094 2.86260 R6 2.48751 -0.00053 -0.00032 -0.00068 -0.00100 2.48650 R7 2.05485 0.00014 0.00045 0.00010 0.00055 2.05540 R8 2.05353 -0.00008 0.00003 -0.00025 -0.00022 2.05332 R9 2.90804 0.00032 -0.00030 0.00102 0.00072 2.90876 R10 2.05485 0.00014 0.00045 0.00010 0.00055 2.05540 R11 2.05353 -0.00008 0.00003 -0.00025 -0.00022 2.05332 R12 2.02528 0.00013 0.00018 0.00020 0.00037 2.02566 R13 2.02861 0.00003 0.00006 0.00004 0.00010 2.02871 R14 2.02528 0.00013 0.00018 0.00020 0.00037 2.02566 R15 2.02861 0.00003 0.00006 0.00004 0.00010 2.02871 A1 1.99035 -0.00015 0.00039 -0.00110 -0.00071 1.98965 A2 2.07502 -0.00002 -0.00048 0.00032 -0.00015 2.07487 A3 2.21771 0.00017 -0.00002 0.00079 0.00079 2.21850 A4 1.99035 -0.00015 0.00039 -0.00110 -0.00071 1.98965 A5 2.07502 -0.00002 -0.00048 0.00032 -0.00015 2.07487 A6 2.21771 0.00017 -0.00002 0.00079 0.00079 2.21850 A7 1.87296 0.00000 0.00010 0.00014 0.00024 1.87320 A8 1.90479 0.00007 0.00009 0.00041 0.00050 1.90529 A9 2.03231 -0.00010 0.00052 -0.00093 -0.00040 2.03190 A10 1.85138 -0.00006 -0.00111 0.00010 -0.00102 1.85036 A11 1.88461 0.00007 0.00030 -0.00019 0.00011 1.88471 A12 1.90910 0.00002 -0.00007 0.00053 0.00047 1.90957 A13 2.03231 -0.00010 0.00052 -0.00093 -0.00040 2.03190 A14 1.87296 0.00000 0.00010 0.00014 0.00024 1.87320 A15 1.90479 0.00007 0.00009 0.00041 0.00050 1.90529 A16 1.88461 0.00007 0.00030 -0.00019 0.00011 1.88471 A17 1.90910 0.00002 -0.00007 0.00053 0.00047 1.90957 A18 1.85138 -0.00006 -0.00111 0.00010 -0.00102 1.85036 A19 2.13769 0.00016 0.00058 0.00075 0.00133 2.13901 A20 2.11386 0.00011 0.00048 0.00040 0.00089 2.11475 A21 2.03143 -0.00027 -0.00101 -0.00113 -0.00213 2.02930 A22 2.13769 0.00016 0.00058 0.00075 0.00133 2.13901 A23 2.11386 0.00011 0.00048 0.00040 0.00089 2.11475 A24 2.03143 -0.00027 -0.00101 -0.00113 -0.00213 2.02930 D1 3.08042 -0.00001 0.01246 0.00146 0.01392 3.09434 D2 0.96729 -0.00004 0.01165 0.00221 0.01386 0.98115 D3 -1.03165 0.00000 0.01285 0.00182 0.01467 -1.01697 D4 -0.04551 0.00012 0.01767 0.00074 0.01841 -0.02710 D5 -2.15863 0.00009 0.01686 0.00149 0.01835 -2.14029 D6 2.12561 0.00013 0.01807 0.00110 0.01916 2.14478 D7 3.11799 0.00022 0.00496 -0.00056 0.00441 3.12240 D8 -0.00119 -0.00007 0.00063 -0.00146 -0.00083 -0.00201 D9 -0.03995 0.00008 -0.00047 0.00019 -0.00028 -0.04023 D10 3.12406 -0.00021 -0.00480 -0.00072 -0.00552 3.11855 D11 0.96729 -0.00004 0.01165 0.00221 0.01386 0.98115 D12 -1.03165 0.00000 0.01285 0.00182 0.01467 -1.01697 D13 3.08042 -0.00001 0.01246 0.00146 0.01392 3.09434 D14 -2.15863 0.00009 0.01686 0.00149 0.01835 -2.14029 D15 2.12561 0.00013 0.01807 0.00110 0.01916 2.14478 D16 -0.04551 0.00012 0.01767 0.00074 0.01841 -0.02710 D17 3.11799 0.00022 0.00496 -0.00056 0.00441 3.12240 D18 -0.00119 -0.00007 0.00063 -0.00146 -0.00083 -0.00201 D19 -0.03995 0.00008 -0.00047 0.00019 -0.00028 -0.04023 D20 3.12406 -0.00021 -0.00480 -0.00072 -0.00552 3.11855 D21 1.32974 0.00005 -0.00570 -0.00149 -0.00718 1.32255 D22 -2.84652 0.00004 -0.00498 -0.00207 -0.00706 -2.85357 D23 -0.83918 0.00002 -0.00617 -0.00178 -0.00795 -0.84713 D24 -2.84652 0.00004 -0.00498 -0.00207 -0.00706 -2.85357 D25 -0.73958 0.00003 -0.00427 -0.00266 -0.00693 -0.74651 D26 1.26775 0.00001 -0.00545 -0.00237 -0.00782 1.25993 D27 -0.83918 0.00002 -0.00617 -0.00178 -0.00795 -0.84713 D28 1.26775 0.00001 -0.00546 -0.00237 -0.00782 1.25993 D29 -3.00810 -0.00001 -0.00664 -0.00208 -0.00872 -3.01682 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.043293 0.001800 NO RMS Displacement 0.011852 0.001200 NO Predicted change in Energy=-9.320723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779484 1.757950 -0.958820 2 6 0 -0.940273 1.784016 0.968587 3 1 0 2.850147 1.804221 -1.067055 4 1 0 -2.008654 1.865855 1.078308 5 6 0 -0.327513 2.854211 0.088874 6 1 0 -0.609721 3.817888 0.506857 7 1 0 -0.783025 2.809857 -0.896607 8 6 0 1.204854 2.828580 -0.054257 9 1 0 1.521367 3.791039 -0.449880 10 1 0 1.658090 2.745179 0.929742 11 6 0 1.114084 0.830274 -1.613032 