Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4). chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.14536 -0.01858 0.11112 H -2.42072 -0.80571 0.12644 H -3.40392 0.48828 1.01728 C -4.77859 1.46925 -1.07803 H -4.55552 2.17451 -0.30489 H -5.75374 1.0595 -0.91651 C -4.7391 2.1768 -2.44529 H -5.46374 2.96393 -2.46062 H -3.76395 2.58655 -2.60682 C -3.73566 0.33637 -1.05598 H -3.47709 -0.17049 -1.96214 C -4.05971 0.46165 -4.14584 H -3.04673 0.61415 -3.83681 H -4.28279 -0.24361 -4.91898 C -5.06017 1.16175 -3.55804 H -6.07315 1.00926 -3.86707 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(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,15) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,15) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,15) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,15) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(7,15,12) 120.0 estimate D2E/DX2 ! ! A23 A(7,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,10,11) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,10,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 180.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -60.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,15) -180.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,15) -60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,15) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 30.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -150.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) -90.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) 90.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) 150.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) -30.0 estimate D2E/DX2 ! ! D20 D(4,7,15,12) -90.0 estimate D2E/DX2 ! ! D21 D(4,7,15,16) 90.0 estimate D2E/DX2 ! ! D22 D(8,7,15,12) 150.0 estimate D2E/DX2 ! ! D23 D(8,7,15,16) -30.0 estimate D2E/DX2 ! ! D24 D(9,7,15,12) 30.0 estimate D2E/DX2 ! ! D25 D(9,7,15,16) -150.0 estimate D2E/DX2 ! ! D26 D(13,12,15,7) -0.0001 estimate D2E/DX2 ! ! D27 D(13,12,15,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,12,15,7) 180.0 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 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 -3.145357 -0.018585 0.111117 2 1 0 -2.420721 -0.805711 0.126438 3 1 0 -3.403921 0.488282 1.017279 4 6 0 -4.778593 1.469247 -1.078031 5 1 0 -4.555516 2.174507 -0.304892 6 1 0 -5.753743 1.059499 -0.916511 7 6 0 -4.739104 2.176801 -2.445294 8 1 0 -5.463741 2.963926 -2.460615 9 1 0 -3.763954 2.586548 -2.606815 10 6 0 -3.735657 0.336375 -1.055981 11 1 0 -3.477092 -0.170492 -1.962143 12 6 0 -4.059713 0.461653 -4.145845 13 1 0 -3.046726 0.614150 -3.836811 14 1 0 -4.282789 -0.243607 -4.918985 15 6 0 -5.060168 1.161754 -3.558038 16 1 0 -6.073154 1.009258 -3.867073 --------------------------------------------------------------------- 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 2.509019 3.490808 2.691159 0.000000 5 H 2.640315 3.691219 2.432624 1.070000 0.000000 6 H 3.003658 3.959266 3.096368 1.070000 1.747303 7 C 3.727598 4.569911 4.077159 1.540000 2.148263 8 H 4.569911 5.492084 4.739981 2.148263 2.468846 9 H 3.815302 4.558768 4.203142 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 2.425200 3.052261 2.272510 3.067328 12 C 4.380456 4.748148 5.204673 3.308098 4.234691 13 H 3.999526 4.256199 4.868842 3.367702 4.145553 14 H 5.162006 5.407361 6.045436 4.234691 5.216465 15 C 4.303765 4.940947 4.912254 2.514809 3.444314 16 H 5.045241 5.708110 5.590449 3.109057 4.043534 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514809 3.444314 2.732978 0.000000 11 H 2.790944 2.708485 3.744306 2.845902 1.070000 12 C 3.695370 2.509019 3.327561 2.640315 3.109335 13 H 4.006798 2.691159 3.641061 2.432624 2.878333 14 H 4.458877 3.490808 4.210284 3.691218 3.944430 15 C 2.732978 1.540000 2.148263 2.148263 2.948875 16 H 2.968226 2.272510 2.483995 3.067328 3.717379 11 12 13 14 15 11 H 0.000000 12 C 2.346829 0.000000 13 H 2.077319 1.070000 0.000000 14 H 3.065519 1.070000 1.853294 0.000000 15 C 2.613022 1.355200 2.105120 2.105120 0.000000 16 H 3.429302 2.105120 3.052261 2.425200 1.070000 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 -2.510009 -0.597307 0.023553 2 1 0 -2.904760 -1.587870 0.112190 3 1 0 -3.171476 0.243725 0.018249 4 6 0 -0.604119 1.017752 -0.209565 5 1 0 -1.247009 1.704808 0.299893 6 1 0 -0.543037 1.286156 -1.243552 7 6 0 0.801395 1.068275 0.417792 8 1 0 1.196146 2.058838 0.329154 9 1 0 0.740313 0.799872 1.451779 10 6 0 -1.172265 -0.407918 -0.081993 11 1 0 -0.510798 -1.248949 -0.076688 12 6 0 1.827623 -1.201293 0.115979 13 1 0 1.264439 -1.525432 0.966071 14 1 0 2.470513 -1.888348 -0.393479 15 6 0 1.726676 0.079429 -0.315447 16 1 0 2.289862 0.403569 -1.165537 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169758 2.2334483 1.7705371 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 219.9050707266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=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) = -231.676752132 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.395432 0.400058 -0.084854 0.000227 -0.001183 2 H 0.395432 0.467298 -0.019343 0.002626 0.000056 -0.000061 3 H 0.400058 -0.019343 0.469008 -0.001427 0.001543 0.000259 4 C -0.084854 0.002626 -0.001427 5.454203 0.391913 0.383575 5 H 0.000227 0.000056 0.001543 0.391913 0.484523 -0.021920 6 H -0.001183 -0.000061 0.000259 0.383575 -0.021920 0.498790 7 C 0.002572 -0.000077 0.000010 0.238590 -0.039045 -0.045897 8 H -0.000046 0.000001 -0.000001 -0.042348 -0.001685 -0.001221 9 H 0.000224 -0.000003 0.000006 -0.044586 -0.001289 0.003191 10 C 0.533945 -0.051971 -0.054636 0.278474 -0.045841 -0.047190 11 H -0.037175 -0.000871 0.001835 -0.031979 0.001719 0.001069 12 C 0.000239 0.000009 -0.000004 0.001246 -0.000082 0.000365 13 H 0.000071 0.000000 -0.000001 0.000337 -0.000012 0.000022 14 H -0.000001 0.000000 0.000000 -0.000066 0.000001 0.000001 15 C 0.000353 0.000003 -0.000008 -0.098249 0.004044 -0.001067 16 H -0.000001 0.000000 0.000000 0.001051 -0.000031 0.000496 7 8 9 10 11 12 1 C 0.002572 -0.000046 0.000224 0.533945 -0.037175 0.000239 2 H -0.000077 0.000001 -0.000003 -0.051971 -0.000871 0.000009 3 H 0.000010 -0.000001 0.000006 -0.054636 0.001835 -0.000004 4 C 0.238590 -0.042348 -0.044586 0.278474 -0.031979 0.001246 5 H -0.039045 -0.001685 -0.001289 -0.045841 0.001719 -0.000082 6 H -0.045897 -0.001221 0.003191 -0.047190 0.001069 0.000365 7 C 5.452833 0.389766 0.392583 -0.086644 -0.002845 -0.090268 8 H 0.389766 0.491407 -0.021227 0.003946 0.000022 0.002704 9 H 0.392583 -0.021227 0.481330 -0.000737 0.000623 -0.000395 10 C -0.086644 0.003946 -0.000737 5.327861 0.391795 -0.008251 11 H -0.002845 0.000022 0.000623 0.391795 0.421471 -0.000667 12 C -0.090268 0.002704 -0.000395 -0.008251 -0.000667 5.248869 13 H -0.001637 0.000026 0.001537 -0.000752 -0.001373 0.402259 14 H 0.002470 -0.000055 0.000054 0.000148 0.000296 0.394429 15 C 0.282186 -0.041960 -0.045882 -0.010218 0.001800 0.520198 16 H -0.029946 -0.001477 0.001593 0.000035 0.000092 -0.039669 13 14 15 16 1 C 0.000071 -0.000001 0.000353 -0.000001 2 H 0.000000 0.000000 0.000003 0.000000 3 H -0.000001 0.000000 -0.000008 0.000000 4 C 0.000337 -0.000066 -0.098249 0.001051 5 H -0.000012 0.000001 0.004044 -0.000031 6 H 0.000022 0.000001 -0.001067 0.000496 7 C -0.001637 0.002470 0.282186 -0.029946 8 H 0.000026 -0.000055 -0.041960 -0.001477 9 H 0.001537 0.000054 -0.045882 0.001593 10 C -0.000752 0.000148 -0.010218 0.000035 11 H -0.001373 0.000296 0.001800 0.000092 12 C 0.402259 0.394429 0.520198 -0.039669 13 H 0.461584 -0.018301 -0.054743 0.001916 14 H -0.018301 0.458660 -0.049547 -0.001310 15 C -0.054743 -0.049547 5.314398 0.400334 16 H 0.001916 -0.001310 0.400334 0.440352 Mulliken charges: 1 1 C -0.428676 2 H 0.206900 3 H 0.202700 4 C -0.448507 5 H 0.225879 6 H 0.230769 7 C -0.464651 8 H 0.222150 9 H 0.232980 10 C -0.229963 11 H 0.254186 12 C -0.430982 13 H 0.209068 14 H 0.213220 15 C -0.221642 16 H 0.226565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 4 C 0.008142 7 C -0.009521 10 C 0.024224 12 C -0.008693 15 C 0.004923 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050707266D+02 E-N=-9.779556010404D+02 KE= 2.311595870568D+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 -0.019618873 0.010514476 -0.048895906 2 1 0.001852770 -0.001171269 0.005241304 3 1 0.003113695 -0.001861731 0.004835847 4 6 0.019720717 -0.016521731 -0.017007385 5 1 0.000634563 0.004477248 0.008766818 6 1 -0.010272978 -0.003266726 0.002062746 7 6 -0.015551858 -0.019754938 -0.011601617 8 1 -0.005048619 0.009710330 -0.000681633 9 1 0.007445426 0.004493094 -0.001740306 10 6 0.014167443 -0.001069950 0.061277641 11 1 -0.004900151 0.001058286 0.003955144 12 6 -0.045433107 0.025546843 0.013346390 13 1 0.003227785 -0.000874269 -0.006145986 14 1 0.004553069 -0.003234433 -0.001482020 15 6 0.049739451 -0.009042932 -0.014346976 16 1 -0.003629333 0.000997704 0.002415938 ------------------------------------------------------------------- Cartesian Forces: Max 0.061277641 RMS 0.017586737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041772587 RMS 0.011908183 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=-3.59499947D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347128 RMS(Int)= 0.01409446 Iteration 2 RMS(Cart)= 0.02373158 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R2 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R3 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R4 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R5 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R6 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R7 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R8 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R9 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R10 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R11 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R12 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R13 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R14 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R15 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 A1 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A2 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A3 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A4 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A5 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A6 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A7 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A8 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A9 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A10 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A11 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A12 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A13 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A14 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A15 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A16 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A17 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A18 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A19 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A20 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A21 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A22 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A23 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A24 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 D1 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D2 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D3 0.00000 -0.00070 0.00000 -0.01280 -0.01286 -0.01286 D4 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D5 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D6 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D7 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D8 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D9 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D10 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D11 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D12 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D15 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D16 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D17 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D18 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D19 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D20 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D21 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D22 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D23 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D24 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D25 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D26 0.00000 -0.00209 0.00000 -0.02528 -0.02501 -0.02502 D27 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D28 3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D29 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.062109 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164840 0.041977 0.402939 2 1 0 -2.459638 -0.748057 0.573719 3 1 0 -3.444936 0.656314 1.236888 4 6 0 -4.690889 1.352592 -1.073114 5 1 0 -4.505151 2.119255 -0.333279 6 1 0 -5.684126 0.953948 -0.905271 7 6 0 -4.674689 2.046329 -2.485083 8 1 0 -5.417632 2.832740 -2.437446 9 1 0 -3.711605 2.501805 -2.666531 10 6 0 -3.672278 0.249901 -0.796684 11 1 0 -3.379575 -0.380350 -1.602226 12 6 0 -4.178985 0.619438 -4.512234 13 1 0 -3.125749 0.779937 -4.398855 14 1 0 -4.510876 0.026411 -5.342270 15 6 0 -5.045788 1.170228 -3.683944 16 1 0 -6.093191 1.041137 -3.878811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072674 0.000000 3 H 1.073003 1.839257 0.000000 4 C 2.495049 3.478975 2.715384 0.000000 5 H 2.579444 3.637066 2.393674 1.081493 0.000000 6 H 2.981594 3.934661 3.113101 1.083332 1.753596 7 C 3.825930 4.698012 4.159027 1.573274 2.159705 8 H 4.575064 5.535246 4.704156 2.140186 2.401916 9 H 3.971316 4.756916 4.325925 2.195146 2.494018 10 C 1.319023 2.084328 2.086210 1.526404 2.098311 11 H 2.060378 2.390864 3.023163 2.236648 3.020790 12 C 5.051819 5.540137 5.795912 3.553465 4.451910 13 H 4.858326 5.244517 5.646128 3.719967 4.497269 14 H 5.900803 6.309224 6.694649 4.474020 5.428630 15 C 4.638268 5.338136 5.200137 2.641145 3.524188 16 H 5.282702 6.019049 5.773363 3.152046 4.031751 6 7 8 9 10 6 H 0.000000 7 C 2.169808 0.000000 8 H 2.438942 1.082901 0.000000 9 H 3.064105 1.080701 1.752863 0.000000 10 C 2.134246 2.661330 3.522700 2.927276 0.000000 11 H 2.752644 2.888863 3.895538 3.090276 1.063856 12 C 3.922694 2.528059 3.276843 2.677381 3.768106 13 H 4.333670 2.768661 3.648815 2.511772 3.681748 14 H 4.682286 3.502916 4.139528 3.731754 4.627693 15 C 2.859244 1.530534 2.110917 2.142025 3.327131 16 H 3.002812 2.228236 2.396613 3.045510 3.998297 11 12 13 14 15 11 H 0.000000 12 C 3.179116 0.000000 13 H 3.038392 1.071411 0.000000 14 H 3.928514 1.072750 1.837502 0.000000 15 C 3.084495 1.319387 2.085660 2.084345 0.000000 16 H 3.816697 2.059912 3.023968 2.382247 1.073168 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 -2.731284 -0.559726 0.041937 2 1 0 -3.219121 -1.514119 0.084115 3 1 0 -3.339374 0.320843 0.120424 4 6 0 -0.697090 0.867109 -0.184930 5 1 0 -1.311873 1.570443 0.360039 6 1 0 -0.664773 1.178636 -1.222000 7 6 0 0.760260 0.962992 0.399988 8 1 0 1.050311 2.001915 0.304151 9 1 0 0.758858 0.708001 1.450174 10 6 0 -1.423135 -0.473072 -0.103183 11 1 0 -0.848124 -1.364433 -0.184584 12 6 0 2.299001 -1.021213 0.106245 13 1 0 1.942045 -1.464301 1.014087 14 1 0 3.068608 -1.535689 -0.435800 15 6 0 1.839813 0.143276 -0.310761 16 1 0 2.278056 0.582508 -1.186380 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132892 1.7685480 1.5204082 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 214.3920783819 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 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=4722643. 