Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6028. 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 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimi sation\gauche5 optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- gauche5 optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.54723 0.2448 4.41292 H -8.25663 0.14455 3.6182 H -7.88494 0.42773 5.41162 C -6.221 0.14009 4.15459 H -5.5116 0.24034 4.94932 C -5.73495 -0.12319 2.71722 H -6.42739 0.3045 2.0226 H -5.66842 -1.17808 2.55081 C -4.34804 0.51621 2.51911 H -4.41457 1.5711 2.68552 H -4.01033 0.33328 1.52041 C -3.35144 -0.09935 3.51885 H -2.52946 0.48185 3.88142 C -3.51551 -1.37715 3.93941 H -4.3375 -1.95834 3.57685 H -2.82307 -1.80484 4.63404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.547226 0.244802 4.412924 2 1 0 -8.256634 0.144550 3.618198 3 1 0 -7.884939 0.427730 5.411617 4 6 0 -6.221003 0.140088 4.154592 5 1 0 -5.511595 0.240339 4.949319 6 6 0 -5.734949 -0.123193 2.717222 7 1 0 -6.427390 0.304500 2.022596 8 1 0 -5.668425 -1.178077 2.550805 9 6 0 -4.348042 0.516212 2.519107 10 1 0 -4.414566 1.571096 2.685523 11 1 0 -4.010329 0.333283 1.520414 12 6 0 -3.351444 -0.099346 3.518848 13 1 0 -2.529461 0.481850 3.881415 14 6 0 -3.515515 -1.377146 3.939413 15 1 0 -4.337499 -1.958341 3.576846 16 1 0 -2.823074 -1.804838 4.634039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 3.815302 4.203142 4.558768 2.732978 2.845902 11 H 4.569911 4.739981 5.492083 3.444314 3.744306 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 5.051401 5.743131 5.570061 3.717379 3.176770 14 C 4.371455 4.989684 4.951447 3.109335 2.760526 15 H 3.981861 4.447863 4.652317 2.878330 2.845414 16 H 5.154370 5.861367 5.586722 3.944430 3.392683 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.791962 2.272510 2.483995 14 C 2.827019 3.870547 2.569607 2.509019 3.327561 15 H 2.461623 3.450187 1.852819 2.691159 3.641061 16 H 3.870547 4.925447 3.581719 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555725 -0.428295 -0.142333 2 1 0 3.082694 0.219635 0.526540 3 1 0 3.091954 -1.153137 -0.718495 4 6 0 1.209141 -0.330884 -0.259754 5 1 0 0.682172 -0.978814 -0.928627 6 6 0 0.437372 0.712347 0.569488 7 1 0 1.064970 1.560061 0.749491 8 1 0 0.145170 0.280121 1.503672 9 6 0 -0.817117 1.157584 -0.204865 10 1 0 -0.524915 1.589809 -1.139048 11 1 0 -1.353346 1.882425 0.371297 12 6 0 -1.720389 -0.062491 -0.463934 13 1 0 -2.341474 -0.093067 -1.334692 14 6 0 -1.728638 -1.097432 0.410936 15 1 0 -1.107552 -1.066856 1.281693 16 1 0 -2.356236 -1.945146 0.230933 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6790853 2.1742033 1.8779982 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 221.3621149370 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= 9.04D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723301. 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) = -231.675096670 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -- -11.17884 -11.17084 -11.16672 -11.16488 -11.16043 Alpha occ. eigenvalues -- -11.15424 -1.10031 -1.03291 -0.96677 -0.87000 Alpha occ. eigenvalues -- -0.76605 -0.73921 -0.66760 -0.61970 -0.61121 Alpha occ. eigenvalues -- -0.58812 -0.55641 -0.52136 -0.49918 -0.47494 Alpha occ. eigenvalues -- -0.46744 -0.35938 -0.34292 Alpha virt. eigenvalues -- 0.16963 0.19204 0.28233 0.29255 0.30881 Alpha virt. eigenvalues -- 0.32217 0.33389 0.36652 0.37389 0.38662 Alpha virt. eigenvalues -- 0.39352 0.41456 0.43354 0.50307 0.51244 Alpha virt. eigenvalues -- 0.56924 0.59192 0.87829 0.90542 0.93931 Alpha virt. eigenvalues -- 0.96916 0.99329 1.00643 1.02426 1.05431 Alpha virt. eigenvalues -- 1.06356 1.08397 1.10198 1.11658 1.15789 Alpha virt. eigenvalues -- 1.18485 1.19448 1.32078 1.33733 1.34475 Alpha virt. eigenvalues -- 1.37190 1.38471 1.39636 1.42265 1.44066 Alpha virt. eigenvalues -- 1.45821 1.53240 1.56625 1.65571 1.68649 Alpha virt. eigenvalues -- 1.75507 1.82816 2.01404 2.06215 2.25907 Alpha virt. eigenvalues -- 2.54596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220818 0.399923 0.394761 0.535285 -0.036997 -0.085258 2 H 0.399923 0.468546 -0.019259 -0.054493 0.001866 -0.001287 3 H 0.394761 -0.019259 0.466604 -0.051315 -0.001199 0.002648 4 C 0.535285 -0.054493 -0.051315 5.307765 0.395350 0.275078 5 H -0.036997 0.001866 -0.001199 0.395350 0.423514 -0.030402 6 C -0.085258 -0.001287 0.002648 0.275078 -0.030402 5.453830 7 H 0.000018 0.001540 0.000059 -0.043655 0.001536 0.395478 8 H -0.001370 0.000305 -0.000063 -0.049710 0.001053 0.384804 9 C 0.002510 0.000015 -0.000076 -0.090493 -0.003959 0.254753 10 H 0.000115 0.000012 -0.000004 0.000158 0.000344 -0.042323 11 H -0.000039 0.000000 0.000000 0.003912 0.000078 -0.041410 12 C 0.000253 -0.000005 0.000001 -0.007439 0.003627 -0.081174 13 H 0.000002 0.000000 0.000000 0.000017 -0.000099 0.001981 14 C 0.000189 -0.000005 0.000001 -0.005358 0.002169 -0.016261 15 H 0.000018 -0.000003 0.000000 -0.000198 -0.000110 -0.002967 16 H 0.000001 0.000000 0.000000 -0.000046 0.000058 0.000147 7 8 9 10 11 12 1 C 0.000018 -0.001370 0.002510 0.000115 -0.000039 0.000253 2 H 0.001540 0.000305 0.000015 0.000012 0.000000 -0.000005 3 H 0.000059 -0.000063 -0.000076 -0.000004 0.000000 0.000001 4 C -0.043655 -0.049710 -0.090493 0.000158 0.003912 -0.007439 5 H 0.001536 0.001053 -0.003959 0.000344 0.000078 0.003627 6 C 0.395478 0.384804 0.254753 -0.042323 -0.041410 -0.081174 7 H 0.476695 -0.023027 -0.038675 -0.001807 -0.000969 0.003764 8 H -0.023027 0.507014 -0.045667 0.003367 -0.001582 -0.003345 9 C -0.038675 -0.045667 5.444440 0.384755 0.387660 0.271476 10 H -0.001807 0.003367 0.384755 0.498253 -0.022929 -0.046089 11 H -0.000969 -0.001582 0.387660 -0.022929 0.483816 -0.043130 12 C 0.003764 -0.003345 0.271476 -0.046089 -0.043130 5.310649 13 H -0.000026 -0.000020 -0.030359 -0.001650 0.000631 0.403109 14 C 0.000221 -0.001958 -0.086698 0.002863 -0.000339 0.530115 15 H 0.000139 0.001291 -0.002394 0.000042 0.000204 -0.053325 16 H -0.000001 0.000030 0.002506 -0.000041 -0.000061 -0.049270 13 14 15 16 1 C 0.000002 0.000189 0.000018 0.000001 2 H 0.000000 -0.000005 -0.000003 0.000000 3 H 0.000000 0.000001 0.000000 0.000000 4 C 0.000017 -0.005358 -0.000198 -0.000046 5 H -0.000099 0.002169 -0.000110 0.000058 6 C 0.001981 -0.016261 -0.002967 0.000147 7 H -0.000026 0.000221 0.000139 -0.000001 8 H -0.000020 -0.001958 0.001291 0.000030 9 C -0.030359 -0.086698 -0.002394 0.002506 10 H -0.001650 0.002863 0.000042 -0.000041 11 H 0.000631 -0.000339 0.000204 -0.000061 12 C 0.403109 0.530115 -0.053325 -0.049270 13 H 0.440613 -0.040138 0.001851 -0.001496 14 C -0.040138 5.246404 0.399760 0.394909 15 H 0.001851 0.399760 0.456248 -0.018291 16 H -0.001496 0.394909 -0.018291 0.457801 Mulliken charges: 1 1 C -0.430228 2 H 0.202845 3 H 0.207841 4 C -0.214858 5 H 0.243170 6 C -0.467636 7 H 0.228709 8 H 0.228878 9 C -0.449795 10 H 0.224934 11 H 0.234157 12 C -0.239216 13 H 0.225584 14 C -0.425873 15 H 0.217735 16 H 0.213755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019543 4 C 0.028312 6 C -0.010049 9 C 0.009296 12 C -0.013633 14 C 0.005617 Electronic spatial extent (au): = 708.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3259 Y= 0.3380 Z= -0.0369 Tot= 0.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7972 YY= -38.3389 ZZ= -38.5662 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8965 YY= 0.5619 ZZ= 0.3346 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0736 YYY= 1.1771 ZZZ= 0.1773 XYY= -2.4829 XXY= -2.5708 XXZ= -3.3743 XZZ= -2.5026 YZZ= -0.2301 YYZ= -0.1953 XYZ= 3.3274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.5498 YYYY= -209.9311 ZZZZ= -103.2301 XXXY= 3.4205 XXXZ= 16.9380 YYYX= 6.3634 YYYZ= 3.2251 ZZZX= 4.8900 ZZZY= -0.5328 XXYY= -137.1898 XXZZ= -128.7306 YYZZ= -51.8515 XXYZ= 10.2112 YYXZ= -3.7271 ZZXY= -1.2064 N-N= 2.213621149370D+02 E-N=-9.808733493303D+02 KE= 2.311578666079D+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 0.053688241 -0.002589823 -0.004376785 2 1 -0.005584719 0.000566322 0.001624123 3 1 -0.005578691 0.000221749 0.000327435 4 6 -0.060261754 0.002403888 -0.008792874 5 1 0.002281124 -0.001283603 -0.002768015 6 6 0.008025123 0.014671294 0.023419340 7 1 -0.007495202 0.001195940 -0.005918146 8 1 -0.003553070 -0.006399729 -0.005793557 9 6 0.006760697 -0.013029417 0.018821952 10 1 -0.000490318 0.010127090 -0.000787555 11 1 0.005313487 0.001581349 -0.010704056 12 6 -0.015835025 -0.048431560 0.001917757 13 1 0.001600470 0.003249889 -0.001294602 14 6 0.016641484 0.048353146 -0.012555711 15 1 0.005201561 -0.005649695 0.006285037 16 1 -0.000713408 -0.004986840 0.000595659 ------------------------------------------------------------------- Cartesian Forces: Max 0.060261754 RMS 0.017103134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042940211 RMS 0.012070519 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.41776755D-02 EMin= 2.36823998D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.24180374 RMS(Int)= 0.01265128 Iteration 2 RMS(Cart)= 0.01985614 RMS(Int)= 0.00071260 Iteration 3 RMS(Cart)= 0.00028038 RMS(Int)= 0.00069094 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00069094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00244 0.00000 0.00539 0.00539 2.02739 R2 2.02201 0.00210 0.00000 0.00464 0.00464 2.02664 R3 2.56096 -0.04222 0.00000 -0.06595 -0.06595 2.49500 R4 2.02201 -0.00066 0.00000 -0.00146 -0.00146 2.02054 R5 2.91018 -0.00829 0.00000 -0.02326 -0.02326 2.88692 R6 2.02201 0.00917 0.00000 0.02021 0.02021 2.04222 R7 2.02201 0.00699 0.00000 0.01541 0.01541 2.03741 R8 2.91018 0.01270 0.00000 0.03563 0.03563 2.94581 R9 2.02201 0.00989 0.00000 0.02180 0.02180 2.04381 R10 2.02201 0.01140 0.00000 0.02512 0.02512 2.04713 R11 2.91018 0.00417 0.00000 0.01169 0.01169 2.92187 R12 2.02201 0.00256 0.00000 0.00563 0.00563 2.02764 R13 2.56096 -0.03988 0.00000 -0.06231 -0.06231 2.49865 R14 2.02201 -0.00306 0.00000 -0.00674 -0.00674 2.01527 R15 2.02201 0.00192 0.00000 0.00423 0.00423 2.02624 A1 2.09440 -0.00707 0.00000 -0.03262 -0.03262 2.06178 A2 2.09440 0.00366 0.00000 0.01690 0.01690 2.11130 A3 2.09440 0.00341 0.00000 0.01572 0.01572 2.11011 A4 2.09440 -0.00264 0.00000 -0.00526 -0.00526 2.08913 A5 2.09440 0.01274 0.00000 0.04490 0.04490 2.13930 A6 2.09440 -0.01009 0.00000 -0.03964 -0.03964 2.05476 A7 1.91063 -0.00807 0.00000 -0.04292 -0.04238 1.86825 A8 1.91063 -0.00237 0.00000 0.01348 0.01147 1.92210 A9 1.91063 0.01774 0.00000 0.07121 0.07034 1.98098 A10 1.91063 -0.00036 0.00000 -0.02990 -0.03004 1.88060 A11 1.91063 -0.00433 0.00000 -0.02121 -0.02034 1.89030 A12 1.91063 -0.00261 0.00000 0.00933 0.00747 1.91811 A13 1.91063 -0.01330 0.00000 -0.04577 -0.04657 1.86406 A14 1.91063 -0.00796 0.00000 -0.01364 -0.01436 1.89628 A15 1.91063 0.04294 0.00000 0.16421 0.16344 2.07407 A16 1.91063 0.00385 0.00000 -0.02855 -0.03095 1.87969 A17 1.91063 -0.01078 0.00000 -0.02794 -0.02834 1.88230 A18 1.91063 -0.01475 0.00000 -0.04830 -0.05068 1.85995 A19 2.09440 -0.02159 0.00000 -0.07912 -0.07939 2.01500 A20 2.09440 0.03762 0.00000 0.13259 0.13232 2.22671 A21 2.09440 -0.01603 0.00000 -0.05347 -0.05375 2.04065 A22 2.09440 0.00960 0.00000 0.04430 0.04429 2.13869 A23 2.09440 -0.00012 0.00000 -0.00053 -0.00054 2.09385 A24 2.09440 -0.00949 0.00000 -0.04377 -0.04379 2.05061 D1 -3.14159 -0.00002 0.00000 -0.00019 -0.00019 3.14141 D2 0.00000 -0.00004 0.00000 -0.00071 -0.00071 -0.00071 D3 0.00000 -0.00007 0.00000 -0.00090 -0.00090 -0.00090 D4 3.14159 -0.00009 0.00000 -0.00142 -0.00142 3.14017 D5 0.52360 -0.00289 0.00000 -0.02548 -0.02512 0.49848 D6 -1.57080 0.00394 0.00000 0.02916 0.02951 -1.54129 D7 2.61799 -0.00228 0.00000 -0.03414 -0.03487 