12 1 0 0.050725 0.719773 -1.534977 13 1 0 1.619486 0.127551 -2.248052 14 6 0 -0.308595 0.818306 1.600820 15 1 0 0.750188 0.671856 1.519783 16 1 0 -0.838959 0.119476 2.219570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.333565 0.000000 3 H 1.077114 4.302503 0.000000 4 H 4.302503 1.077114 5.311717 0.000000 5 C 2.595938 1.514822 3.540647 2.186793 0.000000 6 H 3.478485 2.111657 4.301481 2.468604 1.087669 7 H 2.770710 2.134485 3.773632 2.508705 1.086569 8 C 1.514822 2.595938 2.186793 3.540647 1.539250 9 H 2.111657 3.478485 2.468604 4.301481 2.141555 10 H 2.134485 2.770710 2.508705 3.773632 2.159066 11 C 1.315801 3.434350 2.064117 4.250557 3.011811 12 H 2.097230 2.895259 3.038378 3.519064 2.708465 13 H 2.084686 4.432043 2.391757 5.220132 4.084936 14 C 3.434350 1.315801 4.250557 2.064117 2.535990 15 H 2.895259 2.097230 3.519064 3.038378 2.823405 16 H 4.432043 2.084686 5.220132 2.391757 3.504314 6 7 8 9 10 6 H 0.000000 7 H 1.736627 0.000000 8 C 2.141555 2.159066 0.000000 9 H 2.336151 2.544112 1.087669 0.000000 10 H 2.544112 3.049390 1.086569 1.736627 0.000000 11 C 4.048613 2.833908 2.535990 3.207012 3.229319 12 H 3.768765 2.339039 2.823405 3.573918 3.572216 13 H 5.116393 3.846196 3.504314 4.082180 4.117261 14 C 3.207012 3.229319 3.011811 4.048613 2.833908 15 H 3.573918 3.572216 2.708465 3.768765 2.339039 16 H 4.082180 4.117261 4.084936 5.116393 3.846196 11 12 13 14 15 11 C 0.000000 12 H 1.071931 0.000000 13 H 1.073546 1.822145 0.000000 14 C 3.514684 3.157855 4.359868 0.000000 15 H 3.157855 3.134183 3.904936 1.071931 0.000000 16 H 4.359868 3.904936 5.099379 1.073546 1.822145 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 1.631743 -0.048870 0.339967 2 6 0 -1.631743 -0.048870 -0.339967 3 1 0 2.439794 0.015200 1.049280 4 1 0 -2.439794 0.015200 -1.049280 5 6 0 -0.574107 1.021785 -0.512566 6 1 0 -1.075878 1.985070 -0.454847 7 1 0 -0.162280 0.957892 -1.516034 8 6 0 0.574107 1.021785 0.512566 9 1 0 1.075878 1.985070 0.454847 10 1 0 0.162280 0.957892 1.516034 11 6 0 1.661241 -0.995776 -0.573176 12 1 0 0.880500 -1.124281 -1.296339 13 1 0 2.472989 -1.696712 -0.620679 14 6 0 -1.661241 -0.995776 0.573176 15 1 0 -0.880500 -1.124281 1.296339 16 1 0 -2.472989 -1.696712 0.620679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2952511 2.5954571 2.1654275 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 223.7603041371 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001306 0.000000 Ang= 0.15 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=4723737. 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) = -231.687716079 A.U. after 10 cycles NFock= 10 Conv=0.15D-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 -0.000026610 -0.000011663 0.000053770 2 6 0.000026200 -0.000011351 -0.000054036 3 1 0.000021456 0.000016156 -0.000006729 4 1 -0.000020870 0.000016749 0.000007110 5 6 -0.000071257 0.000014737 -0.000004599 6 1 -0.000000148 -0.000006180 -0.000000824 7 1 0.000033293 0.000000633 0.000024392 8 6 0.000071735 0.000012081 0.000004910 9 1 -0.000000072 -0.000006198 0.000000681 10 1 -0.000033239 0.000002384 -0.000024358 11 6 0.000002345 0.000048512 -0.000025424 12 1 -0.000008019 -0.000034827 -0.000000715 13 1 -0.000017536 -0.000026658 0.000000853 14 6 -0.000000626 0.000047964 0.000026547 15 1 0.000006773 -0.000035099 -0.000000097 16 1 0.000016576 -0.000027240 -0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071735 RMS 0.000026507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037998 RMS 0.000016871 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= -9.10D-06 DEPred=-9.32D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 4.0363D+00 1.8828D-01 Trust test= 9.76D-01 RLast= 6.