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) = -231.685713839 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.001191423 0.000594768 -0.007365982 2 1 -0.000277353 0.000063715 0.002874523 3 1 0.002142698 -0.000538853 0.002704624 4 6 0.003312888 -0.003621557 -0.005951374 5 1 -0.005164271 0.003830953 0.000694323 6 1 -0.002349782 -0.000014872 -0.000178810 7 6 -0.002120458 -0.008591465 -0.002227270 8 1 0.001812957 0.004413503 0.001264047 9 1 0.002559160 0.000253880 0.002117260 10 6 -0.002566933 0.008749338 0.001107686 11 1 -0.000335513 -0.003851243 -0.008552948 12 6 -0.004765427 0.005225144 0.003766783 13 1 0.002912224 -0.002941044 -0.000675808 14 1 0.002466597 -0.000398050 -0.001000167 15 6 0.006472124 -0.000806384 0.006979689 16 1 -0.002907489 -0.002367832 0.004443425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008749338 RMS 0.003787994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020590605 RMS 0.005095260 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388399D-03 EMin= 2.36496626D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589738 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880257 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002684 RMS(Int)= 0.00032847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R2 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R3 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R4 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R5 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R6 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R7 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R8 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R9 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R10 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R11 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R12 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R13 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R14 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R15 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 A1 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A2 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A3 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A4 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A5 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A6 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A7 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A8 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A9 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A10 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A11 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A12 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A13 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A14 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A15 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A16 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A17 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A18 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A19 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A20 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A21 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A22 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A23 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A24 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 D1 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D2 0.00597 -0.00058 -0.00183 -0.01519 -0.01706 -0.01109 D3 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D4 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D5 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04555 D6 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D7 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D8 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98913 D9 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D10 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10928 D11 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D12 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D15 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D16 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D17 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53277 D18 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D19 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D20 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D21 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D22 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D23 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D24 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D25 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D26 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D27 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D28 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D29 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.576124 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140157 0.009431 0.229031 2 1 0 -2.454077 -0.811499 0.316321 3 1 0 -3.317642 0.587452 1.117634 4 6 0 -4.731264 1.414240 -1.076457 5 1 0 -4.525932 2.172150 -0.326193 6 1 0 -5.729513 1.019960 -0.897712 7 6 0 -4.737785 2.115674 -2.469621 8 1 0 -5.519529 2.870849 -2.436077 9 1 0 -3.787008 2.614043 -2.626128 10 6 0 -3.731725 0.288269 -0.906621 11 1 0 -3.522604 -0.306139 -1.772847 12 6 0 -4.096235 0.539519 -4.317272 13 1 0 -3.050024 0.634766 -4.093983 14 1 0 -4.360931 -0.121604 -5.120579 15 6 0 -5.008950 1.189962 -3.637652 16 1 0 -6.046571 1.046534 -3.884047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073430 0.000000 3 H 1.074814 1.828910 0.000000 4 C 2.491868 3.475532 2.737871 0.000000 5 H 2.627927 3.688844 2.460868 1.086041 0.000000 6 H 2.999247 3.944185 3.172665 1.088075 1.761472 7 C 3.777750 4.641674 4.149779 1.559795 2.154613 8 H 4.577327 5.525611 4.763514 2.142811 2.434548 9 H 3.918463 4.708402 4.282888 2.175460 2.455805 10 C 1.310500 2.082658 2.087723 1.515167 2.125245 11 H 2.062369 2.400367 3.032391 2.214841 3.039966 12 C 4.675890 5.098246 5.490602 3.416325 4.333455 13 H 4.368938 4.679489 5.218698 3.541131 4.328752 14 H 5.488696 5.802752 6.364473 4.341761 5.317394 15 C 4.453906 5.115381 5.082941 2.585949 3.487658 16 H 5.142007 5.831071 5.716172 3.122147 4.029600 6 7 8 9 10 6 H 0.000000 7 C 2.157548 0.000000 8 H 2.415875 1.087446 0.000000 9 H 3.049893 1.084824 1.761732 0.000000 10 C 2.127582 2.606632 3.493593 2.892919 0.000000 11 H 2.719346 2.797738 3.810621 3.053762 1.071167 12 C 3.819922 2.511904 3.316588 2.694298 3.439263 13 H 4.188577 2.771313 3.721179 2.572019 3.277812 14 H 4.583535 3.489271 4.183740 3.746391 4.280343 15 C 2.838200 1.514849 2.128345 2.131744 3.146884 16 H 3.003236 2.203765 2.387994 3.024082 3.846887 11 12 13 14 15 11 H 0.000000 12 C 2.741950 0.000000 13 H 2.548786 1.074005 0.000000 14 H 3.456032 1.073523 1.828789 0.000000 15 C 2.815145 1.310728 2.086593 2.083077 0.000000 16 H 3.557710 2.061203 3.031983 2.394774 1.076076 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 -2.598268 -0.598165 0.051830 2 1 0 -3.029880 -1.580679 0.076869 3 1 0 -3.273499 0.229460 0.171518 4 6 0 -0.655564 0.942976 -0.193512 5 1 0 -1.273007 1.651320 0.351004 6 1 0 -0.620661 1.252827 -1.235952 7 6 0 0.791729 1.036224 0.380602 8 1 0 1.123749 2.060348 0.227397 9 1 0 0.769180 0.839708 1.447240 10 6 0 -1.311044 -0.421018 -0.118716 11 1 0 -0.668853 -1.271585 -0.226070 12 6 0 2.047632 -1.123009 0.115870 13 1 0 1.563627 -1.559446 0.969538 14 1 0 2.750169 -1.741227 -0.410153 15 6 0 1.788312 0.101419 -0.273409 16 1 0 2.282391 0.488711 -1.147383 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028234 2.0011572 1.6448813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7265113998 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 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=4722987. 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) = -231.687817232 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.004193958 -0.001411207 0.005886748 2 1 0.000145047 0.000186267 0.001081591 3 1 0.000754818 -0.000571714 0.000726312 4 6 -0.002754328 -0.001946443 -0.001927804 5 1 -0.003466553 -0.000865242 0.000240472 6 1 0.000456293 0.000932360 0.000458036 7 6 0.004324721 0.000093410 -0.001104775 8 1 0.003706900 0.000869877 -0.000893386 9 1 -0.000340835 0.000498871 0.001860518 10 6 -0.002258564 0.006040681 -0.007970410 11 1 -0.002081179 -0.001586935 -0.001667165 12 6 0.005332422 -0.002776490 -0.004229185 13 1 0.000955081 0.000809546 -0.001750489 14 1 0.001021978 -0.000017372 -0.000214062 15 6 -0.009524712 -0.000254479 0.009656866 16 1 -0.000465048 -0.000001130 -0.000153267 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656866 RMS 0.003175166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349691 RMS 0.002346515 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= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80932546D-03 EMin= 2.32084450D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059491 RMS(Int)= 0.01152108 Iteration 2 RMS(Cart)= 0.02190841 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R2 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R3 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R4 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R5 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R6 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R7 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R8 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R9 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R10 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R11 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R12 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R13 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R14 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R15 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 A1 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A2 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A3 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A4 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A5 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A6 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A7 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A8 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A9 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A10 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A11 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A12 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A13 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A14 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A15 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A16 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A17 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A18 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A19 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A20 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A21 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A22 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A23 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A24 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 D1 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D2 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D3 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D4 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 D5 -1.04555 0.00061 0.00959 0.05308 0.06271 -0.98283 D6 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D7 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D8 0.98913 0.00028 0.00953 0.04935 0.05894 1.04807 D9 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D10 -1.10928 0.00078 0.01492 0.04577 0.06074 -1.04854 D11 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D12 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D15 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D16 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D17 1.53277 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D18 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D19 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D20 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D21 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D22 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D23 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D24 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D25 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D26 -0.01872 -0.00090 -0.00096 -0.00384 -0.00471 -0.02343 D27 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D28 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D29 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.339247 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134165 0.038728 0.222959 2 1 0 -2.470967 -0.799885 0.316401 3 1 0 -3.225934 0.670940 1.087477 4 6 0 -4.784593 1.410418 -1.064937 5 1 0 -4.616749 2.165628 -0.305757 6 1 0 -5.795715 1.036029 -0.933206 7 6 0 -4.682433 2.089293 -2.451477 8 1 0 -5.399488 2.901951 -2.466214 9 1 0 -3.695548 2.519576 -2.574910 10 6 0 -3.800353 0.275172 -0.894455 11 1 0 -3.682369 -0.379321 -1.740050 12 6 0 -4.076858 0.584564 -4.365979 13 1 0 -3.031109 0.814287 -4.268564 14 1 0 -4.345193 -0.089738 -5.156558 15 6 0 -4.988725 1.127464 -3.577102 16 1 0 -6.029748 0.898501 -3.729829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073236 0.000000 3 H 1.074944 1.824242 0.000000 4 C 2.502824 3.485169 2.758466 0.000000 5 H 2.645997 3.712914 2.471753 1.083913 0.000000 6 H 3.068416 3.998255 3.289411 1.086226 1.749185 7 C 3.708714 4.571551 4.081337 1.547190 2.148082 8 H 4.534467 5.479304 4.725513 2.136900 2.412971 9 H 3.781247 4.569256 4.129295 2.167088 2.474459 10 C 1.322243 2.095039 2.101106 1.512143 2.141703 11 H 2.080553 2.423502 3.050622 2.207679 3.067088 12 C 4.716456 5.140065 5.520119 3.475601 4.390518 13 H 4.559155 4.892976 5.361499 3.700446 4.477076 14 H 5.515641 5.828406 6.389002 4.380057 5.356369 15 C 4.366372 5.021269 5.007409 2.536278 3.452224 16 H 4.974751 5.649904 5.578494 2.985652 3.914901 6 7 8 9 10 6 H 0.000000 7 C 2.157292 0.000000 8 H 2.447198 1.083881 0.000000 9 H 3.050706 1.083661 1.749696 0.000000 10 C 2.135854 2.548218 3.453640 2.805755 0.000000 11 H 2.668416 2.756866 3.773932 3.016748 1.075785 12 C 3.865517 2.509233 3.275476 2.664131 3.496234 13 H 4.337836 2.766643 3.635385 2.493582 3.502426 14 H 4.605222 3.489896 4.159290 3.727662 4.312253 15 C 2.765823 1.511940 2.133449 2.148179 3.055360 16 H 2.809766 2.206225 2.451074 3.067607 3.660340 11 12 13 14 15 11 H 0.000000 12 C 2.824924 0.000000 13 H 2.870927 1.075106 0.000000 14 H 3.492237 1.073174 1.825544 0.000000 15 C 2.711407 1.322335 2.099633 2.095327 0.000000 16 H 3.332002 2.077745 3.047813 2.418657 1.076791 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 -2.566930 -0.649845 0.091463 2 1 0 -2.975682 -1.642057 0.074928 3 1 0 -3.252027 0.142635 0.332544 4 6 0 -0.674446 0.959396 -0.213452 5 1 0 -1.304657 1.664815 0.315779 6 1 0 -0.605118 1.295012 -1.244201 7 6 0 0.736495 1.003665 0.419859 8 1 0 1.079792 2.030581 0.370975 9 1 0 0.675464 0.727036 1.465839 10 6 0 -1.291864 -0.420359 -0.172868 11 1 0 -0.635457 -1.239235 -0.409269 12 6 0 2.131263 -1.062406 0.133120 13 1 0 1.809700 -1.459693 1.078960 14 1 0 2.831587 -1.657790 -0.420745 15 6 0 1.713754 0.111052 -0.311009 16 1 0 2.086762 0.489683 -1.247483 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040266 2.0057480 1.6683088 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 218.0782638907 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011775 Ang= -1.52 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=4723030. 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) = -231.690790991 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.002298100 0.001363268 -0.006911300 2 1 0.000618781 0.000138990 -0.000184225 3 1 -0.000293159 -0.000102728 -0.000170527 4 6 0.002123941 -0.000919132 0.000021365 5 1 -0.000197932 -0.001296420 0.002142163 6 1 -0.000530348 -0.000922852 -0.000761997 7 6 -0.001151957 -0.000727633 -0.001745459 8 1 -0.000275218 0.001766218 -0.002150086 9 1 0.000705812 -0.001608072 -0.000064147 10 6 0.001934457 -0.001250246 0.009563089 11 1 -0.000792438 0.000891411 0.001511126 12 6 -0.005632549 0.004272526 0.001865897 13 1 -0.000495273 -0.000379443 0.000734468 14 1 0.000096436 -0.000739048 0.000204692 15 6 0.005768562 0.001163513 -0.005694188 16 1 0.000418985 -0.001650352 0.001639130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009563089 RMS 0.002552561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384530 RMS 0.001791539 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 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079001D-03 EMin= 2.19919405D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671522 RMS(Int)= 0.00315077 Iteration 2 RMS(Cart)= 0.00497797 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R2 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R3 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R4 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R5 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R6 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R7 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R8 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R9 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R10 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R11 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R12 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R13 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R14 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R15 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 A1 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A2 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A3 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A4 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A5 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A6 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A7 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A8 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A9 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A10 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A11 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A12 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A13 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A14 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A15 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A16 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A17 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A18 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A19 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A20 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A21 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A22 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A23 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A24 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 D1 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D2 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D3 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D4 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D5 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D6 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D7 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D8 