2.58313 D8 -2.61799 -0.00292 0.00000 -0.02601 -0.02563 -2.64363 D9 1.57080 0.00391 0.00000 0.02864 0.02899 1.59979 D10 -0.52360 -0.00230 0.00000 -0.03466 -0.03538 -0.55898 D11 -1.04720 -0.00075 0.00000 0.01691 0.01775 -1.02945 D12 3.14159 0.00755 0.00000 0.08826 0.08901 -3.05258 D13 1.04720 0.00419 0.00000 0.05522 0.05479 1.10198 D14 1.04720 -0.00242 0.00000 -0.00504 -0.00463 1.04257 D15 -1.04720 0.00588 0.00000 0.06632 0.06663 -0.98056 D16 3.14159 0.00252 0.00000 0.03327 0.03241 -3.10919 D17 3.14159 -0.00711 0.00000 -0.04893 -0.04881 3.09279 D18 1.04720 0.00119 0.00000 0.02243 0.02246 1.06966 D19 -1.04720 -0.00217 0.00000 -0.01062 -0.01177 -1.05897 D20 -2.61799 0.00144 0.00000 0.01674 0.01605 -2.60194 D21 0.52360 0.00380 0.00000 0.06230 0.06138 0.58498 D22 -0.52360 0.00484 0.00000 0.04413 0.04393 -0.47966 D23 2.61799 0.00720 0.00000 0.08969 0.08926 2.70725 D24 1.57080 -0.00607 0.00000 -0.03753 -0.03629 1.53451 D25 -1.57080 -0.00372 0.00000 0.00804 0.00904 -1.56176 D26 0.00000 -0.00120 0.00000 -0.02310 -0.02327 -0.02328 D27 -3.14159 -0.00184 0.00000 -0.03248 -0.03265 3.10895 D28 3.14159 0.00116 0.00000 0.02246 0.02263 -3.11897 D29 0.00000 0.00052 0.00000 0.01308 0.01325 0.01325 Item Value Threshold Converged? Maximum Force 0.042940 0.000450 NO RMS Force 0.012071 0.000300 NO Maximum Displacement 0.930839 0.001800 NO RMS Displacement 0.243018 0.001200 NO Predicted change in Energy=-1.917867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.716068 0.376881 4.350208 2 1 0 -8.402918 0.394723 3.526239 3 1 0 -8.103811 0.547222 5.335499 4 6 0 -6.429610 0.150849 4.157529 5 1 0 -5.763047 0.137737 4.993451 6 6 0 -5.836820 -0.098151 2.771731 7 1 0 -6.461147 0.425005 2.061500 8 1 0 -5.877892 -1.148956 2.533960 9 6 0 -4.376168 0.424068 2.617430 10 1 0 -4.401225 1.486605 2.817706 11 1 0 -4.067405 0.290223 1.587733 12 6 0 -3.265354 -0.197538 3.495146 13 1 0 -2.459259 0.461600 3.754063 14 6 0 -3.175592 -1.447482 3.916895 15 1 0 -3.915276 -2.182609 3.693875 16 1 0 -2.330495 -1.756664 4.499914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072850 0.000000 3 H 1.072454 1.840147 0.000000 4 C 1.320299 2.086131 2.085108 0.000000 5 H 2.070082 3.031117 2.400802 1.069226 0.000000 6 C 2.499764 2.719754 3.482623 1.527690 2.235425 7 H 2.610618 2.432458 3.665017 2.114117 3.027573 8 H 3.000970 3.121428 3.959842 2.151711 2.778104 9 C 3.762935 4.128136 4.615018 2.581314 2.766025 10 H 3.816836 4.208060 4.575027 2.773755 2.899633 11 H 4.577283 4.750305 5.514016 3.493321 3.807541 12 C 4.568364 5.171683 5.229937 3.251560 2.931859 13 H 5.291182 5.948399 5.862529 4.002879 3.543442 14 C 4.912431 5.556192 5.502602 3.633346 3.219754 15 H 4.629015 5.177805 5.262199 3.461485 3.238389 16 H 5.794723 6.515430 6.271943 4.534157 3.951550 6 7 8 9 10 6 C 0.000000 7 H 1.080696 0.000000 8 H 1.078152 1.743776 0.000000 9 C 1.558854 2.157822 2.176361 0.000000 10 H 2.138808 2.437646 3.034343 1.081538 0.000000 11 H 2.164143 2.443895 2.498889 1.083293 1.748027 12 C 2.673135 3.557527 2.941842 1.546185 2.141370 13 H 3.561772 4.345252 3.971095 2.228875 2.387181 14 C 3.195971 4.212311 3.050255 2.575401 3.364411 15 H 2.981215 3.993214 2.503138 2.857607 3.803544 16 H 4.246363 5.269518 4.101013 3.533286 4.199588 11 12 13 14 15 11 H 0.000000 12 C 2.125894 0.000000 13 H 2.703422 1.072981 0.000000 14 C 3.039728 1.322229 2.045542 0.000000 15 H 3.251750 2.098190 3.019181 1.066435 0.000000 16 H 3.960732 2.077112 2.343836 1.072237 1.828294 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 2.701566 -0.475412 -0.135179 2 1 0 3.263163 0.222744 0.454900 3 1 0 3.239840 -1.232755 -0.670764 4 6 0 1.384725 -0.405328 -0.200034 5 1 0 0.845297 -1.111572 -0.794578 6 6 0 0.579731 0.655830 0.548140 7 1 0 1.216641 1.522892 0.650381 8 1 0 0.337340 0.307335 1.539205 9 6 0 -0.720541 1.088329 -0.195005 10 1 0 -0.416405 1.473652 -1.158723 11 1 0 -1.179633 1.901111 0.354671 12 6 0 -1.828246 0.036263 -0.433406 13 1 0 -2.413521 0.176125 -1.321764 14 6 0 -2.161205 -0.975769 0.349679 15 1 0 -1.653552 -1.184740 1.263956 16 1 0 -2.975357 -1.618261 0.077553 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197797 1.8229737 1.6278604 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 216.0263602341 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.001761 0.008078 0.031340 Ang= -3.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722975. 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) = -231.684989472 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009703787 -0.000746447 0.000839128 2 1 -0.003262859 0.001110428 0.001045671 3 1 -0.002977238 -0.000043382 -0.000688280 4 6 -0.005113462 0.000204897 -0.007824050 5 1 0.004445934 -0.001813727 0.001534028 6 6 0.008460073 0.001775841 0.012182121 7 1 0.000923726 -0.000657058 -0.005000525 8 1 0.000354502 -0.005360186 -0.000130524 9 6 0.003884415 -0.002865255 0.008293349 10 1 0.002267915 0.002577468 -0.001220172 11 1 -0.000911687 0.002079946 -0.003160429 12 6 -0.011942243 -0.006573914 -0.000990139 13 1 -0.000463105 0.005141636 -0.001397477 14 6 -0.001396414 0.012380885 -0.004245952 15 1 -0.003725610 -0.004338730 0.000478461 16 1 -0.000247734 -0.002872403 0.000284791 ------------------------------------------------------------------- Cartesian Forces: Max 0.012380885 RMS 0.004697860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019028645 RMS 0.004604702 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.89D-03 DEPred=-1.92D-02 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0916D+00 Trust test= 5.16D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01237 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03370 Eigenvalues --- 0.03957 0.05274 0.05438 0.09382 0.10164 Eigenvalues --- 0.12862 0.13426 0.15261 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21237 0.22005 Eigenvalues --- 0.22030 0.26191 0.28328 0.28519 0.35922 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40187 Eigenvalues --- 0.52123 0.54108 RFO step: Lambda=-4.28270252D-03 EMin= 2.36375974D-03 Quartic linear search produced a step of -0.22442. Iteration 1 RMS(Cart)= 0.14007262 RMS(Int)= 0.00484634 Iteration 2 RMS(Cart)= 0.00748598 RMS(Int)= 0.00018007 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00017904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00130 -0.00121 0.00481 0.00360 2.03099 R2 2.02664 0.00044 -0.00104 0.00273 0.00169 2.02833 R3 2.49500 -0.00315 0.01480 -0.03121 -0.01641 2.47860 R4 2.02054 0.00399 0.00033 0.00767 0.00800 2.02854 R5 2.88692 -0.00592 0.00522 -0.02477 -0.01955 2.86736 R6 2.04222 0.00243 -0.00454 0.01298 0.00844 2.05066 R7 2.03741 0.00524 -0.00346 0.01688 0.01342 2.05083 R8 2.94581 -0.00970 -0.00800 -0.01244 -0.02043 2.92537 R9 2.04381 0.00225 -0.00489 0.01323 0.00834 2.05215 R10 2.04713 0.00249 -0.00564 0.01502 0.00938 2.05651 R11 2.92187 -0.01760 -0.00262 -0.04282 -0.04544 2.87642 R12 2.02764 0.00247 -0.00126 0.00732 0.00606 2.03370 R13 2.49865 -0.00636 0.01398 -0.03433 -0.02035 2.47830 R14 2.01527 0.00547 0.00151 0.00865 0.01016 2.02543 R15 2.02624 0.00079 -0.00095 0.00329 0.00234 2.02858 A1 2.06178 -0.00427 0.00732 -0.03144 -0.02412 2.03765 A2 2.11130 0.00247 -0.00379 0.01752 0.01373 2.12503 A3 2.11011 0.00180 -0.00353 0.01392 0.01040 2.12051 A4 2.08913 0.00020 0.00118 0.00195 0.00311 2.09224 A5 2.13930 0.00528 -0.01008 0.03480 0.02470 2.16400 A6 2.05476 -0.00548 0.00890 -0.03676 -0.02789 2.02687 A7 1.86825 0.00523 0.00951 0.02592 0.03537 1.90362 A8 1.92210 0.00040 -0.00257 -0.01016 -0.01246 1.90965 A9 1.98098 -0.00536 -0.01579 0.00456 -0.01116 1.96981 A10 1.88060 -0.00094 0.00674 -0.00526 0.00154 1.88213 A11 1.89030 -0.00120 0.00456 -0.01065 -0.00625 1.88405 A12 1.91811 0.00209 -0.00168 -0.00419 -0.00567 1.91243 A13 1.86406 0.00795 0.01045 0.01786 0.02861 1.89267 A14 1.89628 0.00329 0.00322 -0.00584 -0.00262 1.89366 A15 2.07407 -0.01903 -0.03668 -0.01053 -0.04704 2.02703 A16 1.87969 -0.00361 0.00695 -0.00726 0.00007 1.87975 A17 1.88230 0.00432 0.00636 0.00107 0.00783 1.89013 A18 1.85995 0.00779 0.01137 0.00430 0.01582 1.87577 A19 2.01500 -0.00115 0.01782 -0.03842 -0.02091 1.99410 A20 2.22671 -0.00733 -0.02969 0.02370 -0.00630 2.22041 A21 2.04065 0.00849 0.01206 0.01626 0.02801 2.06866 A22 2.13869 -0.00018 -0.00994 0.01444 0.00445 2.14314 A23 2.09385 0.00290 0.00012 0.01356 0.01363 2.10748 A24 2.05061 -0.00271 0.00983 -0.02786 -0.01809 2.03252 D1 3.14141 -0.00026 0.00004 -0.00354 -0.00343 3.13797 D2 -0.00071 -0.00055 0.00016 -0.01678 -0.01669 -0.01740 D3 -0.00090 -0.00023 0.00020 -0.00274 -0.00247 -0.00337 D4 3.14017 -0.00052 0.00032 -0.01598 -0.01573 3.12444 D5 0.49848 0.00044 0.00564 -0.06740 -0.06189 0.43659 D6 -1.54129 -0.00160 -0.00662 -0.07044 -0.07711 -1.61840 D7 2.58313 -0.00073 0.00782 -0.06048 -0.05260 2.53052 D8 -2.64363 0.00016 0.00575 -0.08039 -0.07468 -2.71831 D9 1.59979 -0.00189 -0.00651 -0.08343 -0.08990 1.50989 D10 -0.55898 -0.00102 0.00794 -0.07347 -0.06539 -0.62438 D11 -1.02945 -0.00054 -0.00398 -0.05446 -0.05847 -1.08792 D12 -3.05258 -0.00212 -0.01998 -0.05239 -0.07241 -3.12499 D13 1.10198 -0.00144 -0.01230 -0.04542 -0.05781 1.04418 D14 1.04257 0.00190 0.00104 -0.02640 -0.02534 1.01723 D15 -0.98056 0.00032 -0.01495 -0.02433 -0.03928 -1.01984 D16 -3.10919 0.00099 -0.00727 -0.01737 -0.02467 -3.13386 D17 3.09279 0.00124 0.01095 -0.04125 -0.03022 3.06257 D18 1.06966 -0.00034 -0.00504 -0.03918 -0.04416 1.02550 D19 -1.05897 0.00033 0.00264 -0.03221 -0.02955 -1.08852 D20 -2.60194 -0.00142 -0.00360 -0.11360 -0.11740 -2.71934 D21 0.58498 -0.00198 -0.01377 -0.15594 -0.16935 0.41563 D22 -0.47966 -0.00070 -0.00986 -0.09617 -0.10624 -0.58590 D23 2.70725 -0.00126 -0.02003 -0.13851 -0.15819 2.54907 D24 1.53451 0.00109 0.00814 -0.10190 -0.09420 1.44031 D25 -1.56176 0.00053 -0.00203 -0.14424 -0.14615 -1.70791 D26 -0.02328 -0.00084 0.00522 -0.00445 0.00118 -0.02210 D27 3.10895 -0.00013 0.00733 0.01362 0.02135 3.13030 D28 -3.11897 -0.00118 -0.00508 -0.04611 -0.05160 3.11262 D29 0.01325 -0.00047 -0.00297 -0.02804 -0.03142 -0.01817 Item Value Threshold Converged? Maximum Force 0.019029 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.466346 0.001800 NO RMS Displacement 0.142855 0.001200 NO Predicted change in Energy=-2.389259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.617517 0.313201 4.384455 2 1 0 -8.346195 0.437112 3.604214 3 1 0 -7.970801 0.402641 5.394040 4 6 0 -6.357267 0.064999 4.118923 5 1 0 -5.654219 -0.050066 4.921914 6 6 0 -5.801319 -0.093776 2.716054 7 1 0 -6.438410 0.441517 2.019524 8 1 0 -5.814344 -1.143114 2.439476 9 6 0 -4.363935 0.462695 2.572188 10 1 0 -4.386603 1.529324 2.774855 11 1 0 -4.043364 0.328563 1.540904 12 6 0 -3.306930 -0.171079 3.465483 13 1 0 -2.456405 0.459125 3.659466 14 6 0 -3.337747 -1.365450 4.006277 15 1 0 -4.162056 -2.038765 3.879996 16 1 0 -2.524976 -1.713415 4.615108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074756 0.000000 3 H 1.073347 1.829095 0.000000 4 C 1.311617 2.087876 2.084086 0.000000 5 H 2.067695 3.036512 2.407155 1.073458 0.000000 6 C 2.499553 2.747191 3.482053 1.517343 2.211191 7 H 2.645686 2.480102 3.706359 2.134438 3.046388 8 H 3.025761 3.203747 3.971035 2.138889 2.717148 9 C 3.727258 4.113894 4.579950 2.554198 2.729280 10 H 3.809011 4.190361 4.579958 2.798979 2.951472 11 H 4.567339 4.773194 5.502445 3.474161 3.764232 12 C 4.433982 5.077729 5.079387 3.128462 2.765068 13 H 5.213826 5.890090 5.781047 3.947552 3.475495 14 C 4.612734 5.338111 5.149487 3.343109 2.816855 15 H 4.210277 4.869603 4.770674 3.049895 2.695749 16 H 5.485831 6.287548 5.894186 4.253870 3.557109 6 7 8 9 10 6 C 0.000000 7 H 1.085163 0.000000 8 H 1.085254 1.754103 0.000000 9 C 1.548041 2.146936 2.167930 0.000000 10 H 2.153911 2.442081 3.048417 1.085949 0.000000 11 H 2.156329 2.445011 2.471768 1.088257 1.755640 12 C 2.605686 3.503176 2.878310 1.522138 2.129326 13 H 3.519116 4.306516 3.915521 2.195645 2.377715 14 C 3.057944 4.102003 2.939019 2.540037 3.316054 15 H 2.797307 3.846420 2.367983 2.829915 3.742060 16 H 4.118745 5.166794 3.984791 3.505816 4.167438 11 12 13 14 15 11 H 0.000000 12 C 2.120373 0.000000 13 H 2.650243 1.076187 0.000000 14 C 3.073376 1.311461 2.055752 0.000000 15 H 3.330117 2.095546 3.032710 1.071814 0.000000 16 H 3.990727 2.076509 2.374423 1.073476 1.823807 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 2.608336 -0.471139 -0.179720 2 1 0 3.231604 0.265189 0.294052 3 1 0 3.108837 -1.281244 -0.675000 4 6 0 1.299679 -0.386413 -0.155730 5 1 0 0.706220 -1.137259 -0.641886 6 6 0 0.534046 0.720613 0.544720 7 1 0 1.165967 1.600118 0.613452 8 1 0 0.289666 0.407096 1.554552 9 6 0 -0.761564 1.121261 -0.201809 10 1 0 -0.489258 1.507129 -1.179685 11 1 0 -1.242711 1.926759 0.349528 12 6 0 -1.793315 0.018701 -0.393526 13 1 0 -2.458581 0.175492 -1.224800 14 6 0 -1.937499 -1.066974 0.327897 15 1 0 -1.297224 -1.304255 1.154050 16 1 0 -2.712617 -1.775316 0.104747 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9998261 2.0118529 1.7347496 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 219.1861308017 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001866 -0.006988 -0.012734 Ang= 1.