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00237 0.00826 0.01265 0.01710 Eigenvalues --- 0.02681 0.02682 0.02714 0.03515 0.04012 Eigenvalues --- 0.04465 0.05206 0.05383 0.09853 0.09913 Eigenvalues --- 0.13193 0.13824 0.14675 0.15998 0.16000 Eigenvalues --- 0.16000 0.16057 0.16221 0.21999 0.22001 Eigenvalues --- 0.22033 0.25118 0.28442 0.28519 0.35272 Eigenvalues --- 0.36772 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37301 0.40502 Eigenvalues --- 0.53930 0.60316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.74756457D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01787 -0.00043 -0.01247 -0.00497 Iteration 1 RMS(Cart)= 0.00090646 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03545 0.00002 0.00000 0.00007 0.00007 2.03552 R2 2.86260 -0.00002 0.00004 -0.00010 -0.00006 2.86254 R3 2.48650 0.00003 0.00000 0.00001 0.00001 2.48651 R4 2.03545 0.00002 0.00000 0.00007 0.00007 2.03552 R5 2.86260 -0.00002 0.00004 -0.00010 -0.00006 2.86254 R6 2.48650 0.00003 0.00000 0.00001 0.00001 2.48651 R7 2.05540 -0.00001 -0.00002 0.00001 -0.00001 2.05538 R8 2.05332 -0.00004 -0.00001 -0.00008 -0.00008 2.05323 R9 2.90876 0.00001 0.00004 0.00003 0.00007 2.90883 R10 2.05540 -0.00001 -0.00002 0.00001 -0.00001 2.05538 R11 2.05332 -0.00004 -0.00001 -0.00008 -0.00008 2.05323 R12 2.02566 0.00001 -0.00001 0.00003 0.00002 2.02568 R13 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 R14 2.02566 0.00001 -0.00001 0.00003 0.00002 2.02568 R15 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 A1 1.98965 -0.00001 -0.00003 -0.00006 -0.00008 1.98956 A2 2.07487 0.00001 0.00003 0.00000 0.00003 2.07490 A3 2.21850 0.00000 0.00000 0.00004 0.00004 2.21854 A4 1.98965 -0.00001 -0.00003 -0.00006 -0.00008 1.98956 A5 2.07487 0.00001 0.00003 0.00000 0.00003 2.07490 A6 2.21850 0.00000 0.00000 0.00004 0.00004 2.21854 A7 1.87320 0.00002 0.00001 0.00001 0.00002 1.87322 A8 1.90529 0.00002 -0.00001 0.00007 0.00006 1.90535 A9 2.03190 -0.00004 -0.00005 -0.00004 -0.00009 2.03181 A10 1.85036 0.00000 0.00007 0.00006 0.00013 1.85049 A11 1.88471 0.00001 -0.00001 0.00009 0.00008 1.88480 A12 1.90957 0.00000 0.00001 -0.00018 -0.00017 1.90940 A13 2.03190 -0.00004 -0.00005 -0.00004 -0.00009 2.03181 A14 1.87320 0.00002 0.00001 0.00001 0.00002 1.87322 A15 1.90529 0.00002 -0.00001 0.00007 0.00006 1.90535 A16 1.88471 0.00001 -0.00001 0.00009 0.00008 1.88480 A17 1.90957 0.00000 0.00001 -0.00018 -0.00017 1.90940 A18 1.85036 0.00000 0.00007 0.00006 0.00013 1.85049 A19 2.13901 0.00002 -0.00002 0.00014 0.00012 2.13913 A20 2.11475 0.00002 -0.00002 0.00011 0.00009 2.11484 A21 2.02930 -0.00004 0.00004 -0.00026 -0.00022 2.02908 A22 2.13901 0.00002 -0.00002 0.00014 0.00012 2.13913 A23 2.11475 0.00002 -0.00002 0.00011 0.00009 2.11484 A24 2.02930 -0.00004 0.00004 -0.00026 -0.00022 2.02908 D1 3.09434 0.00000 -0.00047 -0.00081 -0.00128 3.09306 D2 0.98115 0.00000 -0.00043 -0.00091 -0.00134 0.97981 D3 -1.01697 -0.00002 -0.00051 -0.00102 -0.00153 -1.01850 D4 -0.02710 0.00000 -0.00067 0.00010 -0.00057 -0.02766 D5 -2.14029 0.00000 -0.00063 0.00000 -0.00063 -2.14091 D6 2.14478 -0.00001 -0.00071 -0.00011 -0.00082 2.14396 D7 3.12240 -0.00001 -0.00017 0.00010 -0.00007 3.12232 D8 -0.00201 0.00002 -0.00005 0.00083 0.00078 -0.00123 D9 -0.04023 -0.00002 0.00004 -0.00086 -0.00082 -0.04105 D10 3.11855 0.00001 0.00016 -0.00012 0.00004 3.11859 D11 0.98115 0.00000 -0.00043 -0.00091 -0.00134 0.97981 D12 -1.01697 -0.00002 -0.00051 -0.00102 -0.00153 -1.01850 D13 3.09434 0.00000 -0.00047 -0.00081 -0.00128 3.09306 D14 -2.14029 0.00000 -0.00063 0.00000 -0.00063 -2.14091 D15 2.14478 -0.00001 -0.00071 -0.00011 -0.00082 2.14396 D16 -0.02710 0.00000 -0.00067 0.00010 -0.00057 -0.02766 D17 3.12240 -0.00001 -0.00017 0.00010 -0.00007 3.12232 D18 -0.00201 0.00002 -0.00005 0.00083 0.00078 -0.00123 D19 -0.04023 -0.00002 0.00004 -0.00086 -0.00082 -0.04105 D20 3.11855 0.00001 0.00016 -0.00012 0.00004 3.11859 D21 1.32255 -0.00001 0.00010 -0.00039 -0.00029 1.32226 D22 -2.85357 -0.00001 0.00008 -0.00034 -0.00026 -2.85383 D23 -0.84713 -0.00001 0.00015 -0.00031 -0.00016 -0.84729 D24 -2.85357 -0.00001 0.00008 -0.00034 -0.00026 -2.85383 D25 -0.74651 -0.00001 0.00005 -0.00028 -0.00024 -0.74674 D26 1.25993 0.00000 0.00012 -0.00025 -0.00013 1.25980 D27 -0.84713 -0.00001 0.00015 -0.00031 -0.00016 -0.84729 D28 1.25993 0.00000 0.00012 -0.00025 -0.00013 1.25980 D29 -3.01682 0.00000 0.00020 -0.00023 -0.00003 -3.01685 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003313 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-9.949028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779447 1.758098 -0.958587 2 6 0 -0.940230 1.784169 0.968357 3 1 0 2.850017 1.805132 -1.067760 4 1 0 -2.008492 1.866743 1.079035 5 6 0 -0.327531 2.854507 0.088831 6 1 0 -0.609839 3.818109 0.506901 7 1 0 -0.782790 2.810161 -0.896719 8 6 0 1.204882 2.828874 -0.054206 9 1 0 1.521493 3.791256 -0.449920 10 1 0 1.657866 2.745489 0.929860 11 6 0 1.114099 0.829974 -1.612224 12 1 0 0.050887 0.718602 -1.533251 13 1 0 1.619416 0.127109 -2.247177 14 6 0 -0.308620 0.818025 1.600005 15 1 0 0.749986 0.670731 1.518029 16 1 0 -0.838904 0.119053 2.218686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.333233 0.000000 3 H 1.077149 4.302579 0.000000 4 H 4.302579 1.077149 5.312027 0.000000 5 C 2.595872 1.514791 3.540579 2.186735 0.000000 6 H 3.478504 2.111637 4.301423 2.468074 1.087662 7 H 2.770509 2.134468 3.773145 2.509179 1.086524 8 C 1.514791 2.595872 2.186735 3.540579 1.539287 9 H 2.111637 3.478504 2.468074 4.301423 2.141644 10 H 2.134468 2.770509 2.509179 3.773145 2.158939 11 C 1.315805 3.433679 2.064167 4.250686 3.011746 12 H 2.097311 2.894095 3.038480 3.518992 2.708586 13 H 2.084754 4.431399 2.391895 5.220319 4.084879 14 C 3.433679 1.315805 4.250686 2.064167 2.535993 15 H 2.894095 2.097311 3.518992 3.038480 2.823566 16 H 4.431399 2.084754 5.220319 2.391895 3.504354 6 7 8 9 10 6 H 0.000000 7 H 1.736669 0.000000 8 C 2.141644 2.158939 0.000000 9 H 2.336408 2.543992 1.087662 0.000000 10 H 2.543992 3.049159 1.086524 1.736669 0.000000 11 C 4.048654 2.833950 2.535993 3.207196 3.229097 12 H 3.769048 2.339831 2.823566 3.574561 3.571774 13 H 5.116445 3.846180 3.504354 4.082363 4.117154 14 C 3.207196 3.229097 3.011746 4.048654 2.833950 15 H 3.574561 3.571774 2.708586 3.769048 2.339831 16 H 4.082363 4.117154 4.084879 5.116445 3.846180 11 12 13 14 15 11 C 0.000000 12 H 1.071943 0.000000 13 H 1.073560 1.822043 0.000000 14 C 3.513215 3.155380 4.358382 0.000000 15 H 3.155380 3.130710 3.902335 1.071943 0.000000 16 H 4.358382 3.902335 5.097778 1.073560 1.822043 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 1.631651 -0.048753 0.339597 2 6 0 -1.631651 -0.048753 -0.339597 3 1 0 2.440539 0.016066 1.047940 4 1 0 -2.440539 0.016066 -1.047940 5 6 0 -0.574245 1.022046 -0.512439 6 1 0 -1.076131 1.985255 -0.454579 7 1 0 -0.162503 0.958166 -1.515895 8 6 0 0.574245 1.022046 0.512439 9 1 0 1.076131 1.985255 0.454579 10 1 0 0.162503 0.958166 1.515895 11 6 0 1.660485 -0.996101 -0.573115 12 1 0 0.878954 -1.125463 -1.295290 13 1 0 2.472113 -1.697178 -0.620881 14 6 0 -1.660485 -0.996101 0.573115 15 1 0 -0.878954 -1.125463 1.295290 16 1 0 -2.472113 -1.697178 0.620881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943438 2.5966866 2.1657076 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 223.7691623622 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Gauche1clean2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716154 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000004679 0.000037109 -0.000027703 2 6 -0.000003366 0.000036597 0.000028557 3 1 0.000000072 -0.000010580 0.000009771 4 1 -0.000000445 -0.000010340 -0.000010013 5 6 -0.000018537 -0.000001745 -0.000018730 6 1 0.000003518 -0.000005250 -0.000004060 7 1 0.000001835 0.000005889 0.000000422 8 6 0.000018455 -0.000002839 0.000018678 9 1 -0.000003704 -0.000005214 0.000003938 10 1 -0.000001624 0.000005959 -0.000000284 11 6 0.000000088 -0.000026380 0.000015726 12 1 -0.000002793 0.000000572 -0.000006690 13 1 -0.000004495 0.000001118 -0.000007764 14 6 -0.000001021 -0.000025990 -0.000016336 15 1 0.000002809 0.000000317 0.000006701 16 1 0.000004529 0.000000778 0.000007787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037109 RMS 