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D9 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10064 D10 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D11 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D12 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D15 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D16 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D17 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D18 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D19 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D20 -1.81935 -0.00032 -0.04733 -0.08869 -0.13602 -1.95537 D21 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D22 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D23 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D24 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D25 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D26 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D27 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D28 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D29 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.238083 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119083 0.087221 0.240019 2 1 0 -2.440794 -0.736982 0.352468 3 1 0 -3.159588 0.786654 1.054753 4 6 0 -4.828620 1.370073 -1.062861 5 1 0 -4.710271 2.108189 -0.278431 6 1 0 -5.845602 0.994099 -1.002464 7 6 0 -4.629855 2.059089 -2.438050 8 1 0 -5.273500 2.931036 -2.479224 9 1 0 -3.606059 2.400818 -2.523885 10 6 0 -3.854720 0.235513 -0.845632 11 1 0 -3.776831 -0.474136 -1.649400 12 6 0 -4.095494 0.648697 -4.436296 13 1 0 -3.053232 0.904079 -4.379499 14 1 0 -4.380589 -0.032560 -5.215112 15 6 0 -4.975687 1.134824 -3.581060 16 1 0 -6.010023 0.846991 -3.657527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073327 0.000000 3 H 1.074541 1.825196 0.000000 4 C 2.503143 3.484903 2.758684 0.000000 5 H 2.623926 3.693719 2.434842 1.083583 0.000000 6 H 3.130511 4.052802 3.389668 1.085936 1.747683 7 C 3.652773 4.516303 3.997555 1.550933 2.161673 8 H 4.485876 5.431120 4.642843 2.154207 2.416153 9 H 3.637175 4.413280 3.951141 2.166029 2.519321 10 C 1.319769 2.092935 2.097243 1.510926 2.135557 11 H 2.077898 2.421066 3.046806 2.202588 3.069083 12 C 4.810048 5.252657 5.571946 3.526744 4.449260 13 H 4.691646 5.045758 5.436561 3.790679 4.584149 14 H 5.600375 5.937757 6.439967 4.405599 5.390948 15 C 4.375511 5.040038 4.991012 2.533436 3.453294 16 H 4.911788 5.597181 5.507650 2.898555 3.833832 6 7 8 9 10 6 H 0.000000 7 C 2.161747 0.000000 8 H 2.501969 1.084558 0.000000 9 H 3.051087 1.082730 1.750281 0.000000 10 C 2.136273 2.542058 3.456502 2.750802 0.000000 11 H 2.618024 2.786906 3.811013 3.009858 1.075040 12 C 3.869546 2.503545 3.229071 2.639468 3.622370 13 H 4.382899 2.754817 3.556570 2.447274 3.684777 14 H 4.576757 3.485571 4.131014 3.709978 4.409168 15 C 2.725016 1.510078 2.128171 2.143884 3.089967 16 H 2.664214 2.204806 2.504817 3.078729 3.595274 11 12 13 14 15 11 H 0.000000 12 C 3.021439 0.000000 13 H 3.142692 1.074596 0.000000 14 H 3.643325 1.073287 1.826861 0.000000 15 C 2.785196 1.320034 2.094417 2.094530 0.000000 16 H 3.281021 2.076349 3.044195 2.419657 1.076358 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 -2.569706 -0.656462 0.136040 2 1 0 -2.984910 -1.646102 0.120255 3 1 0 -3.217239 0.127361 0.483833 4 6 0 -0.686694 0.947762 -0.246658 5 1 0 -1.337738 1.657467 0.249943 6 1 0 -0.558732 1.287442 -1.270132 7 6 0 0.694489 0.950892 0.458833 8 1 0 1.041356 1.976308 0.525705 9 1 0 0.583255 0.574125 1.467783 10 6 0 -1.327696 -0.420448 -0.242774 11 1 0 -0.701563 -1.231006 -0.569370 12 6 0 2.227979 -1.001107 0.133496 13 1 0 1.961334 -1.412607 1.089700 14 1 0 2.924396 -1.567382 -0.454961 15 6 0 1.711671 0.133401 -0.301024 16 1 0 1.989575 0.510160 -1.270235 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090064 1.9456095 1.6547399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7451629615 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007847 -0.000672 -0.006991 Ang= -1.21 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=4722960. 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) = -231.692274831 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480232 0.000566527 -0.004653359 2 1 0.000079677 -0.000080891 0.000195782 3 1 -0.000315612 -0.000231037 0.000299155 4 6 0.001175082 -0.000613444 0.000349073 5 1 -0.000044812 -0.000051764 0.001021819 6 1 -0.000907441 -0.000569714 -0.000742791 7 6 -0.001956097 -0.000270670 -0.001154176 8 1 -0.000602520 0.001322000 0.000067118 9 1 0.000803118 -0.000506548 -0.000279048 10 6 0.002172987 0.001006740 0.004389045 11 1 -0.000828348 -0.000217401 0.000657245 12 6 -0.003508655 0.000410843 0.002727242 13 1 -0.000226375 0.000308694 -0.000495425 14 1 0.000041778 0.000609657 -0.000749592 15 6 0.006018785 -0.002278564 -0.001799661 16 1 -0.000421335 0.000595571 0.000167572 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018785 RMS 0.001645950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405942 RMS 0.000960521 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= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24439504D-04 EMin= 1.99140994D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221921 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487253 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R2 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R3 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R4 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R5 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R6 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R7 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R8 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R9 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R10 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R11 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R12 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R13 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R14 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R15 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 A1 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A2 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A3 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A4 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A5 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A6 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A7 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A8 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A9 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A10 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A11 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A12 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A13 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A14 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A15 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A16 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A17 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A18 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A19 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A20 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A21 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A22 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A23 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A24 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 D1 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D2 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D3 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D4 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D5 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D6 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D7 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D8 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D9 -3.10064 0.00020 0.03211 0.01482 0.04691 -3.05374 D10 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D11 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D12 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D15 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D16 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D17 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D18 2.27414 -0.00011 -0.05536 -0.10482 -0.16017 2.11397 D19 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D20 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04089 D21 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D22 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D23 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D24 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D25 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D26 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D27 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D28 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D29 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.273767 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087909 0.132375 0.219343 2 1 0 -2.423615 -0.700874 0.350094 3 1 0 -3.048649 0.894821 0.975711 4 6 0 -4.868501 1.344472 -1.051203 5 1 0 -4.780072 2.075569 -0.254506 6 1 0 -5.890007 0.970544 -1.039501 7 6 0 -4.606851 2.030920 -2.420403 8 1 0 -5.214249 2.930856 -2.481733 9 1 0 -3.565894 2.327385 -2.475237 10 6 0 -3.909409 0.208247 -0.802689 11 1 0 -3.921703 -0.573231 -1.540523 12 6 0 -4.084843 0.675126 -4.461290 13 1 0 -3.046086 0.946878 -4.424537 14 1 0 -4.383552 0.041128 -5.274599 15 6 0 -4.945711 1.119564 -3.573046 16 1 0 -5.982898 0.839826 -3.648083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073632 0.000000 3 H 1.074689 1.824364 0.000000 4 C 2.500795 3.482031 2.760874 0.000000 5 H 2.619914 3.691485 2.430108 1.084919 0.000000 6 H 3.184175 4.091514 3.484269 1.087858 1.751929 7 C 3.588860 4.461487 3.905419 1.553828 2.173272 8 H 4.432677 5.384825 4.559515 2.163925 2.424988 9 H 3.508176 4.296236 3.772111 2.165820 2.543479 10 C 1.313456 2.088778 2.091649 1.507522 2.132005 11 H 2.071285 2.415573 3.041189 2.193957 3.067047 12 C 4.816304 5.272805 5.539219 3.562421 4.487941 13 H 4.714953 5.089170 5.400499 3.854694 4.655084 14 H 5.645388 6.002424 6.448033 4.446454 5.431161 15 C 4.336840 5.006595 4.933614 2.533030 3.457469 16 H 4.882461 5.570248 5.476523 2.870598 3.806602 6 7 8 9 10 6 H 0.000000 7 C 2.162817 0.000000 8 H 2.525768 1.087464 0.000000 9 H 3.050222 1.083739 1.755361 0.000000 10 C 2.135403 2.534868 3.454619 2.721427 0.000000 11 H 2.551174 2.832882 3.851646 3.068202 1.074830 12 C 3.880017 2.505173 3.206637 2.635086 3.692441 13 H 4.421189 2.761827 3.523008 2.444539 3.795878 14 H 4.590128 3.486484 4.103740 3.705667 4.500080 15 C 2.707905 1.507973 2.131632 2.137268 3.095044 16 H 2.613506 2.195315 2.514677 3.070881 3.576942 11 12 13 14 15 11 H 0.000000 12 C 3.180549 0.000000 13 H 3.375644 1.074345 0.000000 14 H 3.812357 1.073616 1.825324 0.000000 15 C 2.836424 1.314380 2.088883 2.091489 0.000000 16 H 3.269108 2.071484 3.039607 2.416895 1.076866 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 -2.537913 -0.680114 0.179670 2 1 0 -2.957653 -1.666441 0.119140 3 1 0 -3.146061 0.066843 0.656292 4 6 0 -0.699822 0.956535 -0.263920 5 1 0 -1.363398 1.661322 0.225969 6 1 0 -0.530215 1.317022 -1.276203 7 6 0 0.661918 0.916371 0.483364 8 1 0 1.012659 1.935874 0.625393 9 1 0 0.516260 0.474914 1.462337 10 6 0 -1.352046 -0.401753 -0.311656 11 1 0 -0.771169 -1.174192 -0.781954 12 6 0 2.269257 -0.972336 0.129616 13 1 0 2.032367 -1.404999 1.084029 14 1 0 3.014577 -1.480385 -0.452652 15 6 0 1.696059 0.134670 -0.287011 16 1 0 1.967918 0.549802 -1.242730 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241863 1.9333992 1.6618955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8193593282 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 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=4722969. 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.001882138 -0.000418280 0.003173645 2 1 0.000219743 0.000275215 -0.000149311 3 1 0.000196421 0.000156021 0.000044433 4 6 -0.000573566 0.001022561 0.000920646 5 1 -0.000121183 0.000255360 -0.000637697 6 1 0.000425791 0.000163198 -0.000011459 7 6 0.001154954 -0.000517016 0.001254527 8 1 0.000034963 -0.000894953 -0.000041445 9 1 -0.000071904 0.000419866 0.000293793 10 6 -0.002639540 -0.000691363 -0.003280962 11 1 0.000348289 -0.000268798 -0.000164878 12 6 0.001607338 0.000340875 -0.002681913 13 1 0.000323179 -0.000544651 0.000107799 14 1 0.000133995 -0.000664006 0.000670508 15 6 -0.002727119 0.001997894 0.000278056 16 1 -0.000193499 -0.000631923 0.000224256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280962 RMS 0.001143837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824603 RMS 0.000693579 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= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76909209D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928834 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R2 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R3 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R4 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R5 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R6 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R7 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R8 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R9 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R10 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R11 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R12 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R13 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R14 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R15 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 A1 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A2 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A3 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A4 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A5 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A6 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A7 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A8 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A9 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A10 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A11 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A12 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A13 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A14 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A15 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A16 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A17 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A18 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A19 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A20 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A21 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A22 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A23 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A24 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 D1 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D2 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D3 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D4 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D5 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D6 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D7 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D8 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D9 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D10 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D11 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D12 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D15 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D16 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D17 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D18 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D19 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D20 -2.04089 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D21 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D22 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D23 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D24 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D25 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D26 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D27 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D28 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D29 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.027487 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089372 0.128771 0.217697 2 1 0 -2.423058 -0.703290 0.344632 3 1 0 -3.040762 0.895643 0.969253 4 6 0 -4.870569 1.347395 -1.049089 5 1 0 -4.776781 2.081010 -0.255763 6 1 0 -5.894161 0.980604 -1.036673 7 6 0 -4.605776 2.031517 -2.418216 8 1 0 -5.219103 2.926579 -2.478883 9 1 0 -3.566843 2.335783 -2.470016 10 6 0 -3.918325 0.203672 -0.802037 11 1 0 -3.935489 -0.580004 -1.537891 12 6 0 -4.081103 0.682312 -4.467910 13 1 0 -3.042400 0.955179 -4.433678 14 1 0 -4.376580 0.030734 -5.268154 15 6 0 -4.943103 1.122420 -3.575334 16 1 0 -5.976523 0.825280 -3.640138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073504 0.000000 3 H 1.074845 1.824362 0.000000 4 C 2.502491 3.483975 2.761518 0.000000 5 H 2.623500 3.694972 2.433007 1.084599 0.000000 6 H 3.188402 4.097811 3.488960 1.087396 1.751928 7 C 3.587194 4.458335 3.900567 1.553269 2.169768 8 H 4.431144 5.382013 4.556261 2.158613 2.419276 9 H 3.510368 4.297261 3.765546 2.166943 2.536094 10 C 1.316294 2.091232 2.094375 1.508612 2.135360 11 H 2.073732 2.417961 3.043655 2.197310 3.071257 12 C 4.821292 5.275374 5.539906 3.571265 4.492495 13 H 4.724452 5.095719 5.403258 3.866714 4.661603 14 H 5.635697 5.988189 6.437214 4.447261 5.430273 15 C 4.337136 5.004996 4.931896 2.537280 3.459207 16 H 4.868641 5.553561 5.465357 2.865182 3.803976 6 7 8 9 10 6 H 0.000000 7 C 2.161715 0.000000 8 H 2.514457 1.086733 0.000000 9 H 3.050801 1.083809 1.754731 0.000000 10 C 2.136026 2.534885 3.452255 2.729760 0.000000 11 H 2.554038 2.836247 3.850878 3.083272 1.075138 12 C 3.892242 2.509359 3.207493 2.643863 3.700571 13 H 4.435406 2.768526 3.527843 2.457046 3.810620 14 H 4.594642 3.489672 4.108016 3.714633 4.492896 15 C 2.714668 1.509692 2.129172 2.141977 3.096038 16 H 2.609394 2.197055 2.517470 3.075282 3.560533 11 12 13 14 15 11 H 0.000000 12 C 3.193691 0.000000 13 H 3.397054 1.074492 0.000000 14 H 3.805579 1.073429 1.825100 0.000000 15 C 2.839844 1.316598 2.092223 2.092455 0.000000 16 H 3.249629 2.073226 3.042312 2.416932 1.077242 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 -2.536392 -0.685087 0.182158 2 1 0 -2.952003 -1.673258 0.125618 3 1 0 -3.141029 0.057708 0.669971 4 6 0 -0.703111 0.959189 -0.262696 5 1 0 -1.363869 1.661237 0.234175 6 1 0 -0.535037 1.326031 -1.272453 7 6 0 0.659087 0.917000 0.482476 8 1 0 1.009177 1.937160 0.615513 9 1 0 0.514805 0.483755 1.465391 10 6 0 -1.352452 -0.401390 -0.318274 11 1 0 -0.773020 -1.171607 -0.794664 12 6 0 2.276242 -0.969714 0.133182 13 1 0 2.044420 -1.401937 1.089203 14 1 0 3.004575 -1.488682 -0.460496 15 6 0 1.696554 0.135286 -0.286781 16 1 0 1.952407 0.537892 -1.252647 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973979 1.9310184 1.6600094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6503319975 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000313 -0.000622 Ang= 0.08 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=4722955. 