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723119. 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) = -231.687713125 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.004847127 0.001930220 0.001307367 2 1 -0.000983977 0.000269192 0.000655661 3 1 -0.000967931 0.000203944 -0.000267410 4 6 0.005156075 -0.000182432 -0.003157004 5 1 0.000292310 -0.000741067 -0.000119204 6 6 0.002876130 0.000546402 0.003459810 7 1 -0.000390379 -0.002558027 -0.000606032 8 1 0.000498586 -0.000316978 -0.000739938 9 6 0.000881187 -0.002108203 0.002020363 10 1 0.000282076 -0.000540751 -0.001310267 11 1 -0.000649065 0.002907979 0.000013874 12 6 -0.002846913 0.008334200 -0.001364976 13 1 0.001179725 -0.000362838 -0.001819194 14 6 0.000326269 -0.004958645 0.002367633 15 1 -0.000407162 -0.001199891 -0.000387572 16 1 -0.000399805 -0.001223104 -0.000053113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008334200 RMS 0.002214671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007528485 RMS 0.001593148 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= -2.72D-03 DEPred=-2.39D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2581D+00 Trust test= 1.14D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00238 0.00285 0.01257 0.01332 Eigenvalues --- 0.02678 0.02681 0.02682 0.02733 0.03584 Eigenvalues --- 0.04035 0.05294 0.05469 0.09249 0.09762 Eigenvalues --- 0.12921 0.13323 0.15097 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16172 0.21411 0.22011 Eigenvalues --- 0.22323 0.26029 0.28163 0.28520 0.30942 Eigenvalues --- 0.36902 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37417 Eigenvalues --- 0.53961 0.60661 RFO step: Lambda=-2.45338786D-03 EMin= 2.10749636D-03 Quartic linear search produced a step of -0.00416. Iteration 1 RMS(Cart)= 0.11544107 RMS(Int)= 0.00380582 Iteration 2 RMS(Cart)= 0.00756342 RMS(Int)= 0.00016796 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00016709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 0.00022 -0.00001 0.00166 0.00165 2.03264 R2 2.02833 0.00008 -0.00001 0.00074 0.00073 2.02906 R3 2.47860 0.00733 0.00007 0.00762 0.00769 2.48628 R4 2.02854 0.00018 -0.00003 0.00283 0.00280 2.03134 R5 2.86736 -0.00081 0.00008 -0.00863 -0.00855 2.85881 R6 2.05066 -0.00064 -0.00004 0.00100 0.00097 2.05163 R7 2.05083 0.00049 -0.00006 0.00531 0.00525 2.05609 R8 2.92537 -0.00116 0.00008 -0.00965 -0.00957 2.91581 R9 2.05215 -0.00078 -0.00003 0.00063 0.00060 2.05274 R10 2.05651 -0.00056 -0.00004 0.00151 0.00147 2.05798 R11 2.87642 -0.00247 0.00019 -0.02156 -0.02137 2.85506 R12 2.03370 0.00039 -0.00003 0.00282 0.00280 2.03649 R13 2.47830 0.00753 0.00008 0.00680 0.00688 2.48519 R14 2.02543 0.00111 -0.00004 0.00579 0.00575 2.03119 R15 2.02858 0.00006 -0.00001 0.00088 0.00087 2.02945 A1 2.03765 -0.00150 0.00010 -0.01620 -0.01610 2.02155 A2 2.12503 0.00092 -0.00006 0.00960 0.00955 2.13457 A3 2.12051 0.00057 -0.00004 0.00659 0.00655 2.12706 A4 2.09224 -0.00004 -0.00001 0.00145 0.00143 2.09367 A5 2.16400 0.00094 -0.00010 0.01172 0.01161 2.17561 A6 2.02687 -0.00089 0.00012 -0.01307 -0.01297 2.01390 A7 1.90362 -0.00081 -0.00015 0.00183 0.00169 1.90532 A8 1.90965 0.00107 0.00005 0.01147 0.01151 1.92116 A9 1.96981 0.00052 0.00005 0.00289 0.00292 1.97273 A10 1.88213 -0.00075 -0.00001 -0.01471 -0.01472 1.86741 A11 1.88405 0.00053 0.00003 -0.00159 -0.00158 1.88247 A12 1.91243 -0.00063 0.00002 -0.00100 -0.00103 1.91141 A13 1.89267 0.00082 -0.00012 0.01533 0.01529 1.90796 A14 1.89366 0.00067 0.00001 -0.00132 -0.00132 1.89234 A15 2.02703 -0.00241 0.00020 -0.01916 -0.01894 2.00809 A16 1.87975 -0.00148 0.00000 -0.01989 -0.01989 1.85986 A17 1.89013 0.00154 -0.00003 0.01720 0.01723 1.90736 A18 1.87577 0.00084 -0.00007 0.00678 0.00664 1.88241 A19 1.99410 0.00090 0.00009 -0.00353 -0.00415 1.98994 A20 2.22041 -0.00237 0.00003 -0.01077 -0.01146 2.20895 A21 2.06866 0.00148 -0.00012 0.01469 0.01384 2.08250 A22 2.14314 -0.00029 -0.00002 0.00018 0.00010 2.14324 A23 2.10748 0.00141 -0.00006 0.01227 0.01215 2.11963 A24 2.03252 -0.00111 0.00008 -0.01226 -0.01224 2.02028 D1 3.13797 -0.00015 0.00001 -0.00889 -0.00889 3.12908 D2 -0.01740 0.00004 0.00007 -0.00037 -0.00029 -0.01768 D3 -0.00337 -0.00007 0.00001 -0.00623 -0.00624 -0.00961 D4 3.12444 0.00011 0.00007 0.00228 0.00236 3.12681 D5 0.43659 -0.00107 0.00026 -0.13642 -0.13616 0.30044 D6 -1.61840 -0.00031 0.00032 -0.12634 -0.12598 -1.74438 D7 2.53052 -0.00062 0.00022 -0.13531 -0.13510 2.39542 D8 -2.71831 -0.00089 0.00031 -0.12810 -0.12781 -2.84611 D9 1.50989 -0.00012 0.00037 -0.11802 -0.11764 1.39225 D10 -0.62438 -0.00044 0.00027 -0.12699 -0.12675 -0.75113 D11 -1.08792 0.00069 0.00024 0.15127 0.15151 -0.93641 D12 -3.12499 0.00164 0.00030 0.16725 0.16758 -2.95741 D13 1.04418 0.00168 0.00024 0.17257 0.17278 1.21696 D14 1.01723 0.00037 0.00011 0.15429 0.15439 1.17161 D15 -1.01984 0.00132 0.00016 0.17027 0.17045 -0.84939 D16 -3.13386 0.00135 0.00010 0.17559 0.17565 -2.95821 D17 3.06257 -0.00058 0.00013 0.13528 0.13542 -3.08520 D18 1.02550 0.00037 0.00018 0.15127 0.15149 1.17699 D19 -1.08852 0.00041 0.00012 0.15658 0.15669 -0.93183 D20 -2.71934 -0.00103 0.00049 -0.08769 -0.08704 -2.80639 D21 0.41563 0.00024 0.00070 -0.01582 -0.01526 0.40036 D22 -0.58590 -0.00042 0.00044 -0.06737 -0.06680 -0.65270 D23 2.54907 0.00085 0.00066 0.00451 0.00498 2.55405 D24 1.44031 -0.00093 0.00039 -0.07831 -0.07775 1.36256 D25 -1.70791 0.00034 0.00061 -0.00644 -0.00597 -1.71387 D26 -0.02210 -0.00015 0.00000 -0.02783 -0.02803 -0.05013 D27 3.13030 -0.00095 -0.00009 -0.04864 -0.04893 3.08136 D28 3.11262 0.00117 0.00021 0.04669 0.04711 -3.12345 D29 -0.01817 0.00037 0.00013 0.02588 0.02621 0.00804 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.354078 0.001800 NO RMS Displacement 0.116359 0.001200 NO Predicted change in Energy=-1.663820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.662514 0.394326 4.341057 2 1 0 -8.355842 0.526481 3.529389 3 1 0 -8.062420 0.541827 5.326563 4 6 0 -6.401516 0.075044 4.143649 5 1 0 -5.738375 -0.036407 4.982289 6 6 0 -5.777240 -0.165085 2.786729 7 1 0 -6.420522 0.254147 2.019187 8 1 0 -5.705032 -1.233226 2.592617 9 6 0 -4.383546 0.480721 2.640676 10 1 0 -4.448396 1.535810 2.890781 11 1 0 -4.087502 0.427416 1.594009 12 6 0 -3.291509 -0.161052 3.464201 13 1 0 -2.428905 0.467178 3.614559 14 6 0 -3.281055 -1.391277 3.928890 15 1 0 -4.103440 -2.070623 3.796644 16 1 0 -2.434275 -1.781770 4.461638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 H 1.073733 1.821035 0.000000 4 C 1.315685 2.097737 2.091834 0.000000 5 H 2.073408 3.046128 2.419517 1.074939 0.000000 6 C 2.506618 2.771100 3.488915 1.512817 2.199671 7 H 2.636906 2.469886 3.703690 2.132083 3.054459 8 H 3.088317 3.316761 4.022754 2.145311 2.672830 9 C 3.694644 4.070754 4.555418 2.548668 2.754294 10 H 3.706325 4.085914 4.470146 2.741933 2.917245 11 H 4.508667 4.687668 5.453900 3.461141 3.797493 12 C 4.492551 5.111206 5.169528 3.192106 2.882236 13 H 5.284295 5.927845 5.888380 4.026828 3.616196 14 C 4.749257 5.439748 5.343391 3.454490 2.997290 15 H 4.363412 4.989920 4.983881 3.163140 2.866496 16 H 5.664310 6.423555 6.150057 4.391796 3.772857 6 7 8 9 10 6 C 0.000000 7 H 1.085674 0.000000 8 H 1.088034 1.747291 0.000000 9 C 1.542978 2.141695 2.164775 0.000000 10 H 2.160948 2.508310 3.055421 1.086265 0.000000 11 H 2.151477 2.377768 2.524154 1.089035 1.743674 12 C 2.576402 3.471481 2.781063 1.510831 2.132262 13 H 3.506623 4.303905 3.829980 2.183861 2.396700 14 C 3.006496 4.026244 2.772413 2.525739 3.317860 15 H 2.729947 3.732664 2.171638 2.814974 3.734427 16 H 4.073623 5.099087 3.806834 3.497773 4.186957 11 12 13 14 15 11 H 0.000000 12 C 2.116015 0.000000 13 H 2.614412 1.077667 0.000000 14 C 3.067519 1.315104 2.068530 0.000000 15 H 3.330474 2.101479 3.045925 1.074857 0.000000 16 H 3.979567 2.087212 2.403193 1.073937 1.819825 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 2.659451 -0.404500 -0.190036 2 1 0 3.245664 0.329545 0.333897 3 1 0 3.214652 -1.139684 -0.741543 4 6 0 1.344054 -0.403889 -0.162544 5 1 0 0.795362 -1.148911 -0.709695 6 6 0 0.500208 0.588499 0.606681 7 1 0 1.109266 1.449179 0.865460 8 1 0 0.161915 0.145757 1.541216 9 6 0 -0.717525 1.094300 -0.194613 10 1 0 -0.381541 1.483591 -1.151451 11 1 0 -1.159712 1.931671 0.343232 12 6 0 -1.801908 0.068152 -0.426444 13 1 0 -2.470584 0.311848 -1.235672 14 6 0 -2.026291 -1.010448 0.291729 15 1 0 -1.405461 -1.297396 1.120915 16 1 0 -2.857503 -1.658285 0.085011 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4772133 1.9275329 1.7133861 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 218.9222138544 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.025755 0.006589 0.004780 Ang= -3.