0.000013298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020424 RMS 0.000005920 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= -7.48D-08 DEPred=-9.95D-08 R= 7.51D-01 Trust test= 7.51D-01 RLast= 4.19D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00237 0.00887 0.01266 0.02146 Eigenvalues --- 0.02681 0.02682 0.02752 0.03516 0.04187 Eigenvalues --- 0.04483 0.05206 0.05337 0.09785 0.09852 Eigenvalues --- 0.13192 0.13305 0.14238 0.15998 0.16000 Eigenvalues --- 0.16000 0.16069 0.16329 0.21999 0.22001 Eigenvalues --- 0.22025 0.24681 0.28334 0.28519 0.34873 Eigenvalues --- 0.36563 0.36969 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37332 0.40196 Eigenvalues --- 0.53930 0.59731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.91960192D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73423 0.29998 -0.01818 -0.01330 -0.00272 Iteration 1 RMS(Cart)= 0.00014723 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 R2 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R3 2.48651 0.00002 -0.00002 0.00006 0.00004 2.48655 R4 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 R5 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R6 2.48651 0.00002 -0.00002 0.00006 0.00004 2.48655 R7 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R8 2.05323 0.00000 0.00001 -0.00003 -0.00001 2.05322 R9 2.90883 0.00001 0.00002 0.00001 0.00004 2.90887 R10 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R11 2.05323 0.00000 0.00001 -0.00003 -0.00001 2.05322 R12 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R13 2.02873 0.00000 -0.00001 0.00001 0.00000 2.02874 R14 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R15 2.02873 0.00000 -0.00001 0.00001 0.00000 2.02874 A1 1.98956 0.00000 -0.00002 0.00004 0.00001 1.98957 A2 2.07490 0.00000 0.00001 -0.00002 0.00000 2.07490 A3 2.21854 0.00000 0.00002 -0.00002 0.00000 2.21854 A4 1.98956 0.00000 -0.00002 0.00004 0.00001 1.98957 A5 2.07490 0.00000 0.00001 -0.00002 0.00000 2.07490 A6 2.21854 0.00000 0.00002 -0.00002 0.00000 2.21854 A7 1.87322 0.00000 0.00000 0.00001 0.00001 1.87323 A8 1.90535 0.00001 0.00000 0.00006 0.00006 1.90541 A9 2.03181 -0.00001 -0.00002 -0.00003 -0.00004 2.03177 A10 1.85049 0.00000 -0.00001 0.00000 -0.00001 1.85048 A11 1.88480 0.00000 -0.00003 0.00003 -0.00001 1.88479 A12 1.90940 0.00000 0.00007 -0.00007 0.00000 1.90939 A13 2.03181 -0.00001 -0.00002 -0.00003 -0.00004 2.03177 A14 1.87322 0.00000 0.00000 0.00001 0.00001 1.87323 A15 1.90535 0.00001 0.00000 0.00006 0.00006 1.90541 A16 1.88480 0.00000 -0.00003 0.00003 -0.00001 1.88479 A17 1.90940 0.00000 0.00007 -0.00007 0.00000 1.90939 A18 1.85049 0.00000 -0.00001 0.00000 -0.00001 1.85048 A19 2.13913 0.00000 -0.00002 0.00003 0.00002 2.13915 A20 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A21 2.02908 -0.00001 0.00004 -0.00008 -0.00004 2.02904 A22 2.13913 0.00000 -0.00002 0.00003 0.00002 2.13915 A23 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A24 2.02908 -0.00001 0.00004 -0.00008 -0.00004 2.02904 D1 3.09306 0.00000 0.00016 0.00019 0.00035 3.09341 D2 0.97981 0.00001 0.00022 0.00016 0.00038 0.98019 D3 -1.01850 0.00000 0.00024 0.00012 0.00036 -1.01815 D4 -0.02766 0.00000 -0.00015 0.00007 -0.00007 -0.02774 D5 -2.14091 0.00000 -0.00009 0.00005 -0.00004 -2.14096 D6 2.14396 0.00000 -0.00007 0.00001 -0.00007 2.14389 D7 3.12232 0.00000 -0.00009 -0.00003 -0.00012 3.12220 D8 -0.00123 -0.00001 -0.00027 -0.00009 -0.00036 -0.00159 D9 -0.04105 0.00001 0.00023 0.00009 0.00032 -0.04073 D10 3.11859 0.00000 0.00005 0.00003 0.00008 3.11867 D11 0.97981 0.00001 0.00022 0.00016 0.00038 0.98019 D12 -1.01850 0.00000 0.00024 0.00012 0.00036 -1.01815 D13 3.09306 0.00000 0.00016 0.00019 0.00035 3.09341 D14 -2.14091 0.00000 -0.00009 0.00005 -0.00004 -2.14096 D15 2.14396 0.00000 -0.00007 0.00001 -0.00007 2.14389 D16 -0.02766 0.00000 -0.00015 0.00007 -0.00007 -0.02774 D17 3.12232 0.00000 -0.00009 -0.00003 -0.00012 3.12220 D18 -0.00123 -0.00001 -0.00027 -0.00009 -0.00036 -0.00159 D19 -0.04105 