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) = -231.692658896 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000113267 0.000105285 -0.000042977 2 1 -0.000054509 -0.000023722 0.000016403 3 1 -0.000058855 -0.000021624 -0.000012082 4 6 -0.000072487 -0.000282624 0.000088371 5 1 0.000059942 -0.000067266 -0.000213766 6 1 0.000107439 0.000112413 0.000042945 7 6 0.000090044 0.000121654 -0.000157698 8 1 0.000034973 -0.000000078 -0.000113125 9 1 -0.000128816 -0.000036826 0.000038307 10 6 -0.000119419 -0.000007865 -0.000020279 11 1 0.000080078 0.000021663 0.000037315 12 6 0.000096083 -0.000113082 0.000416168 13 1 -0.000025716 0.000081887 -0.000063572 14 1 -0.000109061 0.000161294 -0.000093470 15 6 0.000019036 -0.000080611 0.000165536 16 1 -0.000031999 0.000029502 -0.000088075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416168 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294003 RMS 0.000089678 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= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46283339D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346741 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R2 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R3 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R4 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R5 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R6 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R7 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R8 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R9 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R10 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R11 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R12 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R13 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R14 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R15 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 A1 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A2 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A3 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A4 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A5 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A6 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A7 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A8 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A9 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A10 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A11 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A12 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A13 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A14 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A15 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A16 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A17 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A18 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A19 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A20 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A21 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A22 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A23 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A24 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 D1 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D2 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D3 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D4 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D5 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D6 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D7 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D8 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D9 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D10 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D11 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D12 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D15 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D16 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D17 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D18 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D19 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D20 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D21 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D22 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D23 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D24 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D25 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D26 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D27 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D28 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D29 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014023 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090173 0.128997 0.220477 2 1 0 -2.422990 -0.702126 0.348755 3 1 0 -3.046659 0.894501 0.973691 4 6 0 -4.869178 1.346286 -1.049692 5 1 0 -4.774235 2.080911 -0.257792 6 1 0 -5.892691 0.979959 -1.035670 7 6 0 -4.605481 2.030489 -2.418894 8 1 0 -5.218138 2.925931 -2.479668 9 1 0 -3.566546 2.333976 -2.471431 10 6 0 -3.916042 0.203500 -0.801893 11 1 0 -3.928068 -0.578551 -1.539504 12 6 0 -4.082732 0.681732 -4.468075 13 1 0 -3.043892 0.954098 -4.434172 14 1 0 -4.380119 0.034407 -5.271047 15 6 0 -4.944460 1.122055 -3.575529 16 1 0 -5.978545 0.827441 -3.641756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073478 0.000000 3 H 1.074812 1.824480 0.000000 4 C 2.501995 3.483602 2.760392 0.000000 5 H 2.621978 3.693446 2.430768 1.084340 0.000000 6 H 3.186871 4.096934 3.484929 1.087185 1.751609 7 C 3.588608 4.459858 3.902566 1.553185 2.168267 8 H 4.431913 5.382901 4.557161 2.159139 2.418231 9 H 3.512155 4.298731 3.769779 2.166500 2.534315 10 C 1.316377 2.091256 2.094279 1.508587 2.134763 11 H 2.073699 2.417862 3.043504 2.197863 3.071078 12 C 4.824232 5.279362 5.543603 3.570080 4.490252 13 H 4.727441 5.099509 5.408192 3.865254 4.658964 14 H 5.641786 5.996251 6.443185 4.447476 5.429202 15 C 4.339839 5.008538 4.934453 2.536887 3.457710 16 H 4.873126 5.559292 5.468345 2.866825 3.804309 6 7 8 9 10 6 H 0.000000 7 C 2.161904 0.000000 8 H 2.515345 1.086673 0.000000 9 H 3.050528 1.083628 1.754489 0.000000 10 C 2.136512 2.535332 3.452827 2.729182 0.000000 11 H 2.557839 2.835366 3.850919 3.079285 1.075090 12 C 3.891824 2.508297 3.206140 2.642526 3.700998 13 H 4.434652 2.767404 3.526409 2.455521 3.810183 14 H 4.595689 3.488540 4.105482 3.713188 4.496366 15 C 2.714814 1.509292 2.128327 2.141595 3.097490 16 H 2.611956 2.197276 2.516412 3.075231 3.564834 11 12 13 14 15 11 H 0.000000 12 C 3.191984 0.000000 13 H 3.392622 1.074487 0.000000 14 H 3.808475 1.073421 1.825293 0.000000 15 C 2.840864 1.316472 2.092280 2.091947 0.000000 16 H 3.255876 2.073195 3.042393 2.416290 1.077272 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 -2.538840 -0.682838 0.181127 2 1 0 -2.955982 -1.670409 0.125900 3 1 0 -3.144080 0.062825 0.663714 4 6 0 -0.702563 0.957642 -0.262602 5 1 0 -1.362062 1.659598 0.235508 6 1 0 -0.535581 1.324914 -1.272156 7 6 0 0.659740 0.916076 0.482235 8 1 0 1.010017 1.936031 0.615865 9 1 0 0.515640 0.482348 1.464765 10 6 0 -1.352952 -0.402466 -0.316780 11 1 0 -0.772798 -1.175408 -0.787738 12 6 0 2.276630 -0.969419 0.132762 13 1 0 2.044622 -1.401880 1.088624 14 1 0 3.008798 -1.485158 -0.458995 15 6 0 1.697309 0.135573 -0.287329 16 1 0 1.955482 0.539734 -1.251962 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291349 1.6589943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6529842096 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661028 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000093865 -0.000018164 -0.000051636 2 1 0.000004368 -0.000000638 0.000004757 3 1 0.000002999 -0.000003191 -0.000008435 4 6 -0.000002325 -0.000035787 0.000065958 5 1 -0.000000095 -0.000030694 0.000052569 6 1 0.000004732 0.000016765 -0.000000369 7 6 -0.000035487 -0.000090445 -0.000055602 8 1 -0.000001338 0.000028341 0.000011379 9 1 -0.000004488 -0.000003121 0.000004484 10 6 0.000116893 0.000140789 -0.000032795 11 1 -0.000040940 -0.000016352 0.000029303 12 6 -0.000026814 0.000051814 -0.000039903 13 1 -0.000014926 -0.000016101 0.000005366 14 1 0.000015602 -0.000045101 -0.000001804 15 6 0.000059712 0.000011437 0.000029649 16 1 0.000015971 0.000010446 -0.000012922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140789 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095982 RMS 0.000027947 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28561181D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103500 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R2 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R3 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R4 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R5 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R6 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R7 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R8 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R9 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R10 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R11 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R12 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R13 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R14 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R15 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 A1 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A2 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A3 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A4 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A5 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A6 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A7 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A8 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A9 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A10 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A11 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A12 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A13 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A14 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A15 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A16 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A17 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A18 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A19 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A20 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A21 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A22 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A23 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A24 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 D1 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D2 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D3 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D4 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D5 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D6 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D7 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D8 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D9 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D10 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D11 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D12 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D15 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D16 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D17 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D18 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D19 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D20 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D21 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D22 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D23 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D24 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D25 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D26 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D27 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D28 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D29 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004021 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089944 0.128922 0.219525 2 1 0 -2.423446 -0.702755 0.347814 3 1 0 -3.045213 0.894760 0.972313 4 6 0 -4.869331 1.346580 -1.049416 5 1 0 -4.773782 2.080913 -0.257309 6 1 0 -5.892918 0.980533 -1.034899 7 6 0 -4.606019 2.030658 -2.418836 8 1 0 -5.219031 2.925872 -2.479833 9 1 0 -3.567240 2.334649 -2.471249 10 6 0 -3.916328 0.203734 -0.802304 11 1 0 -3.930196 -0.579064 -1.539066 12 6 0 -4.082070 0.681805 -4.467695 13 1 0 -3.043321 0.954400 -4.433440 14 1 0 -4.378818 0.033708 -5.270318 15 6 0 -4.944178 1.121946 -3.575443 16 1 0 -5.978113 0.826945 -3.642045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824459 0.000000 4 C 2.501823 3.483444 2.760242 0.000000 5 H 2.621631 3.693110 2.430407 1.084347 0.000000 6 H 3.186767 4.096656 3.485065 1.087167 1.751556 7 C 3.588318 4.459767 3.902085 1.553256 2.168610 8 H 4.431982 5.383105 4.557215 2.159292 2.419053 9 H 3.511881 4.298977 3.768808 2.166410 2.534099 10 C 1.316298 2.091217 2.094188 1.508436 2.134491 11 H 2.073622 2.417832 3.043415 2.197689 3.070833 12 C 4.822864 5.277989 5.542031 3.570202 4.490359 13 H 4.725851 5.098117 5.406082 3.865196 4.658712 14 H 5.639915 5.994103 6.441301 4.447500 5.429301 15 C 4.338901 5.007552 4.933535 2.537100 3.458131 16 H 4.872420 5.558293 5.467980 2.867254 3.805166 6 7 8 9 10 6 H 0.000000 7 C 2.161979 0.000000 8 H 2.515214 1.086698 0.000000 9 H 3.050494 1.083614 1.754432 0.000000 10 C 2.136452 2.535054 3.452705 2.729110 0.000000 11 H 2.557109 2.835733 3.851066 3.080654 1.075073 12 C 3.892621 2.508337 3.206261 2.642488 3.700150 13 H 4.435196 2.767487 3.526612 2.455560 3.809303 14 H 4.596493 3.488607 4.105773 3.713190 4.495104 15 C 2.715598 1.509255 2.128392 2.141461 3.096755 16 H 2.613056 2.197227 2.516433 3.075101 3.564194 11 12 13 14 15 11 H 0.000000 12 C 3.192135 0.000000 13 H 3.393444 1.074467 0.000000 14 H 3.807755 1.073449 1.825265 0.000000 15 C 2.840498 1.316461 2.092245 2.092007 0.000000 16 H 3.254743 2.073100 3.042294 2.416245 1.077257 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 -2.538034 -0.683393 0.181306 2 1 0 -2.955099 -1.670947 0.125109 3 1 0 -3.143090 0.061577 0.665173 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 0.659780 0.916492 0.481948 8 1 0 1.010301 1.936428 0.615276 9 1 0 0.515741 0.483149 1.464641 10 6 0 -1.352524 -0.402242 -0.316850 11 1 0 -0.772882 -1.174290 -0.789860 12 6 0 2.276085 -0.969652 0.132990 13 1 0 2.043858 -1.401904 1.088871 14 1 0 3.007622 -1.486172 -0.458918 15 6 0 1.697061 0.135396 -0.287330 16 1 0 1.955436 0.539191 -1.252044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6622610930 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000006096 -0.000008595 0.000005050 2 1 0.000008080 0.000006148 -0.000002681 3 1 0.000006365 0.000003800 -0.000000705 4 6 0.000014697 0.000018726 -0.000009479 5 1 -0.000005465 0.000014437 0.000004174 6 1 0.000001495 -0.000006722 -0.000004036 7 6 -0.000009602 -0.000004799 -0.000012842 8 1 -0.000003046 0.000007922 0.000011476 9 1 0.000010413 0.000002584 0.000003740 10 6 -0.000050169 -0.000027822 0.000011790 11 1 0.000018064 0.000005186 -0.000010936 12 6 0.000005004 -0.000013367 -0.000008551 13 1 -0.000000922 -0.000000706 -0.000001369 14 1 0.000002458 0.000002777 -0.000005249 15 6 -0.000004430 0.000002540 0.000022102 16 1 0.000000963 -0.000002109 -0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050169 