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688758046 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.001488754 0.001379302 -0.000147522 2 1 0.000811358 -0.000547264 -0.000151824 3 1 0.000687295 0.000089380 0.000120611 4 6 0.002627156 -0.000677660 -0.000212240 5 1 -0.000439374 -0.000940768 0.000533957 6 6 -0.003129935 0.001519303 -0.003511473 7 1 -0.001080157 -0.001712683 0.000514835 8 1 0.000006740 0.002073003 0.000530876 9 6 -0.002030882 0.000025016 -0.000544963 10 1 -0.000876241 -0.001022210 0.000400592 11 1 0.000225471 0.000810859 0.000656603 12 6 0.003930521 0.001874669 -0.002045033 13 1 0.000022086 -0.001588382 0.001350250 14 6 -0.000109439 -0.003175360 0.001641420 15 1 0.001180671 0.001147627 0.000584880 16 1 -0.000336517 0.000745170 0.000279032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930521 RMS 0.001438900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798119 RMS 0.001222434 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-1.66D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7945D+00 Trust test= 6.28D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00232 0.00437 0.01266 0.01602 Eigenvalues --- 0.02681 0.02681 0.02704 0.02775 0.03719 Eigenvalues --- 0.04292 0.05236 0.05341 0.09311 0.09628 Eigenvalues --- 0.12883 0.13187 0.15409 0.15999 0.16000 Eigenvalues --- 0.16006 0.16085 0.16261 0.21644 0.22111 Eigenvalues --- 0.23252 0.25999 0.28169 0.28673 0.33038 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37328 0.37984 Eigenvalues --- 0.54078 0.56458 RFO step: Lambda=-1.08703077D-03 EMin= 1.78351040D-03 Quartic linear search produced a step of -0.13812. Iteration 1 RMS(Cart)= 0.09261501 RMS(Int)= 0.00471237 Iteration 2 RMS(Cart)= 0.00695748 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00003128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 -0.00048 -0.00023 -0.00042 -0.00065 2.03199 R2 2.02906 -0.00013 -0.00010 0.00002 -0.00008 2.02898 R3 2.48628 0.00019 -0.00106 0.00356 0.00250 2.48878 R4 2.03134 0.00024 -0.00039 0.00113 0.00074 2.03208 R5 2.85881 -0.00089 0.00118 -0.00532 -0.00414 2.85467 R6 2.05163 -0.00039 -0.00013 -0.00058 -0.00071 2.05091 R7 2.05609 -0.00213 -0.00073 -0.00282 -0.00354 2.05254 R8 2.91581 0.00110 0.00132 0.00106 0.00238 2.91818 R9 2.05274 -0.00085 -0.00008 -0.00168 -0.00176 2.05098 R10 2.05798 -0.00061 -0.00020 -0.00079 -0.00099 2.05698 R11 2.85506 0.00480 0.00295 0.00731 0.01026 2.86532 R12 2.03649 -0.00072 -0.00039 -0.00060 -0.00099 2.03551 R13 2.48519 0.00209 -0.00095 0.00636 0.00541 2.49059 R14 2.03119 -0.00170 -0.00079 -0.00192 -0.00272 2.02847 R15 2.02945 -0.00040 -0.00012 -0.00053 -0.00065 2.02879 A1 2.02155 0.00098 0.00222 -0.00137 0.00085 2.02240 A2 2.13457 -0.00065 -0.00132 0.00046 -0.00086 2.13372 A3 2.12706 -0.00033 -0.00090 0.00091 0.00001 2.12706 A4 2.09367 -0.00007 -0.00020 -0.00056 -0.00077 2.09290 A5 2.17561 -0.00077 -0.00160 0.00161 0.00000 2.17560 A6 2.01390 0.00084 0.00179 -0.00101 0.00078 2.01468 A7 1.90532 0.00061 -0.00023 0.00196 0.00175 1.90707 A8 1.92116 0.00062 -0.00159 0.00153 -0.00008 1.92108 A9 1.97273 -0.00327 -0.00040 -0.00805 -0.00845 1.96428 A10 1.86741 -0.00087 0.00203 -0.01037 -0.00835 1.85906 A11 1.88247 0.00218 0.00022 0.01546 0.01569 1.89816 A12 1.91141 0.00087 0.00014 -0.00046 -0.00034 1.91107 A13 1.90796 -0.00176 -0.00211 -0.00943 -0.01152 1.89645 A14 1.89234 -0.00038 0.00018 0.00467 0.00472 1.89705 A15 2.00809 0.00340 0.00262 0.01186 0.01441 2.02250 A16 1.85986 0.00045 0.00275 -0.01189 -0.00914 1.85072 A17 1.90736 -0.00108 -0.00238 -0.00204 -0.00437 1.90298 A18 1.88241 -0.00079 -0.00092 0.00528 0.00423 1.88664 A19 1.98994 0.00093 0.00057 0.00425 0.00481 1.99476 A20 2.20895 0.00197 0.00158 0.00574 0.00732 2.21627 A21 2.08250 -0.00285 -0.00191 -0.00901 -0.01094 2.07157 A22 2.14324 0.00042 -0.00001 0.00279 0.00275 2.14599 A23 2.11963 -0.00067 -0.00168 0.00116 -0.00055 2.11909 A24 2.02028 0.00026 0.00169 -0.00384 -0.00218 2.01810 D1 3.12908 0.00025 0.00123 0.00236 0.00360 3.13268 D2 -0.01768 0.00032 0.00004 0.01081 0.01085 -0.00683 D3 -0.00961 0.00018 0.00086 0.00147 0.00233 -0.00728 D4 3.12681 0.00025 -0.00033 0.00992 0.00958 3.13639 D5 0.30044 -0.00102 0.01881 -0.19160 -0.17280 0.12764 D6 -1.74438 -0.00069 0.01740 -0.18107 -0.16367 -1.90806 D7 2.39542 0.00004 0.01866 -0.17590 -0.15724 2.23818 D8 -2.84611 -0.00096 0.01765 -0.18350 -0.16584 -3.01195 D9 1.39225 -0.00062 0.01625 -0.17297 -0.15672 1.23553 D10 -0.75113 0.00010 0.01751 -0.16779 -0.15028 -0.90141 D11 -0.93641 -0.00066 -0.02093 0.01614 -0.00476 -0.94117 D12 -2.95741 -0.00004 -0.02315 0.03279 0.00968 -2.94773 D13 1.21696 -0.00101 -0.02386 0.01461 -0.00928 1.20768 D14 1.17161 -0.00045 -0.02132 0.02416 0.00285 1.17446 D15 -0.84939 0.00017 -0.02354 0.04082 0.01729 -0.83210 D16 -2.95821 -0.00080 -0.02426 0.02264 -0.00167 -2.95987 D17 -3.08520 0.00018 -0.01870 0.02014 0.00145 -3.08375 D18 1.17699 0.00080 -0.02092 0.03680 0.01589 1.19288 D19 -0.93183 -0.00017 -0.02164 0.01862 -0.00306 -0.93490 D20 -2.80639 0.00070 0.01202 -0.08661 -0.07453 -2.88092 D21 0.40036 -0.00022 0.00211 -0.10401 -0.10190 0.29846 D22 -0.65270 -0.00002 0.00923 -0.09206 -0.08280 -0.73550 D23 2.55405 -0.00093 -0.00069 -0.10946 -0.11017 2.44388 D24 1.36256 -0.00047 0.01074 -0.10433 -0.09360 1.26897 D25 -1.71387 -0.00139 0.00082 -0.12173 -0.12097 -1.83484 D26 -0.05013 0.00021 0.00387 0.00590 0.00973 -0.04040 D27 3.08136 0.00108 0.00676 0.01921 0.02593 3.10730 D28 -3.12345 -0.00088 -0.00651 -0.01281 -0.01928 3.14046 D29 0.00804 -0.00002 -0.00362 0.00051 -0.00307 0.00497 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.463428 0.001800 NO RMS Displacement 0.093651 0.001200 NO Predicted change in Energy=-7.078448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.625924 0.438511 4.338862 2 1 0 -8.282364 0.723361 3.536252 3 1 0 -8.023162 0.547922 5.330348 4 6 0 -6.408457 -0.015325 4.123658 5 1 0 -5.780646 -0.281643 4.955084 6 6 0 -5.789589 -0.200214 2.758078 7 1 0 -6.450848 0.217540 2.005691 8 1 0 -5.694284 -1.258348 2.532217 9 6 0 -4.408039 0.479041 2.637258 10 1 0 -4.507535 1.521514 2.922381 11 1 0 -4.110481 0.480710 1.590211 12 6 0 -3.288643 -0.149571 3.444008 13 1 0 -2.414695 0.471420 3.548052 14 6 0 -3.274138 -1.356297 3.973755 15 1 0 -4.106586 -2.031166 3.912020 16 1 0 -2.416696 -1.723945 4.505003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075284 0.000000 3 H 1.073691 1.821194 0.000000 4 C 1.317007 2.098150 2.092994 0.000000 5 H 2.074464 3.046590 2.420305 1.075333 0.000000 6 C 2.505788 2.769923 3.487854 1.510625 2.198533 7 H 2.621701 2.439861 3.692515 2.131151 3.065497 8 H 3.142377 3.410779 4.063966 2.141923 2.613752 9 C 3.640314 3.984756 4.508502 2.540758 2.799108 10 H 3.592167 3.906817 4.371020 2.723682 3.000678 11 H 4.462646 4.609834 5.413152 3.456168 3.833146 12 C 4.467506 5.070283 5.143972 3.195807 2.917340 13 H 5.270994 5.873087 5.885349 4.064280 3.725113 14 C 4.721512 5.440470 5.293356 3.412422 2.898356 15 H 4.320560 5.016547 4.899277 3.067085 2.636530 16 H 5.642683 6.429140 6.105328 4.358779 3.687678 6 7 8 9 10 6 C 0.000000 7 H 1.085296 0.000000 8 H 1.086160 1.740075 0.000000 9 C 1.544237 2.154143 2.164251 0.000000 10 H 2.152907 2.513391 3.047660 1.085331 0.000000 11 H 2.155685 2.391486 2.533798 1.088509 1.736549 12 C 2.593800 3.493289 2.801403 1.516261 2.133148 13 H 3.530590 4.328264 3.844441 2.191581 2.423664 14 C 3.023556 4.054840 2.818640 2.537799 3.302795 15 H 2.741617 3.766475 2.240957 2.831436 3.709674 16 H 4.092665 5.127407 3.853732 3.508143 4.172446 11 12 13 14 15 11 H 0.000000 12 C 2.123496 0.000000 13 H 2.590159 1.077145 0.000000 14 C 3.123356 1.317964 2.064077 0.000000 15 H 3.420575 2.104391 3.042680 1.073419 0.000000 16 H 4.028080 2.089175 2.394866 1.073590 1.817070 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 2.631669 -0.399087 -0.245471 2 1 0 3.225475 0.417176 0.125132 3 1 0 3.168729 -1.173403 -0.760071 4 6 0 1.325795 -0.449145 -0.082086 5 1 0 0.767560 -1.279747 -0.475548 6 6 0 0.509105 0.599688 0.635519 7 1 0 1.144104 1.446999 0.873652 8 1 0 0.148771 0.208102 1.582389 9 6 0 -0.687020 1.096435 -0.205431 10 1 0 -0.318476 1.429852 -1.170290 11 1 0 -1.109976 1.976609 0.275458 12 6 0 -1.804888 0.095220 -0.422188 13 1 0 -2.494884 0.363912 -1.204462 14 6 0 -2.022587 -1.010412 0.261343 15 1 0 -1.379329 -1.343387 1.053539 16 1 0 -2.864412 -1.642312 0.050088 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3530354 1.9529214 1.7250334 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 218.9787093271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003899 -0.000750 0.003476 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723204. 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) = -231.689460862 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288803 0.000580935 -0.000254928 2 1 0.000641703 -0.000458253 -0.000306814 3 1 0.000626593 -0.000069609 0.000138887 4 6 0.000127738 -0.000334217 0.000760096 5 1 -0.000808309 0.000059876 0.000116914 6 6 -0.001682923 -0.000618261 -0.001619604 7 1 0.000327090 0.000339154 0.000358226 8 1 0.000638927 0.000041683 0.000745981 9 6 -0.000442622 0.001027886 -0.000655209 10 1 -0.000116554 0.000005108 0.001137166 11 1 0.000571645 -0.000603533 0.000361092 12 6 0.000359342 -0.001592866 -0.000372248 13 1 -0.000219807 -0.000314287 -0.000049927 14 6 -0.000762814 0.000832400 0.000393572 15 1 0.000211304 0.000426394 -0.000564692 16 1 0.000239884 0.000677588 -0.000188512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682923 RMS 0.000636412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920930 RMS 0.000490134 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.03D-04 DEPred=-7.08D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.4000D+00 1.4000D+00 Trust test= 9.93D-01 RLast= 4.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00231 0.00462 0.01258 0.01556 Eigenvalues --- 0.02671 0.02681 0.02686 0.02831 0.03627 Eigenvalues --- 0.04382 0.05264 0.05454 0.09351 0.09815 Eigenvalues --- 0.12878 0.13243 0.14932 0.15994 0.16000 Eigenvalues --- 0.16006 0.16091 0.16285 0.21329 0.22075 Eigenvalues --- 0.22632 0.25995 0.28173 0.28773 0.33492 Eigenvalues --- 0.36903 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37306 0.37358 0.37852 Eigenvalues --- 0.54128 0.58010 RFO step: Lambda=-2.51653841D-04 EMin= 1.74053514D-03 Quartic linear search produced a step of 0.21114. Iteration 1 RMS(Cart)= 0.05368865 RMS(Int)= 0.00134674 Iteration 2 RMS(Cart)= 0.00209564 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 -0.00028 -0.00014 -0.00077 -0.00091 2.03109 R2 2.02898 -0.00011 -0.00002 -0.00028 -0.00029 2.02869 R3 2.48878 -0.00149 0.00053 -0.00406 -0.00354 2.48525 R4 2.03208 -0.00040 0.00016 -0.00111 -0.00096 2.03113 R5 2.85467 0.00002 -0.00087 -0.00047 -0.00135 2.85332 R6 2.05091 -0.00032 -0.00015 -0.00067 -0.00082 2.05009 R7 2.05254 -0.00014 -0.00075 0.00004 -0.00071 2.05183 R8 2.91818 0.00005 0.00050 0.00001 0.00051 2.91869 R9 2.05098 0.00031 -0.00037 0.00137 0.00099 2.05197 R10 2.05698 -0.00019 -0.00021 -0.00021 -0.00042 2.05657 R11 2.86532 -0.00056 0.00217 -0.00344 -0.00127 2.86405 R12 2.03551 -0.00036 -0.00021 -0.00096 -0.00117 2.03434 R13 2.49059 -0.00192 0.00114 -0.00511 -0.00397 2.48663 R14 2.02847 -0.00040 -0.00057 -0.00104 -0.00161 2.02685 R15 2.02879 -0.00013 -0.00014 -0.00033 -0.00047 2.02832 A1 2.02240 0.00094 0.00018 0.00605 0.00622 2.02863 A2 2.13372 -0.00062 -0.00018 -0.00413 -0.00431 2.12941 A3 2.12706 -0.00031 0.00000 -0.00192 -0.00192 2.12515 A4 2.09290 -0.00019 -0.00016 -0.00239 -0.00260 2.09030 A5 2.17560 -0.00101 0.00000 -0.00449 -0.00455 2.17106 A6 2.01468 0.00119 0.00016 0.00684 0.00695 2.02163 A7 1.90707 0.00027 0.00037 0.00012 0.00048 1.90755 A8 1.92108 0.00023 -0.00002 0.00079 0.00076 1.92183 A9 1.96428 -0.00088 -0.00178 -0.00659 -0.00839 1.95589 A10 1.85906 0.00034 -0.00176 0.00985 0.00808 1.86715 A11 1.89816 -0.00005 0.00331 -0.00337 -0.00007 1.89809 A12 1.91107 0.00015 -0.00007 0.00006 -0.00003 1.91104 A13 1.89645 -0.00013 -0.00243 -0.00072 -0.00316 1.89329 A14 1.89705 0.00040 0.00100 0.00428 0.00525 1.90230 A15 2.02250 0.00002 0.00304 -0.00212 0.00091 2.02341 A16 1.85072 0.00047 -0.00193 0.01045 0.00851 1.85924 A17 1.90298 -0.00016 -0.00092 -0.00383 -0.00475 1.89823 A18 1.88664 -0.00056 0.00089 -0.00679 -0.00592 1.88072 A19 1.99476 0.00004 0.00102 -0.00058 0.00036 1.99512 A20 2.21627 0.00013 0.00154 0.00153 0.00300 2.21927 A21 2.07157 -0.00017 -0.00231 -0.00052 -0.00290 2.06866 A22 2.14599 -0.00015 0.00058 -0.00065 -0.00010 2.14589 A23 2.11909 -0.00067 -0.00012 -0.00455 -0.00469 2.11439 A24 2.01810 0.00082 -0.00046 0.00527 0.00479 2.02289 D1 3.13268 0.00008 0.00076 -0.00195 -0.00116 3.13151 D2 -0.00683 0.00029 0.00229 0.01716 0.01943 0.01259 D3 -0.00728 0.00004 0.00049 -0.00369 -0.00317 -0.01045 D4 3.13639 0.00025 0.00202 0.01543 0.01742 -3.12937 D5 0.12764 0.00008 -0.03648 -0.07330 -0.10980 0.01784 D6 -1.90806 -0.00062 -0.03456 -0.08574 -0.12031 -2.02837 D7 2.23818 -0.00037 -0.03320 -0.08180 -0.11502 2.12316 D8 -3.01195 0.00028 -0.03501 -0.05494 -0.08993 -3.10189 D9 1.23553 -0.00042 -0.03309 -0.06738 -0.10045 1.13508 D10 -0.90141 -0.00016 -0.03173 -0.06344 -0.09515 -0.99657 