0.00001 0.00023 0.00009 0.00032 -0.04073 D20 3.11859 0.00000 0.00005 0.00003 0.00008 3.11867 D21 1.32226 0.00001 0.00013 -0.00007 0.00007 1.32233 D22 -2.85383 0.00000 0.00009 -0.00005 0.00005 -2.85378 D23 -0.84729 0.00000 0.00010 -0.00007 0.00003 -0.84726 D24 -2.85383 0.00000 0.00009 -0.00005 0.00005 -2.85378 D25 -0.74674 0.00000 0.00005 -0.00003 0.00003 -0.74671 D26 1.25980 0.00000 0.00006 -0.00005 0.00001 1.25981 D27 -0.84729 0.00000 0.00010 -0.00007 0.00003 -0.84726 D28 1.25980 0.00000 0.00006 -0.00005 0.00001 1.25981 D29 -3.01685 0.00000 0.00006 -0.00007 -0.00001 -3.01686 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.682161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0771 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5148 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3158 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0877 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0865 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5393 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0877 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0865 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.9934 -DE/DX = 0.0 ! ! A2 A(3,1,11) 118.8829 -DE/DX = 0.0 ! ! A3 A(8,1,11) 127.1133 -DE/DX = 0.0 ! ! A4 A(4,2,5) 113.9934 -DE/DX = 0.0 ! ! A5 A(4,2,14) 118.8829 -DE/DX = 0.0 ! ! A6 A(5,2,14) 127.1133 -DE/DX = 0.0 ! ! A7 A(2,5,6) 107.3275 -DE/DX = 0.0 ! ! A8 A(2,5,7) 109.1686 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.4143 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.0251 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.9909 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.4003 -DE/DX = 0.0 ! ! A13 A(1,8,5) 116.4143 -DE/DX = 0.0 ! ! A14 A(1,8,9) 107.3275 -DE/DX = 0.0 ! ! A15 A(1,8,10) 109.1686 -DE/DX = 0.0 ! ! A16 A(5,8,9) 107.9909 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.4003 -DE/DX = 0.0 ! ! A18 A(9,8,10) 106.0251 -DE/DX = 0.0 ! ! A19 A(1,11,12) 122.5631 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.1716 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2578 -DE/DX = 0.0 ! ! A22 A(2,14,15) 122.5631 -DE/DX = 0.0 ! ! A23 A(2,14,16) 121.1716 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2578 -DE/DX = 0.0 ! ! D1 D(3,1,8,5) 177.2193 -DE/DX = 0.0 ! ! D2 D(3,1,8,9) 56.1391 -DE/DX = 0.0 ! ! D3 D(3,1,8,10) -58.3558 -DE/DX = 0.0 ! ! D4 D(11,1,8,5) -1.585 -DE/DX = 0.0 ! ! D5 D(11,1,8,9) -122.6652 -DE/DX = 0.0 ! ! D6 D(11,1,8,10) 122.8399 -DE/DX = 0.0 ! ! D7 D(3,1,11,12) 178.8959 -DE/DX = 0.0 ! ! D8 D(3,1,11,13) -0.0706 -DE/DX = 0.0 ! ! D9 D(8,1,11,12) -2.3517 -DE/DX = 0.0 ! ! D10 D(8,1,11,13) 178.6819 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 56.1391 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -58.3558 -DE/DX = 0.0 ! ! D13 D(4,2,5,8) 177.2193 -DE/DX = 0.0 ! ! D14 D(14,2,5,6) -122.6652 -DE/DX = 0.0 ! ! D15 D(14,2,5,7) 122.8399 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -1.585 -DE/DX = 0.0 ! ! D17 D(4,2,14,15) 178.8959 -DE/DX = 0.0 ! ! D18 D(4,2,14,16) -0.0706 -DE/DX = 0.0 ! ! D19 D(5,2,14,15) -2.3517 -DE/DX = 0.0 ! ! D20 D(5,2,14,16) 178.6819 -DE/DX = 0.0 ! ! D21 D(2,5,8,1) 75.7601 -DE/DX = 0.0 ! ! D22 D(2,5,8,9) -163.5125 -DE/DX = 0.0 ! ! D23 D(2,5,8,10) -48.5463 -DE/DX = 0.0 ! ! D24 D(6,5,8,1) -163.5125 -DE/DX = 0.0 ! ! D25 D(6,5,8,9) -42.7851 -DE/DX = 0.0 ! ! D26 D(6,5,8,10) 72.1811 -DE/DX = 0.0 ! ! D27 D(7,5,8,1) -48.5463 -DE/DX = 0.0 ! ! D28 D(7,5,8,9) 72.1811 -DE/DX = 0.0 ! ! D29 D(7,5,8,10) -172.8526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779447 1.758098 -0.958587 2 6 0 -0.940230 1.784169 0.968357 3 1 0 2.850017 1.805132 -1.067760 4 1 0 -2.008492 1.866743 1.079035 5 6 0 -0.327531 2.854507 0.088831 6 1 0 -0.609839 3.818109 0.506901 7 1 0 -0.782790 2.810161 -0.896719 8 6 0 1.204882 2.828874 -0.054206 9 1 0 1.521493 3.791256 -0.449920 10 1 0 1.657866 2.745489 0.929860 11 6 0 1.114099 0.829974 -1.612224 12 1 0 0.050887 0.718602 -1.533251 13 1 0 1.619416 0.127109 -2.247177 14 6 0 -0.308620 0.818025 1.600005 15 1 0 0.749986 0.670731 1.518029 16 1 0 -0.838904 0.119053 2.218686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.333233 0.000000 3 H 1.077149 4.302579 0.000000 4 H 4.302579 1.077149 5.312027 0.000000 5 C 2.595872 1.514791 3.540579 2.186735 0.000000 6 H 3.478504 2.111637 4.301423 2.468074 1.087662 7 H 2.770509 2.134468 3.773145 2.509179 1.086524 8 C 1.514791 2.595872 2.186735 3.540579 1.539287 9 H 2.111637 3.478504 2.468074 4.301423 2.141644 10 H 2.134468 2.770509 2.509179 3.773145 2.158939 11 C 1.315805 3.433679 2.064167 4.250686 3.011746 12 H 2.097311 2.894095 3.038480 3.518992 2.708586 13 H 2.084754 4.431399 2.391895 5.220319 4.084879 14 C 3.433679 1.315805 4.250686 2.064167 2.535993 15 H 2.894095 2.097311 3.518992 3.038480 2.823566 16 H 4.431399 2.084754 5.220319 2.391895 3.504354 6 7 8 9 10 6 H 0.000000 7 H 1.736669 0.000000 8 C 2.141644 2.158939 0.000000 9 H 2.336408 2.543992 1.087662 0.000000 10 H 2.543992 3.049159 1.086524 1.736669 0.000000 11 C 4.048654 2.833950 2.535993 3.207196 3.229097 12 H 3.769048 2.339831 2.823566 3.574561 3.571774 13 H 5.116445 3.846180 3.504354 4.082363 4.117154 14 C 3.207196 3.229097 3.011746 4.048654 2.833950 15 H 3.574561 3.571774 2.708586 3.769048 2.339831 16 H 4.082363 4.117154 4.084879 5.116445 3.846180 11 12 13 14 15 11 C 0.000000 12 H 1.071943 0.000000 13 H 1.073560 1.822043 0.000000 14 C 3.513215 3.155380 4.358382 0.000000 15 H 3.155380 3.130710 3.902335 1.071943 0.000000 16 H 4.358382 3.902335 5.097778 1.073560 1.822043 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 1.631651 -0.048753 0.339597 2 6 0 -1.631651 -0.048753 -0.339597 3 1 0 2.440539 0.016066 1.047940 4 1 0 -2.440539 0.016066 -1.047940 5 6 0 -0.574245 1.022046 -0.512439 6 1 0 -1.076131 1.985255 -0.454579 7 1 0 -0.162503 0.958166 -1.515895 8 6 0 0.574245 1.022046 0.512439 9 1 0 1.076131 1.985255 0.454579 10 1 0 0.162503 0.958166 1.515895 11 6 0 1.660485 -0.996101 -0.573115 12 1 0 0.878954 -1.125463 -1.295290 13 1 0 2.472113 -1.697178 -0.620881 14 6 0 -1.660485 -0.996101 0.573115 15 1 0 -0.878954 -1.125463 1.295290 16 1 0 -2.472113 -1.697178 0.620881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943438 2.5966866 2.1657076 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65809 -0.64874 -0.59782 Alpha occ. eigenvalues -- -0.58973 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29717 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36162 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39064 0.39234 0.40769 0.51505 0.52364 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90946 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07819 Alpha virt. eigenvalues -- 1.09173 1.09405 1.11297 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19444 1.21595 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40893 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44886 1.48462 1.51476 1.63183 1.65938 Alpha virt. eigenvalues -- 1.70903 1.78143 1.99486 2.04430 2.26751 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255908 0.003951 0.403815 -0.000068 -0.072130 0.003273 2 C 0.003951 5.255908 -0.000068 0.403815 0.268257 -0.050671 3 H 0.403815 -0.000068 0.465894 0.000000 0.002273 -0.000028 4 H -0.000068 0.403815 0.000000 0.465894 -0.042427 -0.000823 5 C -0.072130 0.268257 0.002273 -0.042427 5.429636 0.390271 6 H 0.003273 -0.050671 -0.000028 -0.000823 0.390271 0.506696 7 H -0.002278 -0.048618 0.000023 -0.000361 0.382906 -0.028474 8 C 0.268257 -0.072130 -0.042427 0.002273 0.257383 -0.041961 9 H -0.050671 0.003273 -0.000823 -0.000028 -0.041961 -0.003293 10 H -0.048618 -0.002278 -0.000361 0.000023 -0.042178 -0.001063 11 C 0.548269 -0.001534 -0.044975 0.000024 -0.003159 -0.000034 12 H -0.049628 0.001308 0.002265 0.000027 -0.001318 0.000093 13 H -0.052365 0.000007 -0.002728 0.000000 0.000014 0.000000 14 C -0.001534 0.548269 0.000024 -0.044975 -0.069819 0.001056 15 H 0.001308 -0.049628 0.000027 0.002265 -0.002900 