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018340 RMS 0.000006658 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54139 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01409181D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22483 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032593 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R3 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R4 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R5 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R6 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R7 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R8 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R9 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R10 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R11 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R12 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R13 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R14 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A2 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A3 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A4 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A5 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A6 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A7 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A8 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A9 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A10 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A11 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A12 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A13 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A14 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A15 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A16 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A17 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A18 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A19 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A20 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A21 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A22 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A23 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A24 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 D1 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D2 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D3 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D4 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D5 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D6 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D7 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D8 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D9 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D10 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D11 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D12 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D15 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D16 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D17 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D18 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D19 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D20 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D21 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D22 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D23 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D24 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D25 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D26 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D27 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D28 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D29 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568515D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,15) 1.5093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0751 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3165 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2632 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7757 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.961 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.5313 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.3199 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.7393 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.6429 -DE/DX = 0.0 ! ! A8 A(6,4,10) 109.7278 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.7776 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.4616 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.1902 -DE/DX = 0.0 ! ! A12 A(4,7,15) 111.8692 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.8754 -DE/DX = 0.0 ! ! A14 A(8,7,15) 109.0621 -DE/DX = 0.0 ! ! A15 A(9,7,15) 110.2812 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.5323 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.9151 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5465 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3763 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.7806 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8428 -DE/DX = 0.0 ! ! A22 A(7,15,12) 125.0279 -DE/DX = 0.0 ! ! A23 A(7,15,16) 115.2967 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6746 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -179.4649 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -0.4014 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 0.6333 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 179.6968 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -50.2862 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 67.0258 -DE/DX = 0.0 ! ! D7 D(5,4,7,15) -170.6183 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 66.7887 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -175.8993 -DE/DX = 0.0 ! ! D10 D(6,4,7,15) -53.5434 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) -171.9858 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -54.6738 -DE/DX = 0.0 ! ! D13 D(10,4,7,15) 67.6822 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -0.5717 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -179.672 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) -118.5191 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) 62.3806 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 120.8859 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) -58.2145 -DE/DX = 0.0 ! ! D20 D(4,7,15,12) -117.2126 -DE/DX = 0.0 ! ! D21 D(4,7,15,16) 62.4583 -DE/DX = 0.0 ! ! D22 D(8,7,15,12) 122.8065 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) -57.5227 -DE/DX = 0.0 ! ! D24 D(9,7,15,12) 4.518 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) -175.8111 -DE/DX = 0.0 ! ! D26 D(13,12,15,7) -0.3356 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.9931 -DE/DX = 0.0 ! ! D28 D(14,12,15,7) 179.8457 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089944 0.128922 0.219525 2 1 0 -2.423446 -0.702755 0.347814 3 1 0 -3.045213 0.894760 0.972313 4 6 0 -4.869331 1.346580 -1.049416 5 1 0 -4.773782 2.080913 -0.257309 6 1 0 -5.892918 0.980533 -1.034899 7 6 0 -4.606019 2.030658 -2.418836 8 1 0 -5.219031 2.925872 -2.479833 9 1 0 -3.567240 2.334649 -2.471249 10 6 0 -3.916328 0.203734 -0.802304 11 1 0 -3.930196 -0.579064 -1.539066 12 6 0 -4.082070 0.681805 -4.467695 13 1 0 -3.043321 0.954400 -4.433440 14 1 0 -4.378818 0.033708 -5.270318 15 6 0 -4.944178 1.121946 -3.575443 16 1 0 -5.978113 0.826945 -3.642045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824459 0.000000 4 C 2.501823 3.483444 2.760242 0.000000 5 H 2.621631 3.693110 2.430407 1.084347 0.000000 6 H 3.186767 4.096656 3.485065 1.087167 1.751556 7 C 3.588318 4.459767 3.902085 1.553256 2.168610 8 H 4.431982 5.383105 4.557215 2.159292 2.419053 9 H 3.511881 4.298977 3.768808 2.166410 2.534099 10 C 1.316298 2.091217 2.094188 1.508436 2.134491 11 H 2.073622 2.417832 3.043415 2.197689 3.070833 12 C 4.822864 5.277989 5.542031 3.570202 4.490359 13 H 4.725851 5.098117 5.406082 3.865196 4.658712 14 H 5.639915 5.994103 6.441301 4.447500 5.429301 15 C 4.338901 5.007552 4.933535 2.537100 3.458131 16 H 4.872420 5.558293 5.467980 2.867254 3.805166 6 7 8 9 10 6 H 0.000000 7 C 2.161979 0.000000 8 H 2.515214 1.086698 0.000000 9 H 3.050494 1.083614 1.754432 0.000000 10 C 2.136452 2.535054 3.452705 2.729110 0.000000 11 H 2.557109 2.835733 3.851066 3.080654 1.075073 12 C 3.892621 2.508337 3.206261 2.642488 3.700150 13 H 4.435196 2.767487 3.526612 2.455560 3.809303 14 H 4.596493 3.488607 4.105773 3.713190 4.495104 15 C 2.715598 1.509255 2.128392 2.141461 3.096755 16 H 2.613056 2.197227 2.516433 3.075101 3.564194 11 12 13 14 15 11 H 0.000000 12 C 3.192135 0.000000 13 H 3.393444 1.074467 0.000000 14 H 3.807755 1.073449 1.825265 0.000000 15 C 2.840498 1.316461 2.092245 2.092007 0.000000 16 H 3.254743 2.073100 3.042294 2.416245 1.077257 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 -2.538034 -0.683393 0.181306 2 1 0 -2.955099 -1.670947 0.125109 3 1 0 -3.143090 0.061577 0.665173 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 0.659780 0.916492 0.481948 8 1 0 1.010301 1.936428 0.615276 9 1 0 0.515741 0.483149 1.464641 10 6 0 -1.352524 -0.402242 -0.316850 11 1 0 -0.772882 -1.174290 -0.789860 12 6 0 2.276085 -0.969652 0.132990 13 1 0 2.043858 -1.401904 1.088871 14 1 0 3.007622 -1.486172 -0.458918 15 6 0 1.697061 0.135396 -0.287330 16 1 0 1.955436 0.539191 -1.252044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.396779 0.399800 -0.080362 0.001974 0.000660 2 H 0.396779 0.467841 -0.021970 0.002671 0.000058 -0.000066 3 H 0.399800 -0.021970 0.472540 -0.001840 0.002397 0.000083 4 C -0.080362 0.002671 -0.001840 5.462602 0.393966 0.383749 5 H 0.001974 0.000058 0.002397 0.393966 0.491681 -0.023284 6 H 0.000660 -0.000066 0.000083 0.383749 -0.023284 0.514247 7 C 0.000544 -0.000070 0.000012 0.248865 -0.037509 -0.048713 8 H -0.000026 0.000001 -0.000001 -0.044831 -0.002192 -0.000458 9 H 0.000861 -0.000011 0.000046 -0.041339 -0.000745 0.003157 10 C 0.544575 -0.051776 -0.054821 0.265647 -0.050626 -0.048369 11 H -0.038965 -0.001941 0.002189 -0.039532 0.002173 -0.000046 12 C 0.000054 0.000000 0.000000 0.000615 -0.000048 0.000180 13 H 0.000004 0.000000 0.000000 0.000001 0.000000 0.000006 14 H 0.000000 0.000000 0.000000 -0.000071 0.000001 0.000000 15 C 0.000198 0.000001 -0.000001 -0.091464 0.003525 -0.001453 16 H 0.000000 0.000000 0.000000 0.000038 -0.000037 0.001978 7 8 9 10 11 12 1 C 0.000544 -0.000026 0.000861 0.544575 -0.038965 0.000054 2 H -0.000070 0.000001 -0.000011 -0.051776 -0.001941 0.000000 3 H 0.000012 -0.000001 0.000046 -0.054821 0.002189 0.000000 4 C 0.248865 -0.044831 -0.041339 0.265647 -0.039532 0.000615 5 H -0.037509 -0.002192 -0.000745 -0.050626 0.002173 -0.000048 6 H -0.048713 -0.000458 0.003157 -0.048369 -0.000046 0.000180 7 C 5.455926 0.386852 0.388733 -0.090448 -0.001728 -0.078907 8 H 0.386852 0.503833 -0.021922 0.004085 0.000020 0.001060 9 H 0.388733 -0.021922 0.489418 -0.000313 0.000339 0.001850 10 C -0.090448 0.004085 -0.000313 5.290708 0.394986 0.000110 11 H -0.001728 0.000020 0.000339 0.394986 0.441876 0.001673 12 C -0.078907 0.001060 0.001850 0.000110 0.001673 5.195652 13 H -0.001787 0.000055 0.002248 0.000066 0.000050 0.399411 14 H 0.002579 -0.000063 0.000054 0.000002 0.000035 0.395995 15 C 0.270163 -0.048704 -0.048858 -0.000168 0.004259 0.541977 16 H -0.040631 -0.000654 0.002209 0.000154 0.000078 -0.041055 13 14 15 16 1 C 0.000004 0.000000 0.000198 0.000000 2 H 0.000000 0.000000 0.000001 0.000000 3 H 0.000000 0.000000 -0.000001 0.000000 4 C 0.000001 -0.000071 -0.091464 0.000038 5 H 0.000000 0.000001 0.003525 -0.000037 6 H 0.000006 0.000000 -0.001453 0.001978 7 C -0.001787 0.002579 0.270163 -0.040631 8 H 0.000055 -0.000063 -0.048704 -0.000654 9 H 0.002248 0.000054 -0.048858 0.002209 10 C 0.000066 0.000002 -0.000168 0.000154 11 H 0.000050 0.000035 0.004259 0.000078 12 C 0.399411 0.395995 0.541977 -0.041055 13 H 0.464950 -0.021368 -0.054379 0.002299 14 H -0.021368 0.466347 -0.051582 -0.002096 15 C -0.054379 -0.051582 5.288898 0.397757 16 H 0.002299 -0.002096 0.397757 0.460404 Mulliken charges: 1 1 C -0.421825 2 H 0.208482 3 H 0.201568 4 C -0.458715 5 H 0.218668 6 H 0.218329 7 C -0.453880 8 H 0.222945 9 H 0.224273 10 C -0.203812 11 H 0.234535 12 C -0.418567 13 H 0.208445 14 H 0.210166 15 C -0.210168 16 H 0.219557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 4 C -0.021718 7 C -0.006662 10 C 0.030723 12 C 0.000044 15 C 0.009388 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622610930D+02 E-N=-9.735414223237D+02 KE= 2.312811750569D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|RP2513|18-Jan-2016 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-3.0899444429,0.1289217598,0.2195246796|H,-2.4 234456268,-0.7027552077,0.3478138108|H,-3.0452132602,0.8947603505,0.97 23130616|C,-4.8693313296,1.3465802533,-1.0494158713|H,-4.7737817497,2. 0809131224,-0.2573086816|H,-5.8929180398,0.980532845,-1.0348989597|C,- 4.60601909,2.0306578359,-2.4188355109|H,-5.2190307215,2.9258716385,-2. 4798328438|H,-3.5672399686,2.3346493901,-2.4712487483|C,-3.9163275725, 0.2037335957,-0.8023041582|H,-3.9301961216,-0.5790641695,-1.5390656648 |C,-4.0820696145,0.6818047835,-4.4676950152|H,-3.0433211286,0.95439991 82,-4.4334398737|H,-4.3788183205,0.0337084114,-5.2703183071|C,-4.94417 81583,1.1219459186,-3.5754432554|H,-5.9781127549,0.8269453844,-3.64204 54919||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e- 009|RMSF=1.176e-005|Dipole=-0.1022873,0.0826529,-0.0256845|Quadrupole= 0.7064481,-0.1541977,-0.5522504,-0.3643111,0.3486885,1.7895129|PG=C01 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:08:27 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0899444429,0.1289217598,0.2195246796 H,0,-2.4234456268,-0.7027552077,0.3478138108 H,0,-3.0452132602,0.8947603505,0.9723130616 C,0,-4.8693313296,1.3465802533,-1.0494158713 H,0,-4.7737817497,2.0809131224,-0.2573086816 H,0,-5.8929180398,0.980532845,-1.0348989597 C,0,-4.60601909,2.0306578359,-2.4188355109 H,0,-5.2190307215,2.9258716385,-2.4798328438 H,0,-3.5672399686,2.3346493901,-2.4712487483 C,0,-3.9163275725,0.2037335957,-0.8023041582 H,0,-3.9301961216,-0.5790641695,-1.5390656648 C,0,-4.0820696145,0.6818047835,-4.4676950152 H,0,-3.0433211286,0.9543999182,-4.4334398737 H,0,-4.3788183205,0.0337084114,-5.2703183071 C,0,-4.9441781583,1.1219459186,-3.5754432554 H,0,-5.9781127549,0.8269453844,-3.6420454919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0748 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3163 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.5084 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.5093 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0751 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.3165 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2632 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.7757 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.961 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 107.5313 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 109.3199 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 109.7393 calculate D2E/DX2 analytically ! ! A7 A(6,4,7) 108.6429 calculate D2E/DX2 analytically ! ! A8 A(6,4,10) 109.7278 calculate D2E/DX2 analytically ! ! A9 A(7,4,10) 111.7776 calculate D2E/DX2 analytically ! ! A10 A(4,7,8) 108.4616 calculate D2E/DX2 analytically ! ! A11 A(4,7,9) 109.1902 calculate D2E/DX2 analytically ! ! A12 A(4,7,15) 111.8692 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.8754 calculate D2E/DX2 analytically ! ! A14 A(8,7,15) 109.0621 calculate D2E/DX2 analytically ! ! A15 A(9,7,15) 110.2812 calculate D2E/DX2 analytically ! ! A16 A(1,10,4) 124.5323 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 119.9151 calculate D2E/DX2 analytically ! ! A18 A(4,10,11) 115.5465 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 116.3763 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 121.7806 calculate D2E/DX2 analytically ! ! A21 A(14,12,15) 121.8428 calculate D2E/DX2 analytically ! ! A22 A(7,15,12) 125.0279 calculate D2E/DX2 analytically ! ! A23 A(7,15,16) 115.2967 calculate D2E/DX2 analytically ! ! A24 A(12,15,16) 119.6746 calculate D2E/DX2 analytically ! ! D1 D(2,1,10,4) -179.4649 calculate D2E/DX2 analytically ! ! D2 D(2,1,10,11) -0.4014 calculate D2E/DX2 analytically ! ! D3 D(3,1,10,4) 0.6333 calculate D2E/DX2 analytically ! ! D4 D(3,1,10,11) 179.6968 calculate D2E/DX2 analytically ! ! D5 D(5,4,7,8) -50.2862 calculate D2E/DX2 analytically ! ! D6 D(5,4,7,9) 67.0258 calculate D2E/DX2 analytically ! ! D7 D(5,4,7,15) -170.6183 calculate D2E/DX2 analytically ! ! D8 D(6,4,7,8) 66.7887 calculate D2E/DX2 analytically ! ! D9 D(6,4,7,9) -175.8993 calculate D2E/DX2 analytically ! ! D10 D(6,4,7,15) -53.5434 calculate D2E/DX2 analytically ! ! D11 D(10,4,7,8) -171.9858 calculate D2E/DX2 analytically ! ! D12 D(10,4,7,9) -54.6738 calculate D2E/DX2 analytically ! ! D13 D(10,4,7,15) 67.6822 calculate D2E/DX2 analytically ! ! D14 D(5,4,10,1) -0.5717 calculate D2E/DX2 analytically ! ! D15 D(5,4,10,11) -179.672 calculate D2E/DX2 analytically ! ! D16 D(6,4,10,1) -118.5191 calculate D2E/DX2 analytically ! ! D17 D(6,4,10,11) 62.3806 calculate D2E/DX2 analytically ! ! D18 D(7,4,10,1) 120.8859 calculate D2E/DX2 analytically ! ! D19 D(7,4,10,11) -58.2145 calculate D2E/DX2 analytically ! ! D20 D(4,7,15,12) -117.2126 calculate D2E/DX2 analytically ! ! D21 D(4,7,15,16) 62.4583 calculate D2E/DX2 analytically ! ! D22 D(8,7,15,12) 122.8065 calculate D2E/DX2 analytically ! ! D23 D(8,7,15,16) -57.5227 calculate D2E/DX2 analytically ! ! D24 D(9,7,15,12) 4.518 calculate D2E/DX2 analytically ! ! D25 D(9,7,15,16) -175.8111 