D11 -0.94117 0.00044 -0.00101 0.04394 0.04294 -0.89824 D12 -2.94773 -0.00027 0.00204 0.02971 0.03176 -2.91597 D13 1.20768 0.00014 -0.00196 0.03676 0.03480 1.24247 D14 1.17446 0.00018 0.00060 0.03749 0.03810 1.21256 D15 -0.83210 -0.00052 0.00365 0.02326 0.02692 -0.80518 D16 -2.95987 -0.00012 -0.00035 0.03031 0.02996 -2.92992 D17 -3.08375 0.00064 0.00031 0.04741 0.04772 -3.03603 D18 1.19288 -0.00007 0.00336 0.03318 0.03654 1.22942 D19 -0.93490 0.00034 -0.00065 0.04023 0.03958 -0.89532 D20 -2.88092 0.00014 -0.01574 -0.01136 -0.02708 -2.90800 D21 0.29846 -0.00002 -0.02152 -0.02514 -0.04667 0.25179 D22 -0.73550 -0.00015 -0.01748 -0.01693 -0.03439 -0.76989 D23 2.44388 -0.00031 -0.02326 -0.03070 -0.05398 2.38990 D24 1.26897 0.00003 -0.01976 -0.01021 -0.02996 1.23901 D25 -1.83484 -0.00013 -0.02554 -0.02399 -0.04955 -1.88439 D26 -0.04040 0.00043 0.00205 0.02185 0.02388 -0.01652 D27 3.10730 0.00009 0.00547 0.00672 0.01217 3.11946 D28 3.14046 0.00025 -0.00407 0.00753 0.00349 -3.13924 D29 0.00497 -0.00008 -0.00065 -0.00760 -0.00822 -0.00325 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.202662 0.001800 NO RMS Displacement 0.053769 0.001200 NO Predicted change in Energy=-1.638263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.604667 0.480617 4.327225 2 1 0 -8.221280 0.830332 3.519331 3 1 0 -8.006928 0.596675 5.315758 4 6 0 -6.423823 -0.059744 4.119378 5 1 0 -5.833111 -0.388887 4.954829 6 6 0 -5.795064 -0.237921 2.758222 7 1 0 -6.460140 0.163298 2.000846 8 1 0 -5.667773 -1.294132 2.541106 9 6 0 -4.430910 0.478382 2.651008 10 1 0 -4.556097 1.507285 2.974693 11 1 0 -4.132355 0.517005 1.605185 12 6 0 -3.292223 -0.143849 3.434096 13 1 0 -2.423892 0.485332 3.529182 14 6 0 -3.260226 -1.344443 3.971733 15 1 0 -4.083444 -2.029872 3.917926 16 1 0 -2.390157 -1.696568 4.492360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073537 1.824196 0.000000 4 C 1.315136 2.093596 2.090080 0.000000 5 H 2.070830 3.041464 2.413935 1.074827 0.000000 6 C 2.500546 2.758075 3.482799 1.509911 2.202117 7 H 2.612025 2.419163 3.683614 2.130551 3.069868 8 H 3.176715 3.462755 4.092126 2.141558 2.583189 9 C 3.589212 3.904454 4.461254 2.533257 2.833004 10 H 3.489580 3.766758 4.268259 2.693379 3.024429 11 H 4.412230 4.525643 5.365353 3.450309 3.864366 12 C 4.448012 5.025127 5.130056 3.206806 2.971327 13 H 5.241882 5.807653 5.862981 4.079815 3.797302 14 C 4.725610 5.435658 5.301464 3.417689 2.915356 15 H 4.343857 5.045923 4.924065 3.065838 2.613299 16 H 5.653186 6.429153 6.122505 4.369069 3.711851 6 7 8 9 10 6 C 0.000000 7 H 1.084860 0.000000 8 H 1.085783 1.744657 0.000000 9 C 1.544506 2.154010 2.164189 0.000000 10 H 2.151196 2.525878 3.044957 1.085857 0.000000 11 H 2.159632 2.387517 2.552191 1.088289 1.742344 12 C 2.594199 3.490594 2.786364 1.515589 2.129478 13 H 3.533026 4.327911 3.829563 2.190745 2.428610 14 C 3.020331 4.049336 2.800983 2.537224 3.287206 15 H 2.735991 3.759505 2.224196 2.831458 3.691148 16 H 4.090021 5.121670 3.835637 3.505090 4.154429 11 12 13 14 15 11 H 0.000000 12 C 2.118364 0.000000 13 H 2.573249 1.076526 0.000000 14 C 3.134668 1.315865 2.059947 0.000000 15 H 3.440603 2.101715 3.038336 1.072565 0.000000 16 H 4.033724 2.084365 2.385275 1.073342 1.818869 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 2.617072 -0.380356 -0.276949 2 1 0 3.190796 0.471676 0.039416 3 1 0 3.156732 -1.149494 -0.796251 4 6 0 1.326758 -0.477987 -0.042123 5 1 0 0.786255 -1.342229 -0.382997 6 6 0 0.507205 0.572674 0.668000 7 1 0 1.145965 1.409915 0.928643 8 1 0 0.112785 0.173373 1.597471 9 6 0 -0.656670 1.089347 -0.206039 10 1 0 -0.257143 1.384804 -1.171528 11 1 0 -1.067752 1.989224 0.247398 12 6 0 -1.800171 0.119680 -0.427756 13 1 0 -2.480348 0.408092 -1.210754 14 6 0 -2.040784 -0.990580 0.236272 15 1 0 -1.411923 -1.343401 1.030278 16 1 0 -2.895827 -1.598626 0.009899 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921685 1.9551881 1.7363153 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 219.2294625565 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004773 0.001515 0.003318 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689602337 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.001506502 0.000686587 0.000294409 2 1 -0.000042317 -0.000085860 -0.000046199 3 1 0.000005185 0.000019664 -0.000030623 4 6 0.001626852 -0.000083574 0.000244918 5 1 -0.000097788 -0.000230680 -0.000053843 6 6 -0.000464289 -0.001098939 -0.000542691 7 1 0.000174884 0.000100890 0.000269859 8 1 0.000088279 0.000200965 -0.000113912 9 6 0.000760389 0.000713288 -0.000590062 10 1 0.000054186 -0.000106553 -0.000047059 11 1 -0.000199728 0.000069603 0.000056258 12 6 -0.000677738 0.000829952 0.000780762 13 1 0.000125222 0.000205010 -0.000456266 14 6 0.000257282 -0.001169964 0.000133499 15 1 -0.000165995 -0.000038762 0.000081423 16 1 0.000062077 -0.000011627 0.000019526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626852 RMS 0.000510884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675302 RMS 0.000297544 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.41D-04 DEPred=-1.64D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.0847D-01 Trust test= 8.64D-01 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00231 0.00497 0.01305 0.01631 Eigenvalues --- 0.02639 0.02681 0.02695 0.02857 0.03623 Eigenvalues --- 0.04437 0.05235 0.05356 0.09225 0.09827 Eigenvalues --- 0.12864 0.13296 0.14727 0.15988 0.16000 Eigenvalues --- 0.16011 0.16101 0.16296 0.21120 0.22144 Eigenvalues --- 0.22651 0.26146 0.28202 0.28744 0.33438 Eigenvalues --- 0.36866 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37322 0.37427 0.37844 Eigenvalues --- 0.54154 0.62146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.07929390D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94132 0.05868 Iteration 1 RMS(Cart)= 0.01334747 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00013479 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00003 0.00005 -0.00006 -0.00001 2.03108 R2 2.02869 -0.00003 0.00002 -0.00011 -0.00009 2.02860 R3 2.48525 0.00168 0.00021 0.00229 0.00249 2.48774 R4 2.03113 -0.00002 0.00006 -0.00027 -0.00022 2.03091 R5 2.85332 0.00041 0.00008 0.00106 0.00114 2.85446 R6 2.05009 -0.00026 0.00005 -0.00078 -0.00073 2.04936 R7 2.05183 -0.00016 0.00004 -0.00044 -0.00039 2.05144 R8 2.91869 0.00042 -0.00003 0.00153 0.00150 2.92020 R9 2.05197 -0.00012 -0.00006 -0.00007 -0.00012 2.05185 R10 2.05657 -0.00011 0.00002 -0.00029 -0.00027 2.05630 R11 2.86405 0.00007 0.00007 -0.00024 -0.00017 2.86388 R12 2.03434 0.00018 0.00007 0.00027 0.00034 2.03468 R13 2.48663 0.00121 0.00023 0.00137 0.00161 2.48823 R14 2.02685 0.00015 0.00009 0.00012 0.00022 2.02707 R15 2.02832 0.00006 0.00003 0.00009 0.00012 2.02844 A1 2.02863 0.00001 -0.00037 0.00095 0.00058 2.02921 A2 2.12941 -0.00004 0.00025 -0.00092 -0.00067 2.12874 A3 2.12515 0.00004 0.00011 -0.00003 0.00009 2.12523 A4 2.09030 0.00008 0.00015 -0.00004 0.00011 2.09041 A5 2.17106 -0.00010 0.00027 -0.00108 -0.00081 2.17024 A6 2.02163 0.00002 -0.00041 0.00121 0.00080 2.02243 A7 1.90755 0.00004 -0.00003 -0.00133 -0.00137 1.90618 A8 1.92183 0.00023 -0.00004 0.00306 0.00302 1.92485 A9 1.95589 -0.00028 0.00049 -0.00246 -0.00197 1.95392 A10 1.86715 0.00002 -0.00047 0.00211 0.00163 1.86878 A11 1.89809 -0.00001 0.00000 -0.00184 -0.00184 1.89625 A12 1.91104 0.00001 0.00000 0.00062 0.00062 1.91166 A13 1.89329 0.00022 0.00019 0.00012 0.00030 1.89359 A14 1.90230 -0.00003 -0.00031 0.00054 0.00023 1.90253 A15 2.02341 -0.00047 -0.00005 -0.00143 -0.00149 2.02192 A16 1.85924 -0.00008 -0.00050 0.00083 0.00034 1.85957 A17 1.89823 0.00004 0.00028 -0.00110 -0.00082 1.89741 A18 1.88072 0.00035 0.00035 0.00123 0.00157 1.88229 A19 1.99512 -0.00045 -0.00002 -0.00280 -0.00287 1.99225 A20 2.21927 0.00023 -0.00018 0.00170 0.00148 2.22074 A21 2.06866 0.00022 0.00017 0.00083 0.00095 2.06962 A22 2.14589 -0.00002 0.00001 0.00001 0.00002 2.14591 A23 2.11439 -0.00001 0.00028 -0.00081 -0.00053 2.11386 A24 2.02289 0.00002 -0.00028 0.00080 0.00052 2.02341 D1 3.13151 0.00015 0.00007 0.00713 0.00720 3.13871 D2 0.01259 0.00002 -0.00114 0.00211 0.00097 0.01356 D3 -0.01045 0.00008 0.00019 0.00436 0.00454 -0.00591 D4 -3.12937 -0.00005 -0.00102 -0.00067 -0.00169 -3.13106 D5 0.01784 0.00016 0.00644 -0.02085 -0.01440 0.00344 D6 -2.02837 -0.00003 0.00706 -0.02440 -0.01733 -2.04571 D7 2.12316 -0.00001 0.00675 -0.02566 -0.01891 2.10426 D8 -3.10189 0.00004 0.00528 -0.02568 -0.02040 -3.12229 D9 1.13508 -0.00014 0.00589 -0.02923 -0.02333 1.11175 D10 -0.99657 -0.00013 0.00558 -0.03049 -0.02491 -1.02147 D11 -0.89824 0.00008 -0.00252 -0.00099 -0.00351 -0.90175 D12 -2.91597 0.00008 -0.00186 -0.00234 -0.00420 -2.92017 D13 1.24247 -0.00002 -0.00204 -0.00336 -0.00541 1.23707 D14 1.21256 -0.00006 -0.00224 -0.00548 -0.00772 1.20484 D15 -0.80518 -0.00006 -0.00158 -0.00683 -0.00841 -0.81358 D16 -2.92992 -0.00016 -0.00176 -0.00785 -0.00961 -2.93953 D17 -3.03603 -0.00003 -0.00280 -0.00366 -0.00646 -3.04249 D18 1.22942 -0.00003 -0.00214 -0.00500 -0.00714 1.22227 D19 -0.89532 -0.00013 -0.00232 -0.00603 -0.00835 -0.90367 D20 -2.90800 -0.00019 0.00159 -0.02658 -0.02498 -2.93298 D21 0.25179 0.00005 0.00274 -0.00857 -0.00584 0.24595 D22 -0.76989 -0.00021 0.00202 -0.02831 -0.02629 -0.79618 D23 2.38990 0.00004 0.00317 -0.01030 -0.00714 2.38275 D24 1.23901 -0.00010 0.00176 -0.02725 -0.02549 1.21352 D25 -1.88439 0.00015 0.00291 -0.00925 -0.00635 -1.89073 D26 -0.01652 -0.00023 -0.00140 -0.00971 -0.01112 -0.02764 D27 3.11946 -0.00014 -0.00071 -0.00979 -0.01051 3.10895 D28 -3.13924 0.00003 -0.00020 0.00901 0.00881 -3.13043 D29 -0.00325 0.00012 0.00048 0.00892 0.00941 0.00616 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.063760 0.001800 NO RMS Displacement 0.013350 0.001200 NO Predicted change in Energy=-1.892958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.597957 0.484606 4.328714 2 1 0 -8.208020 0.850901 3.523205 3 1 0 -8.000967 0.594192 5.317627 4 6 0 -6.423381 -0.070761 4.116589 5 1 0 -5.841370 -0.422627 4.948732 6 6 0 -5.795595 -0.242477 2.753487 7 1 0 -6.461496 0.163783 2.000089 8 1 0 -5.665706 -1.296620 2.529027 9 6 0 -4.433232 0.479457 2.649860 10 1 0 -4.562606 1.507465 2.974521 11 1 0 -4.132230 0.520032 1.604962 12 6 0 -3.295848 -0.139611 3.437165 13 1 0 -2.421820 0.484567 3.513163 14 6 0 -3.263127 -1.338247 3.981167 15 1 0 -4.089357 -2.021023 3.938679 16 1 0 -2.389377 -1.690128 4.495892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074799 0.000000 3 H 1.073488 1.824479 0.000000 4 C 1.316456 2.094398 2.091275 0.000000 5 H 2.071978 3.042209 2.415339 1.074713 0.000000 6 C 2.501699 2.758213 3.484035 1.510514 2.203101 7 H 2.610932 2.417097 3.682565 2.129798 3.069679 8 H 3.185159 3.473270 4.099379 2.144099 2.578701 9 C 3.582466 3.892265 4.456330 2.532731 2.842784 10 H 3.477561 3.744485 4.259876 2.693993 3.042696 11 H 4.408100 4.516768 5.362510 3.450606 3.871765 12 C 4.437640 5.011781 5.119839 3.201222 2.973990 13 H 5.239992 5.797794 5.864725 4.084729 3.818008 14 C 4.715330 5.427160 5.288438 3.407649 2.902048 15 H 4.329039 5.038249 4.903218 3.046776 2.577718 16 H 5.646833 6.423361 6.114190 4.363418 3.705116 6 7 8 9 10 6 C 0.000000 7 H 1.084472 0.000000 8 H 1.085574 1.745232 0.000000 9 C 1.545302 2.153070 2.165189 0.000000 10 H 2.152072 2.522059 3.046012 1.085791 0.000000 11 H 2.160396 2.389251 2.550622 1.088146 1.742394 12 C 2.593595 3.489780 2.789196 1.515499 2.128750 13 H 3.533845 4.325654 3.829354 2.188858 2.432987 14 C 3.020150 4.050967 2.807637 2.538813 3.286345 15 H 2.734804 3.762786 2.235342 2.834026 3.688332 16 H 4.090720 5.123298 3.841580 3.506035 4.154769 11 12 13 14 15 11 H 0.000000 12 C 2.119347 0.000000 