0.000025 16 H 0.000007 -0.052365 0.000000 -0.002728 0.002538 -0.000058 7 8 9 10 11 12 1 C -0.002278 0.268257 -0.050671 -0.048618 0.548269 -0.049628 2 C -0.048618 -0.072130 0.003273 -0.002278 -0.001534 0.001308 3 H 0.000023 -0.042427 -0.000823 -0.000361 -0.044975 0.002265 4 H -0.000361 0.002273 -0.000028 0.000023 0.000024 0.000027 5 C 0.382906 0.257383 -0.041961 -0.042178 -0.003159 -0.001318 6 H -0.028474 -0.041961 -0.003293 -0.001063 -0.000034 0.000093 7 H 0.509675 -0.042178 -0.001063 0.003379 0.002153 0.000035 8 C -0.042178 5.429636 0.390271 0.382906 -0.069819 -0.002900 9 H -0.001063 0.390271 0.506696 -0.028474 0.001056 0.000025 10 H 0.003379 0.382906 -0.028474 0.509675 0.000875 0.000042 11 C 0.002153 -0.069819 0.001056 0.000875 5.202885 0.396639 12 H 0.000035 -0.002900 0.000025 0.000042 0.396639 0.455039 13 H -0.000044 0.002538 -0.000058 -0.000053 0.397008 -0.021464 14 C 0.000875 -0.003159 -0.000034 0.002153 -0.002604 0.001272 15 H 0.000042 -0.001318 0.000093 0.000035 0.001272 0.000022 16 H -0.000053 0.000014 0.000000 -0.000044 0.000034 0.000010 13 14 15 16 1 C -0.052365 -0.001534 0.001308 0.000007 2 C 0.000007 0.548269 -0.049628 -0.052365 3 H -0.002728 0.000024 0.000027 0.000000 4 H 0.000000 -0.044975 0.002265 -0.002728 5 C 0.000014 -0.069819 -0.002900 0.002538 6 H 0.000000 0.001056 0.000025 -0.000058 7 H -0.000044 0.000875 0.000042 -0.000053 8 C 0.002538 -0.003159 -0.001318 0.000014 9 H -0.000058 -0.000034 0.000093 0.000000 10 H -0.000053 0.002153 0.000035 -0.000044 11 C 0.397008 -0.002604 0.001272 0.000034 12 H -0.021464 0.001272 0.000022 0.000010 13 H 0.468720 0.000034 0.000010 0.000000 14 C 0.000034 5.202885 0.396639 0.397008 15 H 0.000010 0.396639 0.455039 -0.021464 16 H 0.000000 0.397008 -0.021464 0.468720 Mulliken charges: 1 1 C -0.207496 2 C -0.207496 3 H 0.217088 4 H 0.217088 5 C -0.457387 6 H 0.224990 7 H 0.223981 8 C -0.457387 9 H 0.224990 10 H 0.223981 11 C -0.428089 12 H 0.218533 13 H 0.208380 14 C -0.428089 15 H 0.218533 16 H 0.208380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009593 2 C 0.009593 5 C -0.008416 8 C -0.008416 11 C -0.001176 14 C -0.001176 Electronic spatial extent (au): = 654.9634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6936 YY= -38.4491 ZZ= -38.5004 XY= 0.0000 XZ= 2.1561 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1459 YY= 0.0986 ZZ= 0.0473 XY= 0.0000 XZ= 2.1561 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3597 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9958 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5483 YYZ= 0.0000 XYZ= 3.3120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6439 YYYY= -243.2383 ZZZZ= -130.5479 XXXY= 0.0000 XXXZ= 19.6771 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0552 ZZZY= 0.0000 XXYY= -117.4535 XXZZ= -111.0445 YYZZ= -63.4234 XXYZ= 0.0000 YYXZ= -4.3243 ZZXY= 0.0000 N-N= 2.237691623622D+02 E-N=-9.857963019991D+02 KE= 2.312702685774D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|AAC211|29-Oct-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.779 4470341,1.7580981864,-0.9585872758|C,-0.940230248,1.7841685568,0.96835 73402|H,2.8500167995,1.8051316768,-1.0677599647|H,-2.0084916389,1.8667 434317,1.0790345206|C,-0.3275309826,2.8545066679,0.0888306227|H,-0.609 8392732,3.8181085309,0.5069013822|H,-0.7827899822,2.8101608546,-0.8967 185293|C,1.2048818639,2.8288741719,-0.0542062931|H,1.5214926824,3.7912 555402,-0.4499200447|H,1.6578659186,2.7454886915,0.9298601409|C,1.1140 988262,0.829973908,-1.6122235642|H,0.0508865469,0.7186019435,-1.533250 926|H,1.6194161227,0.127109231,-2.2471774257|C,-0.3086197031,0.8180252 169,1.6000047718|H,0.7499856282,0.6707311239,1.5180294989|H,-0.8389042 845,0.119052678,2.2186859363||Version=EM64W-G09RevD.01|State=1-A|HF=-2 31.6877162|RMSD=4.596e-009|RMSF=1.330e-005|Dipole=0.0031925,0.1792485, 0.0020807|Quadrupole=1.5668884,0.0735218,-1.6404102,-0.026089,-0.04413 93,0.020679|PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 12:00:54 2013.