calculate D2E/DX2 analytically ! ! D26 D(13,12,15,7) -0.3356 calculate D2E/DX2 analytically ! ! D27 D(13,12,15,16) -179.9931 calculate D2E/DX2 analytically ! ! D28 D(14,12,15,7) 179.8457 calculate D2E/DX2 analytically ! ! D29 D(14,12,15,16) 0.1881 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089944 0.128922 0.219525 2 1 0 -2.423446 -0.702755 0.347814 3 1 0 -3.045213 0.894760 0.972313 4 6 0 -4.869331 1.346580 -1.049416 5 1 0 -4.773782 2.080913 -0.257309 6 1 0 -5.892918 0.980533 -1.034899 7 6 0 -4.606019 2.030658 -2.418836 8 1 0 -5.219031 2.925872 -2.479833 9 1 0 -3.567240 2.334649 -2.471249 10 6 0 -3.916328 0.203734 -0.802304 11 1 0 -3.930196 -0.579064 -1.539066 12 6 0 -4.082070 0.681805 -4.467695 13 1 0 -3.043321 0.954400 -4.433440 14 1 0 -4.378818 0.033708 -5.270318 15 6 0 -4.944178 1.121946 -3.575443 16 1 0 -5.978113 0.826945 -3.642045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824459 0.000000 4 C 2.501823 3.483444 2.760242 0.000000 5 H 2.621631 3.693110 2.430407 1.084347 0.000000 6 H 3.186767 4.096656 3.485065 1.087167 1.751556 7 C 3.588318 4.459767 3.902085 1.553256 2.168610 8 H 4.431982 5.383105 4.557215 2.159292 2.419053 9 H 3.511881 4.298977 3.768808 2.166410 2.534099 10 C 1.316298 2.091217 2.094188 1.508436 2.134491 11 H 2.073622 2.417832 3.043415 2.197689 3.070833 12 C 4.822864 5.277989 5.542031 3.570202 4.490359 13 H 4.725851 5.098117 5.406082 3.865196 4.658712 14 H 5.639915 5.994103 6.441301 4.447500 5.429301 15 C 4.338901 5.007552 4.933535 2.537100 3.458131 16 H 4.872420 5.558293 5.467980 2.867254 3.805166 6 7 8 9 10 6 H 0.000000 7 C 2.161979 0.000000 8 H 2.515214 1.086698 0.000000 9 H 3.050494 1.083614 1.754432 0.000000 10 C 2.136452 2.535054 3.452705 2.729110 0.000000 11 H 2.557109 2.835733 3.851066 3.080654 1.075073 12 C 3.892621 2.508337 3.206261 2.642488 3.700150 13 H 4.435196 2.767487 3.526612 2.455560 3.809303 14 H 4.596493 3.488607 4.105773 3.713190 4.495104 15 C 2.715598 1.509255 2.128392 2.141461 3.096755 16 H 2.613056 2.197227 2.516433 3.075101 3.564194 11 12 13 14 15 11 H 0.000000 12 C 3.192135 0.000000 13 H 3.393444 1.074467 0.000000 14 H 3.807755 1.073449 1.825265 0.000000 15 C 2.840498 1.316461 2.092245 2.092007 0.000000 16 H 3.254743 2.073100 3.042294 2.416245 1.077257 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 -2.538034 -0.683393 0.181306 2 1 0 -2.955099 -1.670947 0.125109 3 1 0 -3.143090 0.061577 0.665173 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 0.659780 0.916492 0.481948 8 1 0 1.010301 1.936428 0.615276 9 1 0 0.515741 0.483149 1.464641 10 6 0 -1.352524 -0.402242 -0.316850 11 1 0 -0.772882 -1.174290 -0.789860 12 6 0 2.276085 -0.969652 0.132990 13 1 0 2.043858 -1.401904 1.088871 14 1 0 3.007622 -1.486172 -0.458918 15 6 0 1.697061 0.135396 -0.287330 16 1 0 1.955436 0.539191 -1.252044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6622610930 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche 3 (4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661204 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-11 8.52D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-12 3.13D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 288 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.396779 0.399800 -0.080362 0.001974 0.000660 2 H 0.396779 0.467841 -0.021970 0.002671 0.000058 -0.000066 3 H 0.399800 -0.021970 0.472540 -0.001840 0.002397 0.000083 4 C -0.080362 0.002671 -0.001840 5.462602 0.393966 0.383749 5 H 0.001974 0.000058 0.002397 0.393966 0.491681 -0.023284 6 H 0.000660 -0.000066 0.000083 0.383749 -0.023284 0.514247 7 C 0.000544 -0.000070 0.000012 0.248865 -0.037509 -0.048713 8 H -0.000026 0.000001 -0.000001 -0.044831 -0.002192 -0.000458 9 H 0.000861 -0.000011 0.000046 -0.041339 -0.000745 0.003157 10 C 0.544575 -0.051776 -0.054821 0.265647 -0.050626 -0.048369 11 H -0.038965 -0.001941 0.002189 -0.039532 0.002173 -0.000046 12 C 0.000054 0.000000 0.000000 0.000615 -0.000048 0.000180 13 H 0.000004 0.000000 0.000000 0.000001 0.000000 0.000006 14 H 0.000000 0.000000 0.000000 -0.000071 0.000001 0.000000 15 C 0.000198 0.000001 -0.000001 -0.091464 0.003525 -0.001453 16 H 0.000000 0.000000 0.000000 0.000038 -0.000037 0.001978 7 8 9 10 11 12 1 C 0.000544 -0.000026 0.000861 0.544575 -0.038965 0.000054 2 H -0.000070 0.000001 -0.000011 -0.051776 -0.001941 0.000000 3 H 0.000012 -0.000001 0.000046 -0.054821 0.002189 0.000000 4 C 0.248865 -0.044831 -0.041339 0.265647 -0.039532 0.000615 5 H -0.037509 -0.002192 -0.000745 -0.050626 0.002173 -0.000048 6 H -0.048713 -0.000458 0.003157 -0.048369 -0.000046 0.000180 7 C 5.455926 0.386852 0.388733 -0.090448 -0.001728 -0.078907 8 H 0.386852 0.503833 -0.021922 0.004085 0.000020 0.001060 9 H 0.388733 -0.021922 0.489418 -0.000313 0.000339 0.001850 10 C -0.090448 0.004085 -0.000313 5.290708 0.394986 0.000110 11 H -0.001728 0.000020 0.000339 0.394986 0.441876 0.001673 12 C -0.078907 0.001060 0.001850 0.000110 0.001673 5.195652 13 H -0.001787 0.000055 0.002248 0.000066 0.000050 0.399411 14 H 0.002579 -0.000063 0.000054 0.000002 0.000035 0.395995 15 C 0.270163 -0.048704 -0.048858 -0.000168 0.004259 0.541977 16 H -0.040631 -0.000654 0.002209 0.000154 0.000078 -0.041055 13 14 15 16 1 C 0.000004 0.000000 0.000198 0.000000 2 H 0.000000 0.000000 0.000001 0.000000 3 H 0.000000 0.000000 -0.000001 0.000000 4 C 0.000001 -0.000071 -0.091464 0.000038 5 H 0.000000 0.000001 0.003525 -0.000037 6 H 0.000006 0.000000 -0.001453 0.001978 7 C -0.001787 0.002579 0.270163 -0.040631 8 H 0.000055 -0.000063 -0.048704 -0.000654 9 H 0.002248 0.000054 -0.048858 0.002209 10 C 0.000066 0.000002 -0.000168 0.000154 11 H 0.000050 0.000035 0.004259 0.000078 12 C 0.399411 0.395995 0.541977 -0.041055 13 H 0.464950 -0.021368 -0.054379 0.002299 14 H -0.021368 0.466347 -0.051582 -0.002096 15 C -0.054379 -0.051582 5.288898 0.397757 16 H 0.002299 -0.002096 0.397757 0.460404 Mulliken charges: 1 1 C -0.421825 2 H 0.208482 3 H 0.201568 4 C -0.458715 5 H 0.218668 6 H 0.218329 7 C -0.453880 8 H 0.222945 9 H 0.224273 10 C -0.203812 11 H 0.234535 12 C -0.418567 13 H 0.208445 14 H 0.210166 15 C -0.210168 16 H 0.219557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 4 C -0.021718 7 C -0.006662 10 C 0.030723 12 C 0.000044 15 C 0.009388 APT charges: 1 1 C -0.131013 2 H 0.030391 3 H 0.032007 4 C 0.099788 5 H -0.034448 6 H -0.025675 7 C 0.086298 8 H -0.042535 9 H -0.016443 10 C 0.001377 11 H 0.031139 12 C -0.136707 13 H 0.039318 14 H 0.033866 15 C 0.018945 16 H 0.013691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068614 4 C 0.039665 7 C 0.027320 10 C 0.032516 12 C -0.063523 15 C 0.032636 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9148 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622610930D+02 E-N=-9.735414228464D+02 KE= 2.312811752058D+02 Exact polarizability: 68.895 -5.320 58.963 -9.040 -4.001 42.499 Approx polarizability: 51.617 -4.509 51.023 -8.474 -4.410 39.057 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0866 -1.8390 -0.8296 0.0006 0.0006 0.0008 Low frequencies --- 74.5120 104.9474 130.5022 Diagonal vibrational polarizability: 3.2421879 1.3618068 2.8287745 Diagonal vibrational hyperpolarizability: 58.1628136 -10.7246782 9.8705428 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.5120 104.9474 130.5022 Red. masses -- 2.7438 2.1180 2.2077 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0184 0.0507 0.0856 Raman Activ -- 13.1468 6.6511 3.8237 Depolar (P) -- 0.7376 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.10 0.12 0.03 -0.01 0.05 -0.02 0.08 0.13 2 1 0.25 -0.12 0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 3 1 0.28 -0.22 0.39 0.14 -0.10 0.32 0.12 0.14 0.22 4 6 0.00 0.07 -0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 5 1 -0.03 0.02 -0.03 0.00 0.01 0.15 0.02 0.03 -0.28 6 1 0.02 0.13 -0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 7 6 -0.02 0.06 -0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 8 1 -0.01 0.06 -0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 9 1 -0.08 0.08 -0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 10 6 0.06 0.05 -0.14 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 11 1 -0.02 0.15 -0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 12 6 -0.21 -0.09 0.02 0.15 0.05 0.10 0.08 0.03 -0.04 13 1 -0.38 -0.14 -0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 14 1 -0.21 -0.13 0.06 0.13 0.03 0.09 0.21 0.19 -0.02 15 6 -0.02 0.02 0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 16 1 0.14 0.07 0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 4 5 6 A A A Frequencies -- 290.6749 381.4823 446.9983 Red. masses -- 2.0314 1.9937 1.9662 Frc consts -- 0.1011 0.1709 0.2315 IR Inten -- 0.1905 3.6192 0.7317 Raman Activ -- 3.0659 8.9627 3.4583 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8299 0.8136 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 2 1 0.20 -0.03 0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 3 1 -0.02 0.08 -0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 4 6 0.04 0.05 -0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 5 1 -0.03 0.13 -0.29 0.03 0.20 0.02 0.02 0.16 -0.22 6 1 0.23 -0.09 -0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 7 6 -0.09 -0.04 0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 8 1 -0.01 -0.08 0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 9 1 -0.21 -0.13 0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 10 6 0.11 0.02 0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 11 1 0.24 -0.03 0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 12 6 0.00 0.01 -0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 13 1 0.27 0.04 0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 14 1 -0.11 0.04 -0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 15 6 -0.17 -0.05 0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 16 1 -0.42 -0.12 -0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 7 8 9 A A A Frequencies -- 505.5075 678.9272 761.5266 Red. masses -- 1.8145 1.4508 1.4996 Frc consts -- 0.2732 0.3940 0.5124 IR Inten -- 0.5885 6.3331 19.9942 Raman Activ -- 4.3206 8.2997 10.2345 Depolar (P) -- 0.7498 0.5487 0.7500 Depolar (U) -- 0.8570 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 2 1 -0.05 0.13 0.21 0.13 -0.10 0.45 0.20 -0.14 0.47 3 1 0.17 0.27 -0.15 -0.12 0.08 -0.25 -0.16 0.05 -0.26 4 6 -0.12 0.01 0.03 -0.04 0.02 -0.03 0.07 -0.02 0.04 5 1 -0.17 -0.22 0.29 -0.03 -0.11 0.16 0.07 -0.01 0.02 6 1 -0.32 0.27 0.09 -0.10 0.25 0.05 0.25 0.08 0.10 7 6 -0.09 0.03 -0.06 0.05 0.02 0.03 0.06 -0.02 0.05 8 1 -0.04 0.04 -0.24 -0.08 0.05 0.17 0.11 0.00 -0.28 9 1 -0.10 0.22 0.02 -0.01 -0.10 -0.03 0.24 0.22 0.18 10 6 0.08 -0.05 -0.04 -0.06 -0.02 -0.10 -0.07 0.01 -0.12 11 1 0.14 -0.07 0.08 0.05 -0.10 0.17 0.03 -0.09 0.15 12 6 0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 13 1 0.07 -0.31 -0.14 0.24 0.17 0.15 -0.22 -0.06 -0.10 14 1 0.22 0.19 -0.07 -0.36 -0.33 -0.20 0.26 0.23 0.18 15 6 -0.02 -0.06 0.08 0.11 0.05 0.03 -0.09 -0.03 -0.03 16 1 0.13 0.04 0.16 -0.12 -0.15 -0.11 0.03 0.14 0.07 10 11 12 A A A Frequencies -- 885.7516 902.8450 1040.6570 Red. masses -- 2.2944 2.0440 1.7119 Frc consts -- 1.0606 0.9816 1.0923 IR Inten -- 1.9231 1.7996 2.6236 Raman Activ -- 14.8732 2.6067 1.9720 Depolar (P) -- 0.1874 0.6490 0.7466 Depolar (U) -- 0.3157 0.7871 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.07 -0.06 0.02 -0.01 0.06 0.02 2 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 0.33 -0.08 -0.18 3 1 0.21 0.16 -0.01 0.01 0.00 0.04 -0.31 -0.23 0.06 4 6 -0.12 0.13 0.00 0.13 0.12 -0.08 0.10 -0.07 -0.04 5 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 -0.04 -0.35 0.18 6 1 0.13 -0.11 -0.05 -0.23 0.36 -0.05 -0.09 0.23 0.05 7 6 0.04 0.14 0.15 0.10 0.05 -0.06 -0.09 0.13 0.06 8 1 0.21 0.05 0.33 0.30 -0.07 0.32 -0.16 0.13 0.22 9 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 -0.25 0.01 -0.01 10 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 0.02 0.01 11 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 -0.23 -0.19 0.06 12 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 0.04 -0.05 -0.03 13 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 -0.14 0.08 -0.01 14 1 0.26 -0.09 0.28 0.07 0.32 -0.10 0.24 -0.11 0.26 15 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 0.01 -0.04 -0.07 16 1 0.12 0.00 -0.07 0.00 -0.02 0.09 -0.02 -0.01 -0.07 13 14 15 A A A Frequencies -- 1065.7796 1082.5380 1110.5441 Red. masses -- 1.7259 1.9954 1.2484 Frc consts -- 1.1551 1.3778 0.9072 IR Inten -- 4.3467 8.8072 92.6573 Raman Activ -- 4.7704 10.7079 1.4195 Depolar (P) -- 0.7454 0.4814 0.7128 Depolar (U) -- 0.8541 0.6499 0.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.02 -0.03 -0.03 -0.06 0.03 -0.12 2 1 -0.33 0.06 -0.01 -0.04 -0.05 0.37 0.19 -0.10 0.38 3 1 0.13 0.10 -0.02 0.13 0.08 0.00 0.32 -0.19 0.69 4 6 0.12 0.12 0.00 0.12 0.00 0.16 0.00 0.01 -0.02 5 1 0.21 0.12 0.13 0.13 0.20 -0.11 -0.01 -0.01 0.01 6 1 0.16 0.25 0.06 0.30 -0.19 0.12 -0.05 0.03 -0.01 7 6 -0.14 -0.06 0.00 -0.14 0.10 -0.10 0.01 -0.01 0.01 8 1 -0.08 -0.03 -0.33 -0.28 0.10 0.24 0.03 -0.02 -0.04 9 1 -0.21 0.31 0.15 -0.06 -0.21 -0.23 -0.02 0.03 0.02 10 6 0.00 -0.06 0.01 -0.02 -0.01 -0.04 0.01 -0.01 0.02 11 1 0.07 -0.03 0.02 0.07 0.05 -0.03 0.12 -0.07 0.26 12 6 0.05 -0.01 -0.04 0.00 -0.02 0.04 -0.02 -0.02 -0.02 13 1 -0.19 0.26 0.03 0.17 -0.27 -0.03 0.13 0.17 0.10 14 1 -0.08 -0.39 0.13 -0.02 0.16 -0.16 0.09 0.02 0.08 15 6 0.04 0.01 0.00 0.02 -0.01 -0.03 0.00 0.00 0.01 16 1 -0.14 0.19 0.02 0.20 -0.29 -0.11 0.03 0.10 0.05 16 17 18 A A A Frequencies -- 1113.8704 1166.5115 1168.5942 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9355 0.9713 IR Inten -- 58.6717 0.9992 3.3708 Raman Activ -- 1.9823 5.5961 2.6065 Depolar (P) -- 0.7394 0.7321 0.6816 Depolar (U) -- 0.8501 0.8453 0.8106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 2 1 0.09 -0.04 0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 3 1 0.06 -0.07 0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.10 4 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 5 1 -0.03 -0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 6 1 -0.03 0.01 -0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 7 6 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 8 1 0.04 -0.01 0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 9 1 0.02 0.00 0.01 -0.13 0.01 -0.02 0.05 -0.03 -0.01 10 6 0.01 0.00 0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 11 1 0.00 -0.03 0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 12 6 0.10 0.08 0.06 0.04 0.02 0.00 0.04 0.04 0.04 13 1 -0.57 -0.43 -0.33 0.02 0.14 0.05 0.16 0.02 0.06 14 1 -0.32 -0.24 -0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 15 6 -0.01 -0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 16 1 -0.22 -0.16 -0.12 0.22 0.28 0.19 0.55 0.30 0.26 19 20 21 A A A Frequencies -- 1222.3547 1269.0907 1373.4123 Red. masses -- 1.5115 1.7417 1.3085 Frc consts -- 1.3306 1.6527 1.4542 IR Inten -- 2.9776 4.0842 0.5446 Raman Activ -- 0.7548 5.7460 13.1171 Depolar (P) -- 0.5346 0.3197 0.5706 Depolar (U) -- 0.6967 0.4845 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 0.02 0.07 0.02 -0.01 -0.01 0.00 2 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 -0.06 0.01 0.00 3 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 4 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 5 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 6 1 0.31 0.28 0.10 0.05 -0.28 0.01 0.37 0.28 0.14 7 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 8 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 9 1 0.29 0.06 0.13 -0.14 -0.06 -0.17 0.52 -0.30 -0.14 10 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 11 1 -0.33 -0.21 -0.24 -0.14 -0.28 0.08 -0.01 0.03 -0.05 12 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 13 1 0.18 -0.16 0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 14 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 15 6 0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 0.08 16 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 22 23 24 A A A Frequencies -- 1401.1196 1462.3791 1466.1086 Red. masses -- 1.2353 1.2499 1.2666 Frc consts -- 1.4288 1.5748 1.6041 IR Inten -- 0.8836 0.2954 0.4514 Raman Activ -- 16.5916 30.9582 31.0122 Depolar (P) -- 0.6679 0.7499 0.2450 Depolar (U) -- 0.8009 0.8571 0.