13 H 2.562810 1.076708 0.000000 14 C 3.139251 1.316715 2.061426 0.000000 15 H 3.450368 2.102590 3.039692 1.072680 0.000000 16 H 4.034827 2.084874 2.386653 1.073407 1.819316 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 2.610931 -0.380165 -0.284926 2 1 0 3.183132 0.479508 0.012970 3 1 0 3.148976 -1.154299 -0.798345 4 6 0 1.322920 -0.481767 -0.032414 5 1 0 0.784449 -1.356368 -0.348852 6 6 0 0.506771 0.575583 0.672967 7 1 0 1.148595 1.412488 0.925419 8 1 0 0.110371 0.185372 1.605209 9 6 0 -0.654492 1.091207 -0.206555 10 1 0 -0.252059 1.383431 -1.171747 11 1 0 -1.066509 1.992380 0.243099 12 6 0 -1.796084 0.119753 -0.429670 13 1 0 -2.486137 0.420342 -1.199587 14 6 0 -2.035744 -0.993476 0.231406 15 1 0 -1.401122 -1.353187 1.017858 16 1 0 -2.895507 -1.596470 0.009129 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3525188 1.9628830 1.7409047 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 219.2559762387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 -0.000137 0.000080 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689609486 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000083409 -0.000148653 -0.000078594 2 1 0.000017041 0.000074675 -0.000003419 3 1 0.000035942 0.000050120 -0.000010555 4 6 -0.000234302 -0.000302300 0.000175156 5 1 -0.000008934 0.000215872 0.000017613 6 6 -0.000200382 0.000051824 -0.000112911 7 1 -0.000030209 0.000014689 -0.000009104 8 1 0.000068882 0.000114330 0.000069609 9 6 0.000155603 0.000263003 0.000336993 10 1 -0.000126892 -0.000035602 -0.000096417 11 1 0.000019431 -0.000073959 0.000076971 12 6 0.000325851 -0.000556933 -0.000797226 13 1 -0.000069402 0.000213756 0.000315486 14 6 0.000087892 0.000069381 -0.000025045 15 1 -0.000077723 0.000026517 0.000054024 16 1 -0.000046209 0.000023280 0.000087419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797226 RMS 0.000195199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207003 RMS 0.000095734 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= -7.15D-06 DEPred=-1.89D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 7.42D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00231 0.00586 0.01349 0.01989 Eigenvalues --- 0.02597 0.02685 0.02751 0.02938 0.03750 Eigenvalues --- 0.04446 0.05119 0.05336 0.09112 0.09841 Eigenvalues --- 0.12842 0.13465 0.14396 0.15953 0.16000 Eigenvalues --- 0.16010 0.16072 0.16211 0.20794 0.22040 Eigenvalues --- 0.23096 0.26071 0.28158 0.28526 0.33587 Eigenvalues --- 0.36805 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37312 0.37405 0.37886 Eigenvalues --- 0.54112 0.60981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.36886076D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61400 0.37842 0.00758 Iteration 1 RMS(Cart)= 0.00630204 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00002 0.00001 0.00002 0.00003 2.03111 R2 2.02860 -0.00002 0.00004 -0.00009 -0.00005 2.02855 R3 2.48774 -0.00015 -0.00094 0.00115 0.00021 2.48795 R4 2.03091 -0.00006 0.00009 -0.00017 -0.00008 2.03083 R5 2.85446 0.00012 -0.00043 0.00096 0.00053 2.85499 R6 2.04936 0.00003 0.00029 -0.00033 -0.00004 2.04932 R7 2.05144 -0.00012 0.00016 -0.00047 -0.00031 2.05113 R8 2.92020 0.00021 -0.00058 0.00115 0.00057 2.92076 R9 2.05185 -0.00005 0.00004 -0.00021 -0.00017 2.05168 R10 2.05630 -0.00007 0.00011 -0.00029 -0.00018 2.05611 R11 2.86388 0.00007 0.00008 0.00028 0.00036 2.86424 R12 2.03468 0.00009 -0.00012 0.00031 0.00019 2.03487 R13 2.48823 -0.00006 -0.00059 0.00080 0.00021 2.48845 R14 2.02707 0.00004 -0.00007 0.00017 0.00010 2.02717 R15 2.02844 0.00000 -0.00004 0.00005 0.00001 2.02845 A1 2.02921 0.00000 -0.00027 0.00038 0.00011 2.02932 A2 2.12874 0.00001 0.00029 -0.00033 -0.00004 2.12870 A3 2.12523 -0.00001 -0.00002 -0.00005 -0.00007 2.12516 A4 2.09041 0.00000 -0.00002 0.00003 0.00000 2.09041 A5 2.17024 -0.00016 0.00035 -0.00095 -0.00060 2.16965 A6 2.02243 0.00016 -0.00036 0.00091 0.00054 2.02297 A7 1.90618 -0.00011 0.00052 -0.00068 -0.00015 1.90603 A8 1.92485 -0.00001 -0.00117 0.00122 0.00005 1.92490 A9 1.95392 0.00020 0.00083 -0.00062 0.00020 1.95412 A10 1.86878 0.00006 -0.00069 0.00106 0.00037 1.86915 A11 1.89625 0.00000 0.00071 -0.00062 0.00009 1.89635 A12 1.91166 -0.00015 -0.00024 -0.00031 -0.00055 1.91111 A13 1.89359 -0.00017 -0.00009 -0.00016 -0.00026 1.89334 A14 1.90253 0.00002 -0.00013 -0.00026 -0.00039 1.90215 A15 2.02192 0.00013 0.00057 -0.00069 -0.00013 2.02179 A16 1.85957 0.00003 -0.00019 0.00030 0.00010 1.85968 A17 1.89741 0.00015 0.00035 0.00079 0.00114 1.89855 A18 1.88229 -0.00016 -0.00056 0.00012 -0.00045 1.88185 A19 1.99225 -0.00001 0.00110 -0.00122 -0.00011 1.99214 A20 2.22074 -0.00001 -0.00059 0.00057 -0.00002 2.22072 A21 2.06962 0.00002 -0.00034 0.00074 0.00040 2.07001 A22 2.14591 -0.00005 -0.00001 -0.00026 -0.00027 2.14564 A23 2.11386 0.00005 0.00024 -0.00013 0.00011 2.11397 A24 2.02341 0.00001 -0.00024 0.00040 0.00017 2.02357 D1 3.13871 -0.00012 -0.00277 -0.00004 -0.00280 3.13591 D2 0.01356 -0.00001 -0.00052 0.00090 0.00038 0.01394 D3 -0.00591 0.00000 -0.00173 0.00120 -0.00052 -0.00643 D4 -3.13106 0.00010 0.00052 0.00214 0.00266 -3.12840 D5 0.00344 -0.00004 0.00639 -0.00054 0.00585 0.00929 D6 -2.04571 -0.00004 0.00760 -0.00214 0.00546 -2.04025 D7 2.10426 0.00001 0.00817 -0.00218 0.00599 2.11025 D8 -3.12229 0.00006 0.00856 0.00036 0.00892 -3.11337 D9 1.11175 0.00006 0.00977 -0.00124 0.00853 1.12028 D10 -1.02147 0.00011 0.01033 -0.00127 0.00906 -1.01241 D11 -0.90175 -0.00002 0.00103 0.00216 0.00320 -0.89855 D12 -2.92017 0.00003 0.00138 0.00204 0.00342 -2.91675 D13 1.23707 0.00014 0.00182 0.00258 0.00441 1.24147 D14 1.20484 -0.00003 0.00269 0.00050 0.00319 1.20803 D15 -0.81358 0.00002 0.00304 0.00038 0.00342 -0.81016 D16 -2.93953 0.00013 0.00348 0.00092 0.00440 -2.93512 D17 -3.04249 -0.00004 0.00213 0.00125 0.00338 -3.03910 D18 1.22227 0.00000 0.00248 0.00113 0.00361 1.22588 D19 -0.90367 0.00011 0.00292 0.00167 0.00459 -0.89908 D20 -2.93298 0.00016 0.00985 0.00322 0.01306 -2.91992 D21 0.24595 -0.00007 0.00261 0.00040 0.00301 0.24897 D22 -0.79618 0.00014 0.01041 0.00313 0.01354 -0.78265 D23 2.38275 -0.00009 0.00317 0.00032 0.00348 2.38624 D24 1.21352 0.00017 0.01007 0.00395 0.01401 1.22753 D25 -1.89073 -0.00006 0.00282 0.00113 0.00396 -1.88678 D26 -0.02764 0.00005 0.00411 -0.00166 0.00246 -0.02519 D27 3.10895 0.00021 0.00397 0.00336 0.00733 3.11628 D28 -3.13043 -0.00019 -0.00343 -0.00455 -0.00798 -3.13841 D29 0.00616 -0.00003 -0.00357 0.00047 -0.00311 0.00305 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.026659 0.001800 NO RMS Displacement 0.006302 0.001200 NO Predicted change in Energy=-6.728273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.601310 0.484033 4.327601 2 1 0 -8.213122 0.842734 3.519983 3 1 0 -8.003987 0.598932 5.316018 4 6 0 -6.423824 -0.066612 4.118633 5 1 0 -5.839005 -0.408519 4.952901 6 6 0 -5.795452 -0.241983 2.755953 7 1 0 -6.461076 0.162539 2.001404 8 1 0 -5.665359 -1.296545 2.534383 9 6 0 -4.432498 0.479246 2.650741 10 1 0 -4.561064 1.507129 2.975824 11 1 0 -4.133289 0.519869 1.605431 12 6 0 -3.294093 -0.141875 3.435314 13 1 0 -2.424062 0.486738 3.521354 14 6 0 -3.260209 -1.342539 3.975032 15 1 0 -4.085364 -2.026430 3.928482 16 1 0 -2.388374 -1.693207 4.493823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073462 1.824532 0.000000 4 C 1.316568 2.094488 2.091314 0.000000 5 H 2.072044 3.042256 2.415359 1.074670 0.000000 6 C 2.501660 2.757805 3.484064 1.510796 2.203682 7 H 2.610494 2.416281 3.682075 2.129919 3.069921 8 H 3.183393 3.469729 4.098720 2.144260 2.582242 9 C 3.585143 3.896258 4.457977 2.533387 2.840129 10 H 3.480965 3.751674 4.260874 2.693055 3.035075 11 H 4.408929 4.518273 5.362556 3.450608 3.870004 12 C 4.442978 5.017317 5.125324 3.204341 2.975021 13 H 5.239650 5.799997 5.862506 4.081793 3.809548 14 C 4.722904 5.432664 5.298205 3.414245 2.911840 15 H 4.338616 5.043546 4.916644 3.057031 2.596599 16 H 5.651787 6.427056 6.120867 4.367085 3.710530 6 7 8 9 10 6 C 0.000000 7 H 1.084453 0.000000 8 H 1.085411 1.745324 0.000000 9 C 1.545602 2.153386 2.164930 0.000000 10 H 2.152081 2.523384 3.045477 1.085704 0.000000 11 H 2.160301 2.388111 2.551382 1.088048 1.742312 12 C 2.593906 3.489778 2.787085 1.515689 2.129686 13 H 3.533149 4.325834 3.828867 2.189027 2.430140 14 C 3.020733 4.050434 2.803985 2.539076 3.288046 15 H 2.735594 3.761545 2.229939 2.833997 3.690513 16 H 4.090772 5.122777 3.838669 3.506415 4.155364 11 12 13 14 15 11 H 0.000000 12 C 2.119110 0.000000 13 H 2.567746 1.076806 0.000000 14 C 3.137808 1.316828 2.061849 0.000000 15 H 3.447100 2.102587 3.040015 1.072733 0.000000 16 H 4.035497 2.085041 2.387285 1.073410 1.819457 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 2.614441 -0.379466 -0.281597 2 1 0 3.186072 0.477215 0.025914 3 1 0 3.153771 -1.149428 -0.799865 4 6 0 1.324873 -0.481378 -0.036690 5 1 0 0.786518 -1.351641 -0.364917 6 6 0 0.506763 0.572496 0.672217 7 1 0 1.147577 1.408963 0.928574 8 1 0 0.109554 0.178141 1.602178 9 6 0 -0.654595 1.090563 -0.206270 10 1 0 -0.252011 1.383948 -1.170948 11 1 0 -1.065298 1.991344 0.245133 12 6 0 -1.797827 0.120697 -0.429187 13 1 0 -2.481010 0.416564 -1.207156 14 6 0 -2.040278 -0.991124 0.233465 15 1 0 -1.408206 -1.349358 1.022711 16 1 0 -2.897223 -1.596477 0.006747 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704494 1.9579804 1.7381893 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 219.1975951146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000540 0.000184 0.000115 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615202 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000269713 -0.000092117 -0.000065894 2 1 -0.000008698 0.000005127 0.000010830 3 1 -0.000020256 -0.000022929 -0.000002527 4 6 -0.000213719 0.000067680 -0.000001647 5 1 0.000028044 0.000017149 -0.000002405 6 6 -0.000099047 0.000022548 0.000027559 7 1 -0.000035170 -0.000019884 -0.000012907 8 1 -0.000000853 0.000024943 0.000004223 9 6 0.000113224 -0.000042366 0.000048836 10 1 0.000007289 -0.000035834 -0.000009634 11 1 -0.000024291 -0.000002292 -0.000025788 12 6 -0.000035964 -0.000102712 0.000125750 13 1 0.000045675 -0.000047236 -0.000028846 14 6 -0.000064885 0.000292824 0.000079995 15 1 0.000026570 -0.000028513 -0.000074444 16 1 0.000012369 -0.000036387 -0.000073101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292824 RMS 0.000080923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000270440 RMS 0.000052735 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= -5.72D-06 DEPred=-6.73D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.4000D+00 1.0402D-01 Trust test= 8.49D-01 RLast= 3.47D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00235 0.00610 0.01339 0.01957 Eigenvalues --- 0.02649 0.02678 0.02746 0.03652 0.03849 Eigenvalues --- 0.04462 0.05130 0.05341 0.09127 0.09773 Eigenvalues --- 0.12727 0.13607 0.14547 0.15986 0.16000 Eigenvalues --- 0.16028 0.16043 0.16293 0.20644 0.22203 Eigenvalues --- 0.22987 0.25902 0.28097 0.28421 0.33565 Eigenvalues --- 0.36745 0.37074 0.37228 0.37230 0.37230 Eigenvalues --- 0.37244 0.37249 0.37288 0.37388 0.37882 Eigenvalues --- 0.54160 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63365218D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65725 0.20053 0.12753 0.01469 Iteration 1 RMS(Cart)= 0.00208898 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 R2 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02856 R3 2.48795 -0.00027 -0.00037 -0.00002 -0.00039 2.48756 R4 2.03083 0.00001 0.00007 -0.00005 0.00002 2.03085 R5 2.85499 -0.00008 -0.00033 0.00014 -0.00018 2.85481 R6 2.04932 0.00002 0.00013 -0.00005 0.00008 2.04940 R7 2.05113 -0.00003 0.00017 -0.00020 -0.00003 2.05110 R8 2.92076 0.00007 -0.00042 0.00059 0.00017 2.92093 R9 2.05168 -0.00004 0.00006 -0.00013 -0.00007 2.05162 R10 2.05611 0.00002 0.00011 -0.00006 0.00005 2.05616 R11 2.86424 -0.00003 -0.00008 0.00003 -0.00005 2.86419 R12 2.03487 0.00001 -0.00010 0.00013 0.00003 2.03490 R13 2.48845 -0.00024 -0.00024 -0.00008 -0.00032 2.48812 R14 2.02717 0.00000 -0.00004 0.00006 0.00002 2.02719 R15 2.02845 -0.00001 -0.00001 -0.00001 -0.00002 2.02843 A1 2.02932 -0.00002 -0.00021 0.00005 -0.00016 2.02916 A2 2.12870 0.00001 0.00017 -0.00004 0.00013 2.12883 A3 2.12516 0.00000 0.00004 -0.00001 0.00003 2.12519 A4 2.09041 0.00002 0.00002 0.00007 0.00009 2.09050 A5 2.16965 0.00000 0.00039 -0.00035 0.00004 2.16969 A6 2.02297 -0.00002 -0.00040 0.00027 -0.00014 2.02284 A7 1.90603 0.00000 0.00024 -0.00010 0.00014 1.90617 A8 1.92490 0.00000 -0.00046 0.00018 -0.00027 1.92463 A9 1.95412 -0.00002 0.00033 -0.00017 0.00017 1.95428 A10 1.86915 -0.00001 -0.00048 0.00032 -0.00016 1.86899 A11 1.89635 0.00004 0.00023 0.00018 0.00041 1.89676 A12 1.91111 -0.00001 0.00010 -0.00039 -0.00029 1.91082 A13 1.89334 0.00001 0.00009 -0.00007 0.00002 1.89336 A14 1.90215 -0.00004 0.00002 -0.00030 -0.00028 1.90187 A15 2.02179 0.00001 0.00024 -0.00012 0.00012 2.02192 A16 1.85968 0.00000 -0.00021 0.00015 -0.00006 1.85961 A17 1.89855 -0.00002 -0.00020 0.00027 0.00007 1.89862 A18 1.88185 0.00003 0.00002 0.00009 0.00011 1.88196 A19 1.99214 0.00007 0.00044 -0.00019 0.00026 1.99240 A20 2.22072 -0.00006 -0.00025 0.00004 -0.00020 2.22052 A21 2.07001 -0.00001 -0.00023 0.00015 -0.00008 2.06994 A22 2.14564 -0.00002 0.00009 -0.00016 -0.00007 2.14558 A23 2.11397 0.00002 0.00011 0.00005 0.00016 2.11413 A24 2.02357 0.00000 -0.00020 0.00011 -0.00010 2.02348 D1 3.13591 0.00000 -0.00005 -0.00041 -0.00045 3.13545 D2 0.01394 0.00000 -0.00055 0.00038 -0.00017 0.01377 D3 -0.00643 -0.00003 -0.00042 -0.00038 -0.00080 -0.00724 D4 -3.12840 -0.00003 -0.00093 0.00041 -0.00052 -3.12892 D5 0.00929 -0.00001 0.00166 0.00153 0.00318 0.01247 D6 -2.04025 0.00000 0.00236 0.00109 0.00345 -2.03679 D7 2.11025 0.00003 0.00233 0.00157 0.00390 2.11415 D8 -3.11337 -0.00001 0.00117 0.00229 0.00346 -3.10991 D9 1.12028 0.00000 0.00187 0.00186 0.00373 1.12401 D10 -1.01241 0.00003 0.00183 0.00234 0.00417 -1.00824 D11 -0.89855 -0.00002 -0.00123 -0.00030 -0.00152 -0.90007 D12 -2.91675 -0.00001 -0.00104 -0.00027 -0.00131 -2.91806 D13 1.24147 -0.00003 -0.00125 -0.00008 -0.00133 1.24015 D14 1.20803 0.00000 -0.00056 -0.00041 -0.00096 1.20707 D15 -0.81016 0.00001 -0.00037 -0.00038 -0.00075 -0.81092 D16 -2.93512 -0.00001 -0.00058 -0.00019 -0.00077 -2.93589 D17 -3.03910 0.00000 -0.00094 -0.00014 -0.00108 -3.04019 D18 1.22588 0.00001 -0.00076 -0.00011 -0.00087 1.22501 D19 -0.89908 -0.00001 -0.00097 0.00008 -0.00089 -0.89997 D20 -2.91992 -0.00003 -0.00053 -0.00101 -0.00154 -2.92145 D21 0.24897 0.00000 0.00048 -0.00106 -0.00057 0.24839 D22 -0.78265 -0.00003 -0.00040 -0.00097 -0.00137 -0.78401 D23 2.38624 0.00001 0.00061 -0.00102 -0.00040 2.38583 D24 1.22753 -0.00002 -0.00074 -0.00061 -0.00134 1.22618 D25 -1.88678 0.00002 0.00027 -0.00066 -0.00038 -1.88716 D26 -0.02519 0.00005 0.00039 0.00070 0.00109 -0.02410 D27 3.11628 -0.00009 -0.00120 -0.00094 -0.00214 3.11414 D28 -3.13841 0.00009 0.00143 0.00065 0.00208 -3.13633 D29 0.00305 -0.00005 -0.00015 -0.00099 -0.00114 0.00191 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007541 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-6.245283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.601793 0.482189 4.327865 2 1 0 -8.215151 0.838744 3.520459 3 1 0 -8.004285 0.596537 5.316428 4 6 0 -6.423220 -0.065508 4.118584 5 1 0 -5.836729 -0.404928 4.952706 6 6 0 -5.795366 -0.240514 2.755726 7 1 0 -6.461038 0.164469 2.001408 8 1 0 -5.666012 -1.295087 2.533856 9 6 0 -4.431662 0.479480 2.650445 10 1 0 -4.559406 1.507684 2.974719 11 1 0 -4.132412 0.519120 1.605083 12 6 0 -3.293912 -0.142073 3.435574 13 1 0 -2.422701 0.485116 3.520277 14 6 0 -3.261562 -1.342113 3.976352 15 1 0 -4.087275 -2.025331 3.929558 16 1 0 -2.389564 -1.694275 4.493837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074822 0.000000 3 H 1.073467 1.824454 0.000000 4 C 1.316361 2.094383 2.091148 0.000000 5 H 2.071921 3.042193 2.415269 1.074680 0.000000 6 C 2.501419 2.757711 3.483844 1.510699 2.203512 7 H 2.610493 2.416418 3.682072 2.129967 3.069876 8 H 3.181891 3.467669 4.097373 2.143966 2.583092 9 C 3.586569 3.898818 4.459237 2.533525 2.838449 10 H 3.484073 3.756299 4.263916 2.693913 3.033491 11 H 4.410386 4.521015 5.363904 3.450693 3.868480 12 C 4.443391 5.018744 5.125501 3.203893 2.972658 13 H 5.241679 5.803234 5.864525 4.082317 3.807836 14 C 4.721149 5.431576 5.295998 3.412629 2.909136 15 H 4.335682 5.040797 4.913305 3.055041 2.594827 16 H 5.650829 6.426593 6.119605 4.366243 3.708897 6 7 8 9 10 6 C 0.000000 7 H 1.084494 0.000000 8 H 1.085396 1.745243 0.000000 9 C 1.545692 2.153799 2.164787 0.000000 10 H 2.152151 2.523444 3.045401 1.085668 0.000000 11 H 2.160194 2.388588 2.550666 1.088073 1.742265 12 C 2.594061 3.490199 2.787364 1.515662 2.129685 13 H 3.533546 4.326424 3.828997 2.189192 2.430799 14 C 3.020532 4.050537 2.804352 2.538773 3.287707 15 H 2.735147 3.761348 2.230168 2.833515 3.690097 16 H 4.090714 5.122893 3.838748 3.506205 4.155536 11 12 13 14 15 11 H 0.000000 12 C 2.119187 0.000000 13 H 2.567535 1.076824 0.000000 14 C 3.137752 1.316657 2.061664 0.000000 15 H 3.446658 2.102405 3.039845 1.072743 0.000000 16 H 4.035039 2.084970 2.387188 1.073400 1.819404 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 2.614457 -0.380134 -0.280651 2 1 0 3.186997 0.475406 0.028366 3 1 0 3.153524 -1.150580 -0.798485 4 6 0 1.324585 -0.480358 -0.037772 5 1 0 0.785281 -1.349343 -0.367852 6 6 0 0.507003 0.573921 0.670936 7 1 0 1.147874 1.410703 0.926292 8 1 0 0.110859 0.180045 1.601536 9 6 0 -0.655779 1.090763 -0.206546 10 1 0 -0.254396 1.384754 -1.171500 11 1 0 -1.066833 1.991116 0.245453 12 6 0 -1.798242 0.119816 -0.428514 13 1 0 -2.483381 0.415577 -1.204825 14 6 0 -2.038452 -0.992391 0.233967 15 1 0 -1.405376 -1.349609 1.022884 16 1 0 -2.895986 -1.597772 0.009608 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689820 1.9586831 1.7381960 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 219.2085847342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Gauche5 optimisation\gauche5 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000113 -0.000158 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615732 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000006890 -0.000000396 -0.000003041 2 1 -0.000001013 -0.000000189 0.000005005 3 1 -0.000008963 -0.000004756 0.000001287 4 6 0.000022329 0.000044268 -0.000004910 5 1 -0.000003588 -0.000012322 -0.000007198 6 6 -0.000021019 -0.000032716 0.000015930 7 1 0.000012609 0.000000452 0.000006383 8 1 0.000005434 -0.000006297 -0.000007916 9 6 0.000015653 0.000008013 0.000006265 10 1 0.000002116 -0.000004063 0.000004019 11 1 -0.000000380 -0.000000983 0.000000497 12 6 -0.000019867 0.000035821 0.000001358 13 1 -0.000001079 -0.000009044 -0.000007628 14 6 0.000018180 -0.000032475 -0.000037440 15 1 -0.000001249 0.000007138 0.000010307 16 1 -0.000012272 0.000007551 0.000017085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044268 RMS 0.000014886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024366 RMS 0.000007172 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= -5.30D-07 DEPred=-6.25D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.06D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00228 0.00622 0.01373 0.02035 Eigenvalues --- 0.02621 0.02713 0.02758 0.03733 0.04201 Eigenvalues --- 0.04596 0.05100 0.05344 0.09082 0.09785 Eigenvalues --- 0.12630 0.13613 0.14458 0.15960 0.16000 Eigenvalues --- 0.16008 0.16022 0.16254 0.20518 0.22155 Eigenvalues --- 0.23025 0.25698 0.27770 0.28308 0.33657 Eigenvalues --- 0.36681 0.37090 0.37222 0.37230 0.37230 Eigenvalues --- 0.37238 0.37253 0.37283 0.37405 0.37996 Eigenvalues --- 0.54150 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.24304634D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79646 0.14496 0.03833 0.01580 0.00444 Iteration 1 RMS(Cart)= 0.00033431 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R2 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R3 2.48756 0.00001 0.00003 -0.00006 -0.00002 2.48754 R4 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R5 2.85481 -0.00001 -0.00001 -0.00003 -0.00004 2.85477 R6 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R7 2.05110 0.00001 0.00004 -0.00002 0.00002 2.05112 R8 2.92093 0.00001 -0.00010 0.00013 0.00003 2.92097 R9 2.05162 0.00000 0.00002 -0.00003 -0.00001 2.05161 R10 2.05616 0.00000 0.00001 0.00000 0.00001 2.05617 R11 2.86419 -0.00002 0.00000 -0.00007 -0.00007 2.86411 R12 2.03490 -0.00001 -0.00002 0.00001 -0.00001 2.03489 R13 2.48812 0.00001 0.00004 -0.00006 -0.00002 2.48810 R14 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R15 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 A1 2.02916 -0.00001 -0.00001 -0.00003 -0.00004 2.02912 A2 2.12883 0.00000 0.00001 0.00001 0.00002 2.12885 A3 2.12519 0.00000 0.00001 0.00002 0.00002 2.12521 A4 2.09050 0.00000 -0.00001 0.00004 0.00003 2.09053 A5 2.16969 0.00001 0.00006 -0.00003 0.00003 2.16972 A6 2.02284 -0.00001 -0.00005 0.00001 -0.00005 2.02279 A7 1.90617 0.00000 0.00001 -0.00002 -0.00001 1.90616 A8 1.92463 0.00001 -0.00001 0.00009 0.00008 1.92471 A9 1.95428 0.00000 0.00003 -0.00004 0.00000 1.95428 A10 1.86899 0.00000 -0.00006 0.00006 0.00000 1.86899 A11 1.89676 -0.00001 -0.00005 0.00001 -0.00005 1.89671 A12 1.91082 0.00000 0.00008 -0.00010 -0.00002 1.91080 A13 1.89336 0.00000 0.00002 0.00000 0.00002 1.89338 A14 1.90187 0.00000 0.00005 -0.00008 -0.00002 1.90184 A15 2.02192 -0.00001 0.00001 -0.00002 -0.00001 2.02190 A16 1.85961 0.00000 -0.00004 0.00007 0.00003 1.85964 A17 1.89862 0.00000 -0.00004 0.00005 0.00000 1.89862 A18 1.88196 0.00000 0.00000 -0.00001 -0.00001 1.88195 A19 1.99240 0.00001 0.00001 0.00003 0.00004 1.99244 A20 2.22052 -0.00001 0.00000 -0.00003 -0.00003 2.22049 A21 2.06994 0.00000 -0.00001 0.00000 -0.00001 2.06992 A22 2.14558 0.00000 0.00003 -0.00004 -0.00001 2.14557 A23 2.11413 0.00000 -0.00001 0.00003 0.00003 2.11415 A24 2.02348 0.00000 -0.00002 0.00001 -0.00002 2.02346 D1 3.13545 0.00001 0.00012 0.00025 0.00037 3.13582 D2 0.01377 -0.00001 -0.00009 -0.00029 -0.00038 0.01339 D3 -0.00724 0.00000 0.00012 0.00001 0.00013 -0.00711 D4 -3.12892 -0.00001 -0.00009 -0.00053 -0.00062 -3.12954 D5 0.01247 0.00001 -0.00021 0.00077 0.00056 0.01303 D6 -2.03679 0.00000 -0.00014 0.00066 0.00052 -2.03628 D7 2.11415 0.00000 -0.00025 0.00074 0.00049 2.11464 D8 -3.10991 0.00000 -0.00041 0.00025 -0.00017 -3.11008 D9 1.12401 -0.00001 -0.00034 0.00013 -0.00020 1.12380 D10 -1.00824 -0.00001 -0.00045 0.00022 -0.00023 -1.00847 D11 -0.90007 0.00001 0.00000 0.00043 0.00043 -0.89964 D12 -2.91806 0.00000 0.00001 0.00039 0.00040 -2.91767 D13 1.24015 0.00001 -0.00003 0.00047 0.00044 1.24059 D14 1.20707 0.00000 0.00000 0.00039 0.00038 1.20745 D15 -0.81092 0.00000 0.00000 0.00035 0.00035 -0.81057 D16 -2.93589 0.00000 -0.00004 0.00043 0.00039 -2.93550 D17 -3.04019 0.00000 -0.00006 0.00040 0.00035 -3.03984 D18 1.22501 0.00000 -0.00005 0.00036 0.00031 1.22532 D19 -0.89997 0.00000 -0.00010 0.00045 0.00036 -0.89961 D20 -2.92145 0.00000 0.00017 -0.00058 -0.00041 -2.92186 D21 0.24839 0.00000 0.00027 -0.00058 -0.00031 0.24808 D22 -0.78401 0.00000 0.00017 -0.00056 -0.00039 -0.78440 D23 2.38583 0.00000 0.00026 -0.00056 -0.00030 2.38554 D24 1.22618 0.00000 0.00010 -0.00046 -0.00036 1.22582 D25 -1.88716 0.00000 0.00019 -0.00046 -0.00026 -1.88742 D26 -0.02410 -0.00001 -0.00025 -0.00001 -0.00025 -0.02435 D27 3.11414 0.00002 0.00016 0.00026 0.00042 3.11456 D28 -3.13633 -0.00001 -0.00015 0.00000 -0.00015 -3.13649 D29 0.00191 0.00002 0.00026 0.00026 0.00052 0.00243 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.411732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5107 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0854 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0857 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0881 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0727 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2623 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9732 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7645 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7769 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3139 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.9001 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2153 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2731 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.9723 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.0855 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6761 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.482 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4814 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9689 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8474 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5481 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7829 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8282 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.156 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2265 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5986 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9325 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1306 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9366 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6483 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.789 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4147 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.274 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.7144 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -116.6997 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 121.1316 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.185 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.4009 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -57.7678 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -51.5705 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -167.1927 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.0552 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 69.16 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -46.4622 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -168.2143 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -174.1899 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 70.1879 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -51.5642 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -167.387 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 14.2318 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -44.9206 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 136.6982 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 70.255 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -108.1262 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.3808 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.4271 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6985 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.601793 0.482189 4.327865 2 1 0 -8.215151 0.838744 3.520459 3 1 0 -8.004285 0.596537 5.316428 4 6 0 -6.423220 -0.065508 4.118584 5 1 0 -5.836729 -0.404928 4.952706 6 6 0 -5.795366 -0.240514 2.755726 7 1 0 -6.461038 0.164469 2.001408 8 1 0 -5.666012 -1.295087 2.533856 9 6 0 -4.431662 0.479480 2.650445 10 1 0 -4.559406 1.507684 2.974719 11 1 0 -4.132412 0.519120 1.605083 12 6 0 -3.293912 -0.142073 3.435574 13 1 0 -2.422701 0.485116 3.520277 14 6 0 -3.261562 -1.342113 3.976352 15 1 0 -4.087275 -2.025331 3.929558 16 1 0 -2.389564 -1.694275 4.493837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074822 0.000000 3 H 1.073467 1.824454 0.000000 4 C 1.316361 2.094383 2.091148 0.000000 5 H 2.071921 3.042193 2.415269 1.074680 0.000000 6 C 2.501419 2.757711 3.483844 1.510699 2.203512 7 H 2.610493 2.416418 3.682072 2.129967 3.069876 8 H 3.181891 3.467669 4.097373 2.143966 2.583092 9 C 3.586569 3.898818 4.459237 2.533525 2.838449 10 H 3.484073 3.756299 4.263916 2.693913 3.033491 11 H 4.410386 4.521015 5.363904 3.450693 3.868480 12 C 4.443391 5.018744 5.125501 3.203893 2.972658 13 H 5.241679 5.803234 5.864525 4.082317 3.807836 14 C 4.721149 5.431576 5.295998 3.412629 2.909136 15 H 4.335682 5.040797 4.913305 3.055041 2.594827 16 H 5.650829 6.426593 6.119605 4.366243 3.708897 6 7 8 9 10 6 C 0.000000 7 H 1.084494 0.000000 8 H 1.085396 1.745243 0.000000 9 C 1.545692 2.153799 2.164787 0.000000 10 H 2.152151 2.523444 3.045401 1.085668 0.000000 11 H 2.160194 2.388588 2.550666 1.088073 1.742265 12 C 2.594061 3.490199 2.787364 1.515662 2.129685 13 H 3.533546 4.326424 3.828997 2.189192 2.430799 14 C 3.020532 4.050537 2.804352 2.538773 3.287707 15 H 2.735147 3.761348 2.230168 2.833515 3.690097 16 H 4.090714 5.122893 3.838748 3.506205 4.155536 11 12 13 14 15 11 H 0.000000 12 C 2.119187 0.000000 13 H 2.567535 1.076824 0.000000 14 C 3.137752 1.316657 2.061664 0.000000 15 H 3.446658 2.102405 3.039845 1.072743 0.000000 16 H 4.035039 2.084970 2.387188 1.073400 1.819404 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 2.614457 -0.380134 -0.280651 2 1 0 3.186997 0.475406 0.028366 3 1 0 3.153524 -1.150580 -0.798485 4 6 0 1.324585 -0.480358 -0.037772 5 1 0 0.785281 -1.349343 -0.367852 6 6 0 0.507003 0.573921 0.670936 7 1 0 1.147874 1.410703 0.926292 8 1 0 0.110859 0.180045 1.601536 9 6 0 -0.655779 1.090763 -0.206546 10 1 0 -0.254396 1.384754 -1.171500 11 1 0 -1.066833 1.991116 0.245453 12 6 0 -1.798242 0.119816 -0.428514 13 1 0 -2.483381 0.415577 -1.204825 14 6 0 -2.038452 -0.992391 0.233967 15 1 0 -1.405376 -1.349609 1.022884 16 1 0 -2.895986 -1.597772 0.009608 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689820 1.9586831 1.7381960 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84387 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11518 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39466 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59945 1.64420 1.66549 Alpha virt. eigenvalues -- 1.73586 1.75848 1.99734 2.06058 2.29489 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197658 0.399624 0.396618 0.543228 -0.039353 -0.080316 2 H 0.399624 0.472492 -0.021926 -0.054725 0.002184 -0.001779 3 H 0.396618 -0.021926 0.467613 -0.051679 -0.001927 0.002684 4 C 0.543228 -0.054725 -0.051679 5.292505 0.396220 0.270671 5 H -0.039353 0.002184 -0.001927 0.396220 0.440899 -0.037754 6 C -0.080316 -0.001779 0.002684 0.270671 -0.037754 5.435301 7 H 0.001763 0.002423 0.000067 -0.051084 0.002104 0.396046 8 H 0.000438 0.000082 -0.000063 -0.047954 -0.000477 0.384663 9 C 0.000543 0.000034 -0.000076 -0.092494 -0.001412 0.254589 10 H 0.000799 0.000054 -0.000012 -0.001033 0.000056 -0.042949 11 H -0.000017 -0.000002 0.000001 0.003914 0.000018 -0.039096 12 C 0.000151 -0.000001 0.000001 0.001982 0.002488 -0.071673 13 H 0.000000 0.000000 0.000000 -0.000077 -0.000002 0.002176 14 C 0.000082 0.000000 0.000000 -0.000785 0.001915 -0.004262 15 H 0.000026 0.000000 0.000000 -0.000088 0.000118 -0.000061 16 H 0.000000 0.000000 0.000000 -0.000007 0.000035 0.000041 7 8 9 10 11 12 1 C 0.001763 0.000438 0.000543 0.000799 -0.000017 0.000151 2 H 0.002423 0.000082 0.000034 0.000054 -0.000002 -0.000001 3 H 0.000067 -0.000063 -0.000076 -0.000012 0.000001 0.000001 4 C -0.051084 -0.047954 -0.092494 -0.001033 0.003914 0.001982 5 H 0.002104 -0.000477 -0.001412 0.000056 0.000018 0.002488 6 C 0.396046 0.384663 0.254589 -0.042949 -0.039096 -0.071673 7 H 0.491214 -0.023896 -0.039836 -0.000660 -0.002521 0.003142 8 H -0.023896 0.507691 -0.046598 0.003361 -0.000847 -0.002214 9 C -0.039836 -0.046598 5.452411 0.381807 0.384874 0.264603 10 H -0.000660 0.003361 0.381807 0.505617 -0.026780 -0.047581 11 H -0.002521 -0.000847 0.384874 -0.026780 0.502876 -0.049779 12 C 0.003142 -0.002214 0.264603 -0.047581 -0.049779 5.257822 13 H -0.000028 0.000005 -0.040839 -0.001427 0.000128 0.403746 14 C -0.000040 0.000830 -0.069930 0.001863 -0.000079 0.543300 15 H 0.000021 0.001450 -0.002592 0.000039 0.000066 -0.051212 16 H 0.000000 -0.000023 0.002439 -0.000046 -0.000059 -0.051110 13 14 15 16 1 C 0.000000 0.000082 0.000026 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000077 -0.000785 -0.000088 -0.000007 5 H -0.000002 0.001915 0.000118 0.000035 6 C 0.002176 -0.004262 -0.000061 0.000041 7 H -0.000028 -0.000040 0.000021 0.000000 8 H 0.000005 0.000830 0.001450 -0.000023 9 C -0.040839 -0.069930 -0.002592 0.002439 10 H -0.001427 0.001863 0.000039 -0.000046 11 H 0.000128 -0.000079 0.000066 -0.000059 12 C 0.403746 0.543300 -0.051212 -0.051110 13 H 0.460171 -0.045094 0.002263 -0.002687 14 C -0.045094 5.213218 0.398278 0.397769 15 H 0.002263 0.398278 0.465366 -0.022113 16 H -0.002687 0.397769 -0.022113 0.463657 Mulliken charges: 1 1 C -0.421245 2 H 0.201541 3 H 0.208698 4 C -0.208595 5 H 0.234889 6 C -0.468280 7 H 0.221285 8 H 0.223552 9 C -0.447523 10 H 0.226893 11 H 0.227305 12 C -0.203663 13 H 0.221665 14 C -0.437067 15 H 0.208439 16 H 0.212105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011006 4 C 0.026295 6 C -0.023442 9 C 0.006675 12 C 0.018001 14 C -0.016522 Electronic spatial extent (au): = 750.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2284 Y= 0.3786 Z= -0.0427 Tot= 0.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7199 YY= -37.6421 ZZ= -40.0106 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0710 YY= 1.1488 ZZ= -1.2197 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4451 YYY= 0.5180 ZZZ= 0.6889 XYY= -1.0212 XXY= -1.1205 XXZ= -6.7558 XZZ= -2.3414 YZZ= 0.7189 YYZ= 0.3014 XYZ= 4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0250 YYYY= -195.5537 ZZZZ= -100.9012 XXXY= 13.6818 XXXZ= 6.6210 YYYX= 2.3307 YYYZ= 2.2298 ZZZX= 2.7124 ZZZY= -2.5358 XXYY= -146.2553 XXZZ= -145.7329 YYZZ= -49.1556 XXYZ= 6.1488 YYXZ= -3.9376 ZZXY= -1.4477 N-N= 2.192085847342D+02 E-N=-9.766049227881D+02 KE= 2.312730361220D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche5 optimisation||0,1|C,-7.6017931335,0.4821892784,4.3278648669|H,-8.21515 05281,0.838743586,3.5204592142|H,-8.0042845655,0.5965370321,5.31642809 48|C,-6.4232201103,-0.0655082883,4.1185844449|H,-5.8367287143,-0.40492 78319,4.9527061169|C,-5.7953662153,-0.240513921,2.7557260788|H,-6.4610 38336,0.1644688108,2.0014075827|H,-5.6660122094,-1.2950872574,2.533856 0614|C,-4.4316622709,0.4794803534,2.6504450958|H,-4.5594059125,1.50768 41597,2.974719372|H,-4.132412138,0.5191202087,1.6050830783|C,-3.293912 436,-0.1420725245,3.4355738812|H,-2.4227010389,0.4851161187,3.52027654 1|C,-3.2615616127,-1.3421134363,3.9763522148|H,-4.0872751416,-2.025330 5495,3.9295579005|H,-2.389564407,-1.694275499,4.4938369558||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6896157|RMSD=4.117e-009|RMSF=1.489e-0 05|Dipole=0.0945571,0.0749104,-0.12644|Quadrupole=0.2196632,-0.3449618 ,0.1252986,-0.1664756,0.628885,-0.9789944|PG=C01 [X(C6H10)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:59:55 2015.