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.04 0.03 0.03 -0.07 0.05 0.05 2 1 0.20 -0.02 -0.11 0.02 0.00 -0.02 -0.01 0.01 0.01 3 1 -0.07 -0.06 0.03 -0.18 -0.11 0.07 -0.31 -0.18 0.10 4 6 -0.05 0.04 0.00 -0.04 -0.03 -0.01 0.00 -0.01 0.00 5 1 0.55 0.46 0.19 0.11 0.04 0.07 -0.05 -0.06 -0.02 6 1 -0.17 -0.16 -0.10 0.23 0.09 0.08 0.09 0.05 0.03 7 6 0.04 -0.01 0.04 0.02 0.00 0.01 0.02 0.00 -0.01 8 1 -0.49 0.18 0.01 0.06 -0.02 0.01 -0.02 0.02 -0.01 9 1 -0.02 0.03 0.05 -0.24 0.06 0.00 -0.10 0.00 -0.03 10 6 0.00 -0.09 -0.03 0.03 -0.04 -0.01 0.04 -0.05 -0.03 11 1 -0.03 -0.13 0.01 0.35 0.26 -0.11 0.54 0.40 -0.17 12 6 0.01 -0.01 0.01 0.00 0.06 -0.07 -0.01 -0.04 0.06 13 1 0.01 -0.06 -0.01 -0.21 0.29 -0.03 0.15 -0.22 0.02 14 1 0.02 0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 -0.01 15 6 -0.02 -0.01 -0.03 -0.01 -0.03 0.06 0.02 0.02 -0.05 16 1 0.02 0.04 0.01 0.40 -0.53 -0.04 -0.31 0.40 0.02 25 26 27 A A A Frequencies -- 1479.2274 1506.8599 1613.5529 Red. masses -- 1.2491 1.3152 1.1751 Frc consts -- 1.6103 1.7595 1.8026 IR Inten -- 1.2627 3.5101 2.8637 Raman Activ -- 5.9553 3.0805 15.9761 Depolar (P) -- 0.6386 0.7500 0.2886 Depolar (U) -- 0.7794 0.8571 0.4480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 2 1 0.02 0.00 0.01 0.11 -0.02 -0.08 -0.26 0.09 0.15 3 1 -0.12 -0.06 0.02 0.12 0.08 -0.01 -0.19 -0.19 0.04 4 6 0.07 0.03 -0.02 -0.08 -0.08 -0.05 -0.02 0.01 0.00 5 1 0.05 -0.03 0.04 0.48 0.24 0.23 0.03 -0.05 0.13 6 1 -0.49 -0.20 -0.20 0.33 0.20 0.13 0.08 -0.15 -0.03 7 6 -0.10 0.01 0.03 -0.08 0.06 0.00 0.02 -0.01 0.02 8 1 0.18 -0.08 0.02 0.57 -0.17 0.08 0.07 -0.01 -0.17 9 1 0.68 -0.12 0.09 0.17 -0.06 -0.01 -0.14 -0.07 -0.04 10 6 0.00 -0.03 -0.03 -0.02 -0.01 0.02 0.04 0.03 -0.02 11 1 0.22 0.15 -0.05 -0.03 0.00 0.01 -0.09 -0.10 0.03 12 6 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 13 1 0.00 0.04 0.00 0.09 -0.10 0.01 0.34 -0.38 -0.10 14 1 0.01 -0.10 0.06 -0.01 -0.04 0.02 0.07 -0.41 0.42 15 6 -0.02 0.01 0.03 0.02 0.02 -0.02 -0.06 0.08 0.00 16 1 0.12 -0.14 0.00 -0.08 0.09 -0.02 0.16 -0.18 -0.06 28 29 30 A A A Frequencies -- 1618.3211 1648.4948 1649.5343 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8290 1.7454 1.7614 IR Inten -- 2.1607 14.1158 4.4237 Raman Activ -- 17.2174 18.5035 6.5558 Depolar (P) -- 0.7046 0.7413 0.6472 Depolar (U) -- 0.8267 0.8515 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.49 -0.18 -0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 3 1 0.37 0.37 -0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 4 6 0.03 0.01 0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 5 1 -0.14 -0.04 -0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 6 1 -0.06 0.12 0.03 0.34 -0.42 -0.12 -0.20 0.33 0.10 7 6 0.02 -0.01 0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 8 1 -0.03 0.01 -0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 9 1 -0.11 -0.02 -0.02 0.10 0.38 0.16 0.08 0.51 0.21 10 6 -0.08 -0.05 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 11 1 0.17 0.19 -0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.19 -0.21 -0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 14 1 0.04 -0.23 0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 15 6 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 16 1 0.09 -0.10 -0.03 0.00 0.01 0.00 0.05 -0.04 0.00 31 32 33 A A A Frequencies -- 1855.3624 1856.2555 3187.3228 Red. masses -- 4.0191 4.0199 1.0634 Frc consts -- 8.1515 8.1609 6.3650 IR Inten -- 6.9587 7.0137 22.0705 Raman Activ -- 23.2145 24.5409 57.6705 Depolar (P) -- 0.1498 0.1558 0.5095 Depolar (U) -- 0.2606 0.2696 0.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.32 0.09 -0.13 0.00 0.00 0.00 2 1 0.01 -0.01 -0.01 -0.25 0.36 0.20 0.00 -0.01 0.00 3 1 0.00 0.01 0.00 -0.21 -0.48 -0.02 -0.01 0.01 0.01 4 6 -0.01 0.01 0.00 0.04 0.02 -0.01 -0.01 0.04 -0.04 5 1 0.00 0.00 0.03 -0.12 -0.12 0.00 0.24 -0.25 -0.20 6 1 0.02 -0.02 -0.01 0.07 0.10 0.03 -0.13 -0.26 0.74 7 6 -0.03 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 8 1 -0.12 0.06 0.06 -0.01 0.01 -0.01 0.14 0.42 0.05 9 1 0.12 -0.09 -0.04 -0.02 -0.01 -0.01 -0.01 -0.04 0.06 10 6 0.01 0.00 0.00 -0.33 -0.13 0.13 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.16 0.38 0.02 0.01 0.00 0.00 12 6 -0.16 0.30 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.36 -0.26 -0.28 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.12 -0.16 0.43 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.20 -0.32 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.28 0.20 0.23 -0.01 0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3196.2629 3237.6896 3251.1491 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4047 6.7729 6.8366 IR Inten -- 32.0741 23.0658 19.6739 Raman Activ -- 145.8371 98.3022 33.7431 Depolar (P) -- 0.1228 0.5733 0.6042 Depolar (U) -- 0.2187 0.7288 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 4 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 5 1 -0.03 0.02 0.03 -0.53 0.56 0.40 -0.18 0.18 0.13 6 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 7 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 8 1 0.25 0.74 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 9 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 -0.11 -0.34 0.77 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 37 38 39 A A A Frequencies -- 3301.4225 3307.7607 3315.7042 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9013 6.8390 6.9892 IR Inten -- 22.1378 13.4577 5.1677 Raman Activ -- 27.6135 65.8869 125.1318 Depolar (P) -- 0.7458 0.1160 0.1398 Depolar (U) -- 0.8544 0.2079 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 9 1 -0.02 -0.06 0.13 0.00 0.00 0.00 0.01 0.01 -0.03 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 12 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 13 1 -0.07 -0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 14 1 0.30 -0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 15 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 16 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 0.12 0.19 -0.45 40 41 42 A A A Frequencies -- 3333.9907 3384.3623 3386.3450 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1620 7.5125 7.5278 IR Inten -- 4.2805 23.1627 21.1840 Raman Activ -- 71.6862 60.6961 69.4507 Depolar (P) -- 0.3177 0.5759 0.6130 Depolar (U) -- 0.4822 0.7309 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 2 1 0.03 0.06 0.00 0.30 0.70 0.04 0.01 0.02 0.00 3 1 -0.18 0.22 0.15 -0.34 0.40 0.26 -0.01 0.01 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.04 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 6 1 0.01 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 10 6 -0.05 0.05 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 11 1 0.51 -0.67 -0.41 -0.14 0.18 0.11 -0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 13 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.13 0.26 -0.55 14 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.52 -0.37 -0.41 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 0.06 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.50201 935.111321087.56394 X 0.99995 -0.00733 -0.00731 Y 0.00731 0.99997 -0.00335 Z 0.00733 0.00329 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33636 0.09262 0.07964 Rotational constants (GHZ): 7.00865 1.92997 1.65943 Zero-point vibrational energy 402162.1 (Joules/Mol) 96.11905 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.21 151.00 187.76 418.22 548.87 (Kelvin) 643.13 727.31 976.82 1095.67 1274.40 1298.99 1497.27 1533.42 1557.53 1597.82 1602.61 1678.35 1681.34 1758.69 1825.94 1976.03 2015.90 2104.03 2109.40 2128.28 2168.03 2321.54 2328.40 2371.81 2373.31 2669.45 2670.73 4585.84 4598.70 4658.31 4677.67 4750.00 4759.12 4770.55 4796.86 4869.34 4872.19 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122020 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.267 81.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.634 17.305 15.763 Vibration 1 0.599 1.966 4.030 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.939 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.368 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.749441D-56 -56.125263 -129.233193 Total V=0 0.213996D+15 14.330405 32.996977 Vib (Bot) 0.139973D-68 -68.853956 -158.542092 Vib (Bot) 1 0.276617D+01 0.441878 1.017463 Vib (Bot) 2 0.195361D+01 0.290839 0.669681 Vib (Bot) 3 0.156196D+01 0.193671 0.445944 Vib (Bot) 4 0.657652D+00 -0.182004 -0.419080 Vib (Bot) 5 0.473464D+00 -0.324713 -0.747680 Vib (Bot) 6 0.384575D+00 -0.415019 -0.955617 Vib (Bot) 7 0.323532D+00 -0.490082 -1.128456 Vib (V=0) 0.399680D+02 1.601712 3.688078 Vib (V=0) 1 0.331099D+01 0.519958 1.197248 Vib (V=0) 2 0.251658D+01 0.400811 0.922902 Vib (V=0) 3 0.214004D+01 0.330422 0.760825 Vib (V=0) 4 0.132614D+01 0.122589 0.282272 Vib (V=0) 5 0.118860D+01 0.075035 0.172775 Vib (V=0) 6 0.113079D+01 0.053383 0.122918 Vib (V=0) 7 0.109554D+01 0.039630 0.091251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183187D+06 5.262896 12.118265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006101 -0.000008592 0.000005045 2 1 0.000008087 0.000006149 -0.000002685 3 1 0.000006364 0.000003801 -0.000000701 4 6 0.000014699 0.000018721 -0.000009478 5 1 -0.000005464 0.000014438 0.000004173 6 1 0.000001492 -0.000006721 -0.000004037 7 6 -0.000009603 -0.000004804 -0.000012833 8 1 -0.000003049 0.000007922 0.000011476 9 1 0.000010413 0.000002584 0.000003738 10 6 -0.000050180 -0.000027821 0.000011787 11 1 0.000018065 0.000005187 -0.000010938 12 6 0.000005013 -0.000013372 -0.000008557 13 1 -0.000000929 -0.000000709 -0.000001365 14 1 0.000002458 0.000002782 -0.000005243 15 6 -0.000004421 0.000002542 0.000022101 16 1 0.000000955 -0.000002108 -0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050180 RMS 0.000011764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018340 RMS 0.000006659 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00212 0.00281 0.00380 0.02457 0.02480 Eigenvalues --- 0.03698 0.03743 0.04737 0.05150 0.05210 Eigenvalues --- 0.05242 0.05308 0.05567 0.08699 0.09564 Eigenvalues --- 0.12580 0.12752 0.12952 0.13510 0.14106 Eigenvalues --- 0.14486 0.15824 0.15930 0.19656 0.20114 Eigenvalues --- 0.23362 0.24188 0.30012 0.32766 0.33535 Eigenvalues --- 0.36312 0.36562 0.37406 0.37708 0.38806 Eigenvalues --- 0.39393 0.39555 0.39605 0.39926 0.39955 Eigenvalues --- 0.74097 0.74215 Angle between quadratic step and forces= 60.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032189 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R3 2.48744 0.00001 0.00000 0.00002 0.00002 2.48746 R4 2.04912 0.00001 0.00000 0.00003 0.00003 2.04915 R5 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R6 2.93523 -0.00001 0.00000 0.00001 0.00001 2.93524 R7 2.85053 0.00001 0.00000 0.00002 0.00002 2.85055 R8 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R9 2.04773 0.00001 0.00000 0.00003 0.00003 2.04776 R10 2.85208 0.00000 0.00000 -0.00001 -0.00001 2.85207 R11 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 2.02918 0.00000 0.00000 -0.00002 -0.00002 2.02915 A2 2.12539 0.00000 0.00000 0.00002 0.00002 2.12540 A3 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A4 1.87677 0.00000 0.00000 0.00002 0.00002 1.87680 A5 1.90799 0.00000 0.00000 0.00000 0.00000 1.90800 A6 1.91531 0.00001 0.00000 0.00010 0.00010 1.91542 A7 1.89618 0.00000 0.00000 -0.00003 -0.00003 1.89615 A8 1.91511 0.00000 0.00000 -0.00002 -0.00002 1.91509 A9 1.95089 -0.00001 0.00000 -0.00008 -0.00008 1.95081 A10 1.89301 -0.00001 0.00000 -0.00006 -0.00006 1.89295 A11 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90570 A12 1.95249 -0.00001 0.00000 -0.00004 -0.00004 1.95244 A13 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A14 1.90349 0.00001 0.00000 0.00009 0.00009 1.90358 A15 1.92477 0.00000 0.00000 0.00004 0.00004 1.92481 A16 2.17350 0.00000 0.00000 0.00002 0.00002 2.17352 A17 2.09291 -0.00001 0.00000 -0.00004 -0.00004 2.09288 A18 2.01667 0.00000 0.00000 0.00001 0.00001 2.01667 A19 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 A20 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A21 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A22 2.18215 0.00001 0.00000 0.00003 0.00003 2.18218 A23 2.01231 0.00000 0.00000 0.00001 0.00001 2.01232 A24 2.08872 -0.00001 0.00000 -0.00004 -0.00004 2.08868 D1 -3.13225 0.00002 0.00000 0.00050 0.00050 -3.13175 D2 -0.00701 0.00000 0.00000 -0.00018 -0.00018 -0.00718 D3 0.01105 0.00000 0.00000 0.00031 0.00031 0.01136 D4 3.13630 -0.00001 0.00000 -0.00037 -0.00037 3.13593 D5 -0.87766 0.00001 0.00000 0.00020 0.00020 -0.87746 D6 1.16982 0.00000 0.00000 0.00016 0.00016 1.16998 D7 -2.97785 0.00000 0.00000 0.00016 0.00016 -2.97769 D8 1.16568 0.00001 0.00000 0.00021 0.00021 1.16589 D9 -3.07002 0.00000 0.00000 0.00017 0.00017 -3.06985 D10 -0.93451 0.00000 0.00000 0.00017 0.00017 -0.93434 D11 -3.00172 0.00000 0.00000 0.00011 0.00011 -3.00160 D12 -0.95424 -0.00001 0.00000 0.00008 0.00008 -0.95416 D13 1.18128 -0.00001 0.00000 0.00007 0.00007 1.18135 D14 -0.00998 -0.00001 0.00000 -0.00071 -0.00071 -0.01069 D15 -3.13587 0.00001 0.00000 -0.00006 -0.00006 -3.13593 D16 -2.06855 -0.00001 0.00000 -0.00079 -0.00079 -2.06934 D17 1.08875 0.00000 0.00000 -0.00014 -0.00014 1.08861 D18 2.10986 -0.00001 0.00000 -0.00069 -0.00069 2.10917 D19 -1.01603 0.00001 0.00000 -0.00003 -0.00003 -1.01607 D20 -2.04575 0.00000 0.00000 0.00009 0.00009 -2.04566 D21 1.09010 0.00000 0.00000 0.00009 0.00009 1.09020 D22 2.14338 0.00000 0.00000 0.00013 0.00013 2.14351 D23 -1.00396 0.00001 0.00000 0.00013 0.00013 -1.00382 D24 0.07885 0.00000 0.00000 0.00005 0.00005 0.07890 D25 -3.06848 0.00000 0.00000 0.00005 0.00005 -3.06843 D26 -0.00586 0.00000 0.00000 -0.00001 -0.00001 -0.00587 D27 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D28 3.13890 0.00000 0.00000 0.00007 0.00007 3.13897 D29 0.00328 0.00000 0.00000 0.00007 0.00007 0.00335 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-2.116361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,15) 1.5093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0751 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3165 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2632 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7757 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.961 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.5313 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.3199 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.7393 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.6429 -DE/DX = 0.0 ! ! A8 A(6,4,10) 109.7278 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.7776 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.4616 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.1902 -DE/DX = 0.0 ! ! A12 A(4,7,15) 111.8692 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.8754 -DE/DX = 0.0 ! ! A14 A(8,7,15) 109.0621 -DE/DX = 0.0 ! ! A15 A(9,7,15) 110.2812 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.5323 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.9151 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5465 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3763 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.7806 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8428 -DE/DX = 0.0 ! ! A22 A(7,15,12) 125.0279 -DE/DX = 0.0 ! ! A23 A(7,15,16) 115.2967 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6746 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -179.4649 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -0.4014 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 0.6333 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 179.6968 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -50.2862 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 67.0258 -DE/DX = 0.0 ! ! D7 D(5,4,7,15) -170.6183 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 66.7887 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -175.8993 -DE/DX = 0.0 ! ! D10 D(6,4,7,15) -53.5434 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) -171.9858 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -54.6738 -DE/DX = 0.0 ! ! D13 D(10,4,7,15) 67.6822 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -0.5717 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -179.672 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) -118.5191 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) 62.3806 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 120.8859 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) -58.2145 -DE/DX = 0.0 ! ! D20 D(4,7,15,12) -117.2126 -DE/DX = 0.0 ! ! D21 D(4,7,15,16) 62.4583 -DE/DX = 0.0 ! ! D22 D(8,7,15,12) 122.8065 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) -57.5227 -DE/DX = 0.0 ! ! D24 D(9,7,15,12) 4.518 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) -175.8111 -DE/DX = 0.0 ! ! D26 D(13,12,15,7) -0.3356 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.9931 -DE/DX = 0.0 ! ! D28 D(14,12,15,7) 179.8457 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|RP2513|18-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-3.0899444429,0.1289217598,0.2195246796|H,-2. 4234456268,-0.7027552077,0.3478138108|H,-3.0452132602,0.8947603505,0.9 723130616|C,-4.8693313296,1.3465802533,-1.0494158713|H,-4.7737817497,2 .0809131224,-0.2573086816|H,-5.8929180398,0.980532845,-1.0348989597|C, -4.60601909,2.0306578359,-2.4188355109|H,-5.2190307215,2.9258716385,-2 .4798328438|H,-3.5672399686,2.3346493901,-2.4712487483|C,-3.9163275725 ,0.2037335957,-0.8023041582|H,-3.9301961216,-0.5790641695,-1.539065664 8|C,-4.0820696145,0.6818047835,-4.4676950152|H,-3.0433211286,0.9543999 182,-4.4334398737|H,-4.3788183205,0.0337084114,-5.2703183071|C,-4.9441 781583,1.1219459186,-3.5754432554|H,-5.9781127549,0.8269453844,-3.6420 454919||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=1.497e -009|RMSF=1.176e-005|ZeroPoint=0.1531755|Thermal=0.1600151|Dipole=-0.1 022872,0.0826529,-0.0256846|DipoleDeriv=-0.2195676,-0.1261604,0.040450 2,-0.1261124,-0.027267,0.1945468,0.0793296,0.1525664,-0.1462034,0.0413 919,0.1246019,-0.0929612,0.129048,-0.0204924,0.0004855,-0.0587473,-0.0 176011,0.0702736,0.1034521,0.0535134,-0.027054,0.0270881,-0.0155245,-0 .1264359,-0.0512431,-0.0905146,0.0080943,0.1757056,0.0332308,-0.038983 6,0.0345587,0.0549361,-0.0708766,-0.0417377,0.0081187,0.068723,0.05793 77,-0.0136887,-0.0432805,0.0298749,-0.0453127,-0.0549348,0.0129601,-0. 1102962,-0.1159701,-0.1538871,-0.0426814,-0.0101737,-0.0366028,0.01055 98,0.0622569,-0.0397817,0.016915,0.0663025,0.0325733,0.0022369,0.00308 55,-0.027852,0.1445313,0.0077705,0.0369126,-0.0397398,0.0817881,0.0060 822,0.119394,-0.0409138,0.1147571,-0.1084356,0.0064792,-0.0185168,0.00 97357,-0.0252519,-0.1038783,-0.0912408,0.0045929,-0.0364148,0.0418007, -0.028729,0.0321372,-0.0062641,0.0127496,-0.0202308,-0.1178913,0.21391 49,-0.137796,0.0438645,0.0051522,0.1204567,0.1138661,-0.0195017,0.0681 425,0.0494439,-0.0440975,0.0408951,-0.0091128,-0.1022715,-0.0300762,-0 .1099743,0.0343865,0.0156325,0.1158597,-0.0113786,0.1202984,-0.2227602 ,0.1407276,0.0238561,0.1558932,-0.2029919,-0.0816838,-0.0496186,0.0139 327,-0.0739862,0.1049832,-0.0561851,-0.0168599,-0.0603556,0.0946548,0. 0458131,-0.0498852,-0.0173039,-0.0392092,0.0735526,-0.1551893,-0.00967 9,-0.1298287,-0.017769,0.1374298,0.051678,0.0553135,0.0416947,-0.10655 89,0.2595728,-0.0589408,0.1636994,0.0259646,-0.104913,-0.0587923,-0.00 51428,-0.0602415,0.0812357,-0.0823692,0.0199303,-0.0562203,0.0647507|P olar=55.6052231,-7.3429404,44.9897185,5.6438682,7.9717464,69.7619579|P olarDeriv=7.5694269,1.3037608,-1.9951351,5.5051885,1.848405,0.2196181, 4.4828786,-0.5116212,-0.1261641,0.8074813,0.3175904,-5.1262685,0.14088 89,-1.9210743,-0.3454928,4.1458487,-5.0787244,9.8829302,3.8331798,-3.2 714105,1.938071,1.4616529,-1.2177409,1.6678044,-2.5695278,3.2707224,-5 .0629961,-1.2795618,1.9126785,-0.1267152,0.6457251,-0.1229759,0.637200 9,1.8479398,-0.8944921,1.3961804,0.3317407,0.5837914,0.6970252,1.68728 3,-0.4029904,0.8484277,-0.2926946,0.9921545,2.9561875,0.4501294,2.6742 751,2.7326813,1.1274994,0.1124335,1.040345,1.2239975,2.5004311,5.33653 23,6.8583521,2.2242772,-1.9257802,0.860816,0.0191756,-2.3332918,2.6913 561,-0.0072979,-1.0390663,-0.2173752,-0.6116612,-8.7395618,0.3021268,- 0.2118933,-0.8325994,0.4879922,-5.997739,8.3352567,-0.8227021,0.911505 6,0.4677,1.7431835,-0.2514325,0.4559356,-0.067024,-0.4217676,4.2889368 ,-0.5380028,2.5339247,2.2302878,0.4929897,-0.6894964,1.6339125,-0.4040 528,3.1172238,4.6459588,-9.2744011,-1.0679477,-0.350335,0.1185541,0.34 78265,-0.6499464,-1.3889649,-2.2368091,-1.3895527,0.2498087,0.6411618, 0.6197542,0.4252485,0.165681,0.1062491,-2.6707181,0.386056,-1.0380871, -3.776786,-4.5086597,3.0215772,0.3925441,-0.2962113,2.6657614,-2.85644 91,3.0799542,-3.8055277,0.405805,-1.1217138,6.1781113,0.3798973,0.4356 208,-0.2285322,1.0049348,3.6233553,-10.8407505,-2.923935,3.6277837,-2. 4910875,-0.3970381,0.07313,-1.7055254,1.7348537,-3.6385201,8.2202269,0 .127825,-0.2544084,0.1636951,-0.2396371,0.1889749,-0.4026789,-1.923607 1,1.9092625,0.6716409,5.0130468,2.4687728,0.9897563,-0.2312738,0.06643 49,0.7551155,0.7293034,1.6430292,2.5681348,-0.0847483,-0.286222,-0.759 0825,-0.043214,-0.128189,-0.0972723,1.7288712,0.1453533,0.35428,-7.811 7393,-0.7616726,0.8822717,-5.7352323,-0.7981216,-0.9233877,-3.037488,- 0.9841299,1.0334225,0.3342113,-0.1705309,6.0665468,-0.7333253,2.107999 6,0.9422483,-4.1040943,5.0451261,-9.333728,0.1689539,-0.5910893,-0.543 0953,-1.0448287,0.7126408,-1.2105026,0.4139075,-0.404558,-4.1613013,0. 1260193,-2.4771473,-1.4396865,-0.9574235,0.1669374,-1.8059953,-0.74596 16,-2.059526,-3.5908933,-0.5111286,-3.0345748,2.111535,-2.9619139,3.21 02505,5.5934263,-3.3233034,4.1132826,-3.1608814,1.0489052,-2.7478541,4 .9615494,-1.1448067,-0.4701444,2.4226877,5.1614663,0.8947732,-9.594977 5,7.1547548,0.7738876,0.2470975,-1.5240731,-0.0698619,1.028744,1.17926 12,1.4413981,1.0320143,-0.3370471,-0.4461114,-1.0981824,0.0827966,0.09 91698,-0.6489513,1.6636925,-0.462832,-0.849392,0.1393929,-0.9399712,-0 .7622137,-2.1223576,-0.8765777,-1.2571967,0.0458048,-0.9845325,-3.2741 778,-0.1384267,-3.1566611,-3.8713189,-0.653481,-0.0079594,-1.6583007,- 0.8510664,-3.64436,-6.7192882,1.9178353,3.7757918,-1.8431434,3.0048803 ,-2.1541341,-4.0966775,3.8565943,-3.7471375,3.2064039,-0.7766521,3.563 4379,-3.2550806,0.7911981,0.5664171,-1.3304536,-4.8041617,0.263783,11. 7606212,-7.8659913,-1.4942452,-0.4442437,-0.757385,-0.2107927,-1.05830 48,-1.5985078,-1.6041672,-1.2856594,-0.1783711,-0.3707582,1.4632704,-0 .6164829,-0.2915015,0.567633,-1.7610811,0.2523092,-0.4162839|HyperPola r=-17.0864594,-4.9901148,-4.85844,14.6732523,-1.7634438,-10.2806495,5. 3570464,5.1469865,-12.3087155,-4.3526463|PG=C01 [X(C6H10)]|NImag=0||0. 55012776,-0.20402908,0.58945381,0.34651012,0.12958937,0.72318834,-0.17 332755,0.14984460,-0.03030810,0.17648154,0.15484600,-0.24911258,0.0224 2380,-0.17090876,0.25615811,-0.02593221,0.01577905,-0.06768170,0.03818 775,-0.02176631,0.06130742,-0.06012315,0.00307986,-0.01267961,0.004544 27,0.01556359,0.01417957,0.04959771,-0.00173623,-0.21857732,-0.1560041 1,-0.00150089,-0.01428660,-0.01912250,-0.00205705,0.22343050,-0.017143 53,-0.14974400,-0.20675452,-0.00133183,0.00358219,0.00598594,0.0236135 0,0.17220448,0.21742492,-0.01275357,0.02496196,-0.00770377,0.00750113, 0.00512326,-0.00763927,-0.00455856,-0.00358680,0.00550240,0.59997482,0 .00520453,0.00276891,-0.00027330,0.00301830,0.00413709,-0.00549147,-0. 00509502,-0.00124040,0.00149557,0.03802216,0.57040055,-0.02633870,0.02 575023,0.00025555,-0.00822761,-0.00390062,0.00105620,0.00373715,0.0039 7011,-0.00202396,0.02322894,0.09600702,0.54413114,0.00072421,-0.000264 11,0.00148273,0.00021195,-0.00035774,0.00010779,-0.00006941,-0.0002718 8,-0.00079093,-0.06296955,-0.02047876,-0.02156440,0.06476810,-0.001380 02,0.00151339,-0.00013596,-0.00017451,0.00054089,0.00017497,0.00071085 ,0.00067614,0.00135835,-0.01832171,-0.18692956,-0.13811158,0.01700916, 0.20777805,0.00027134,0.00150240,0.00101654,0.00020712,0.00013444,0.00 014788,0.00005823,-0.00012160,0.00050881,-0.01915203,-0.13951547,-0.20 522488,0.02418397,0.14955948,0.22740095,-0.00074011,0.00331872,0.00109 796,0.00062824,0.00090775,-0.00142750,-0.00067867,-0.00056571,0.000677 62,-0.29836666,-0.08759896,0.00239053,-0.00254543,-0.00139552,-0.00072 280,0.32897002,0.00118837,-0.00354184,-0.00010974,-0.00116090,-0.00116 729,0.00181227,0.00077224,0.00061627,-0.00041019,-0.08610913,-0.090596 99,-0.00323008,-0.02521859,-0.00941917,0.00080493,0.09490688,0.0984209 2,-0.00020774,0.00113386,0.00032381,0.00051018,0.00071520,-0.00060414, -0.00059320,-0.00040463,0.00070916,0.00109507,-0.00371187,-0.05586236, -0.02774562,-0.00932040,0.00083560,-0.00076185,-0.00357669,0.06351581, -0.00287412,0.00317182,0.00086924,-0.00220253,-0.00084641,0.00059174,0 .00111552,0.00057023,-0.00072183,-0.09292613,-0.00967274,0.01253820,0. 00050948,0.00290147,-0.00513800,-0.00604551,-0.01814381,0.03557428,0.6 8124397,0.00099079,-0.00274073,-0.00192872,0.00179604,0.00107052,-0.00 045564,-0.00051736,-0.00021241,0.00065448,-0.00988541,-0.10527109,0.02 986412,0.00500302,0.01197602,-0.02258242,-0.00304266,-0.00675928,0.013 82726,-0.01772326,0.57713042,0.00243252,-0.00046496,0.00139264,-0.0001 1293,-0.00014401,0.00036975,0.00021929,0.00022932,0.00003803,0.0151424 0,0.02271906,-0.14055051,0.00572824,0.01699574,-0.02640574,0.00068166, 0.00154423,-0.00490218,-0.00129238,0.01708952,0.45844528,0.00054942,-0 .00007138,-0.00003022,0.00007248,0.00000694,0.00006420,-0.00004048,0.0 0000535,0.00002672,0.00400454,-0.00742944,0.00185453,0.00021471,0.0001 4356,-0.00100990,0.00052705,0.00009498,-0.00071326,-0.15104452,0.12664 048,-0.00991192,0.15844137,0.00045525,-0.00061768,-0.00009923,0.000360 16,0.00014983,-0.00004761,-0.00010777,-0.00005713,0.00012322,0.0104838 6,-0.01463052,0.00140237,0.00015099,0.00131488,-0.00011098,-0.00051539 ,-0.00021966,-0.00047972,0.12606952,-0.24178368,0.01211159,-0.14180598 ,0.26548716,-0.00100929,0.00118352,0.00017722,-0.00078658,-0.00033219, 0.00010112,0.00030840,0.00015173,-0.00029546,-0.02127321,0.03250228,-0 .00576387,-0.00086270,-0.00077327,0.00134710,0.00033649,-0.00071366,0. 00146040,-0.00864700,0.00993996,-0.05342770,0.00980211,-0.01153110,0.0 6835471,0.00057427,-0.00036214,0.00006631,-0.00005327,-0.00008132,0.00 016379,0.00002888,0.00004730,-0.00000531,-0.00515483,-0.00108610,0.000 22369,-0.00005420,0.00022216,0.00074671,0.00124701,0.00012918,0.000762 79,-0.32037549,-0.07403818,0.01196392,-0.02050439,-0.00572644,0.000993 53,0.34849111,0.00046881,0.00033869,0.00011127,-0.00003228,-0.00002667 ,0.00000607,-0.00005733,-0.00002968,0.00002185,-0.01669625,-0.00592312 ,0.00261186,0.00058242,0.00050420,-0.00027825,-0.00054690,-0.00088416, 0.00315950,-0.07029099,-0.08052073,0.00160522,0.03145983,0.01057929,-0 .00196287,0.08185674,0.08476548,-0.00069562,-0.00039217,-0.00009899,0. 00009899,0.00005553,-0.00014151,0.00003523,-0.00003545,-0.00010440,0.0 3437569,0.01216705,-0.00453917,-0.00016121,-0.00100463,0.00088551,0.00 081382,0.00319832,-0.00595484,0.01422134,0.00270231,-0.05753920,-0.001 90693,-0.00074271,-0.00047913,-0.01438706,-0.00191909,0.06902982,-0.30 874829,0.03818390,-0.27734151,-0.00955677,-0.00058933,-0.02262952,0.00 576990,0.00417826,-0.00181922,-0.14095990,0.05953969,-0.00853486,0.000 75220,-0.00248623,-0.00063376,-0.02462320,0.03368293,-0.00871621,0.004 89745,-0.00369015,-0.00505746,0.00023484,-0.00173928,0.00318462,0.0010 5850,-0.00119777,0.00102517,0.53401484,0.03955226,-0.12684276,0.003691 46,0.02283583,0.00377783,0.02623302,-0.01746147,0.00557414,-0.02687363 ,0.05156456,-0.16562838,-0.00268960,0.02060144,-0.02471677,0.00594054, -0.00703855,0.01209585,-0.00117940,0.01150450,-0.01525725,0.00922818,- 0.00040149,0.00006568,0.00162424,0.00072140,0.00020146,-0.00133199,-0. 12685649,0.53555189,-0.27623099,0.00220540,-0.43591548,-0.00219817,-0. 00423473,0.00136496,-0.02103046,0.00150283,-0.01690978,-0.01378231,0.0 0374610,-0.10351843,0.01983164,-0.02385743,0.00422323,-0.00351178,0.00 171862,-0.00113685,-0.02647599,0.03190041,-0.00926601,0.00087508,0.003 98594,-0.00671975,-0.00065283,-0.00121352,0.00239064,0.32997075,0.1362 3741,0.76735223,0.00619111,-0.01759556,-0.02197475,-0.00442143,-0.0036 7152,0.00433058,0.00458089,0.00499137,-0.00808219,0.00380501,0.0192180 1,0.01508210,-0.00209265,0.00391302,-0.00139617,0.00057922,-0.00134197 ,0.00025037,0.00020975,-0.00034764,0.00032672,-0.00006107,-0.00011876, -0.00005016,0.00000157,-0.00011833,-0.00000541,-0.06244442,0.00463560, -0.00575474,0.05390970,0.00439237,0.00697055,0.00234785,-0.00409413,-0 .00115146,0.00287802,0.00504674,0.00414582,-0.00247143,-0.00010392,-0. 01669048,-0.01975989,0.00383347,-0.00248880,0.00098497,0.00078012,0.00 048213,0.00015906,-0.00038664,0.00069199,-0.00077087,-0.00010394,0.000 21019,0.00008851,-0.00025592,-0.00030431,0.00020054,0.00049967,-0.2246 4966,-0.15367468,-0.00940985,0.23212140,-0.00191219,-0.02602503,-0.015 54272,0.00393889,0.00328844,-0.00194849,-0.00782410,-0.00245828,0.0014 0346,-0.00212376,0.00505069,0.00647882,-0.00129314,0.00143565,0.000505 28,0.00034423,-0.00025891,0.00013945,0.00067125,-0.00088703,0.00043587 ,0.00001404,-0.00028441,0.00021927,0.00010755,0.00002356,-0.00010057,- 0.00925259,-0.15070401,-0.20277878,0.01798023,0.16987842,0.21265451,0. 00004998,-0.00044972,-0.00022718,0.00001760,0.00008480,-0.00001495,-0. 00010555,-0.00003868,-0.00008707,-0.00076169,-0.00111465,-0.00290761,0 .00019591,0.00019600,-0.00058078,0.00034204,0.00015542,-0.00014940,0.0 1163738,-0.00391051,-0.00511375,-0.00005286,-0.00256498,-0.00273387,0. 00175602,-0.00014804,-0.00093884,0.00026754,0.00092000,0.00021169,-0.0 0012555,-0.00067043,-0.00004196,0.81379625,-0.00045583,0.00082725,0.00 035332,-0.00016282,-0.00001321,-0.00006708,0.00024099,0.00006707,0.000 17100,-0.00113492,-0.00428307,-0.00038298,0.00028607,0.00092907,-0.001 10772,0.00034798,0.00016608,-0.00013745,0.01747652,-0.00118067,-0.0232 4728,-0.00030899,-0.00149501,-0.00175728,0.00103392,0.00051682,0.00110 866,0.00034116,-0.00149241,-0.00016277,-0.00007674,0.00115113,0.000097 13,0.02622674,0.38954096,-0.00022406,0.00016535,-0.00007443,-0.0000918 2,0.00001971,-0.00002327,0.00004827,0.00001307,0.00000102,-0.00091467, -0.00219395,0.00009505,0.00005774,0.00055747,-0.00083308,0.00017761,0. 00012859,-0.00010731,0.02346346,-0.01517419,-0.01771874,-0.00110552,-0 .00179838,-0.00281529,0.00062853,0.00130406,0.00116417,0.00055375,-0.0 0009637,0.00007507,-0.00017338,0.00027075,-0.00081571,-0.18315051,0.32 502798,0.66138314,0.00006818,0.00000325,-0.00001155,0.00000562,-0.0000 0822,0.00001153,-0.00001581,-0.00001174,0.00000607,0.00022513,-0.00016 656,-0.00011481,0.00005638,0.00001015,-0.00003288,0.00009937,0.0000734 7,-0.00024550,0.00071086,0.00089366,-0.00248823,0.00023296,0.00014645, 0.00020887,0.00097323,0.00091887,0.00106347,0.00004700,0.00006916,0.00 000445,-0.00009253,-0.00006631,0.00000772,-0.34608033,-0.07538981,-0.0 0611491,0.37215977,0.00011584,-0.00012430,-0.00004850,0.00004052,-0.00 000668,0.00001856,-0.00005767,-0.00004623,-0.00003119,-0.00017365,0.00 119885,0.00066969,-0.00010204,-0.00023470,0.00033500,-0.00014929,-0.00 011054,0.00007280,0.00299397,-0.00603117,0.00545309,0.00015330,-0.0005 4048,-0.00117538,-0.00028074,0.00011661,-0.00015045,-0.00001197,0.0004 7157,0.00007079,-0.00016157,-0.00026554,-0.00001864,-0.08073870,-0.077 02974,-0.01247272,0.08531152,0.06459925,-0.00012379,0.00006348,0.00003 807,-0.00000792,0.00000992,-0.00001546,0.00004199,0.00003039,0.0000081 6,0.00012159,-0.00070602,-0.00059967,0.00005835,0.00013524,-0.00022480 ,-0.00007974,-0.00005443,0.00005885,-0.00021472,0.00604595,-0.00234035 ,-0.00028346,0.00049146,0.00098752,-0.00044725,-0.00050909,-0.00012342 ,-0.00004312,-0.00032479,0.00001087,0.00013199,0.00018540,0.00003991,- 0.01347992,-0.01423338,-0.06421761,0.00520344,0.01896679,0.05500049,0. 00008774,-0.00001942,0.00000559,0.00001877,-0.00001214,0.00000188,-0.0 0002612,-0.00000862,0.00000439,0.00035698,0.00100509,0.00073281,-0.000 06107,-0.00021930,0.00035216,-0.00003585,0.00000113,-0.00008490,-0.002 42982,-0.00225895,0.00294736,0.00014888,0.00023752,-0.00008241,0.00035 588,0.00023811,0.00012397,-0.00007854,0.00009766,-0.00002903,-0.000004 39,-0.00007852,-0.00006491,-0.09565060,-0.05913846,-0.06640303,-0.0053 5910,-0.01986238,-0.02428406,0.09015484,-0.00003889,0.00005354,-0.0000 3450,-0.00003489,0.00001046,0.00000919,0.00002106,0.00000920,0.0000011 8,-0.00025754,-0.00230903,-0.00176523,0.00013190,0.00036852,-0.0007097 1,0.00008266,0.00002235,0.00002285,-0.00097350,0.01070665,-0.00684369, 0.00041828,0.00085769,0.00165675,0.00012751,0.00021230,0.00035209,0.00 011442,-0.00025502,0.00005378,0.00000232,0.00002666,0.00012735,-0.0537 1632,-0.16596481,-0.14603630,-0.00134182,-0.00080557,-0.00713586,0.060 21049,0.16418837,-0.00002779,0.00010552,0.00002399,-0.00003575,0.00000 722,-0.00003278,-0.00000241,-0.00001369,0.00002815,0.00004920,0.000698 81,0.00086403,-0.00004623,-0.00001199,0.00015374,0.00003866,0.00004404 ,-0.00007752,0.00527940,-0.00687493,0.00470112,-0.00029928,-0.00127195 ,-0.00215024,-0.00002794,0.00029056,0.00028994,0.00010713,0.00004304,- 0.00015037,-0.00009228,-0.00003231,-0.00013700,-0.05881695,-0.14449345 ,-0.22932765,0.00143996,-0.00093720,0.00285633,0.06403506,0.16568398,0 .23976864,0.00015939,0.00014179,0.00022763,0.00011790,-0.00003051,-0.0 0002136,-0.00003016,-0.00001294,0.00011705,0.00258533,0.00647470,0.007 88426,0.00012981,-0.00132790,0.00302216,0.00016127,0.00068209,0.001705 22,-0.11689346,-0.01858756,-0.01796045,0.00676984,0.01554370,0.0210251 1,-0.00949959,-0.02561743,-0.03307177,-0.00078190,-0.00067057,-0.00102 551,0.00020970,0.00055918,-0.00052311,-0.36329114,0.10073829,0.2365294 6,-0.02258399,0.01329181,0.02913834,0.01145900,-0.00684401,-0.01087651 ,0.82718128,0.00039268,-0.00033007,0.00016304,0.00019801,-0.00008690,0 .00002783,-0.00006942,-0.00007127,-0.00007481,0.00608286,0.01488994,0. 00916255,-0.00112397,-0.00182535,0.00522612,0.00009013,0.00043021,0.00 000496,-0.02411178,-0.13920312,-0.05294710,-0.00929824,-0.01984926,-0. 02997793,-0.00154554,-0.00802372,-0.01023925,-0.00012592,0.00111669,0. 00165910,0.00001905,-0.00016951,0.00071580,0.10178069,-0.15313277,-0.1 4634435,-0.00997318,0.01047452,0.00475747,0.01814814,-0.00119685,-0.01 850052,-0.00374750,0.37809115,0.00059475,-0.00095418,-0.00039403,0.000 19256,0.00017126,0.00008830,-0.00013548,0.00005447,-0.00006048,-0.0059 1999,-0.02244720,-0.03695175,0.00061872,0.00293137,-0.00458414,-0.0008 5382,-0.00131313,0.00212850,-0.02415210,-0.05485502,-0.15298264,0.0019 6173,-0.00173217,-0.00170704,0.00053392,0.00041967,-0.00120202,-0.0010 3015,0.00022857,0.00113019,-0.00041540,-0.00042853,-0.00053853,0.23830 786,-0.14560097,-0.35384755,-0.00314206,-0.00306410,0.00658195,0.02407 366,-0.01050763,-0.01421574,-0.21633937,0.24887215,0.62205065,0.000034 73,0.00008550,0.00001711,-0.00003796,-0.00002640,0.00002599,0.00001076 ,-0.00000196,0.00003417,-0.00000206,0.00015975,0.00001576,0.00022957,0 .00019883,-0.00017538,0.00048120,0.00028770,-0.00068022,-0.00553283,-0 .00132230,0.00249500,0.00050724,-0.00086886,-0.00041392,0.00115530,-0. 00081945,-0.00059084,0.00015074,-0.00007383,-0.00020179,-0.00024490,0. 00005811,-0.00002814,-0.02199501,-0.01002412,-0.00328093,-0.00044673,- 0.00036894,0.00426828,0.00106341,0.00209832,-0.00072426,-0.33569330,-0 .07671602,-0.01429484,0.36031984,0.00003316,-0.00003885,-0.00004604,-0 .00002429,0.00000666,0.00001162,-0.00001226,0.00000192,-0.00000708,0.0 0003067,0.00010730,0.00040202,0.00021861,0.00001319,-0.00006174,0.0004 1876,0.00046513,-0.00028535,-0.02253890,-0.00261547,-0.00255805,0.0004 9673,0.00052871,0.00107670,-0.00076184,-0.00152246,-0.00396875,0.00015 712,-0.00001285,0.00006278,0.00006256,-0.00008013,0.00001927,0.0139883 9,0.01139331,-0.00337071,-0.00046891,0.00833416,-0.00772254,0.00165967 ,-0.00592445,0.00526289,-0.08059315,-0.08111368,-0.01177457,0.08733369 ,0.07045753,0.00003717,0.00010217,0.00004572,-0.00003478,-0.00002984,0 .00002578,0.00002364,0.00000385,0.00004096,-0.00100628,-0.00004729,0.0 0215380,0.00039506,0.00006699,0.00024801,0.00079891,0.00041584,-0.0005 2640,-0.02656689,-0.00926606,-0.00024962,0.00066208,-0.00001634,0.0007 1114,-0.00067036,-0.00367081,-0.00347683,0.00021699,-0.00002667,-0.000 15174,-0.00015752,0.00014420,-0.00001475,0.02972323,0.00443228,0.00706 220,0.00420443,-0.00768854,0.00193918,-0.00132853,0.00512574,-0.002594 64,-0.01983116,-0.01250506,-0.06549567,0.01353401,0.02295955,0.0602828 7||-0.00000610,0.00000859,-0.00000504,-0.00000809,-0.00000615,0.000002 68,-0.00000636,-0.00000380,0.00000070,-0.00001470,-0.00001872,0.000009 48,0.00000546,-0.00001444,-0.00000417,-0.00000149,0.00000672,0.0000040 4,0.00000960,0.00000480,0.00001283,0.00000305,-0.00000792,-0.00001148, -0.00001041,-0.00000258,-0.00000374,0.00005018,0.00002782,-0.00001179, -0.00001807,-0.00000519,0.00001094,-0.00000501,0.00001337,0.00000856,0 .00000093,0.00000071,0.00000137,-0.00000246,-0.00000278,0.00000524,0.0 0000442,-0.00000254,-0.00002210,-0.00000095,0.00000211,0.00000248|||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:08:37 2016.