Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_ partd_optimisationberny Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-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 0.81547 -0.43805 1.14462 H 0.93989 -1.47962 1.38425 C -0.32667 0.19968 1.58809 H -0.94244 -0.26029 2.33855 H -0.39168 1.26958 1.54147 C 1.62236 0.10482 0.16361 H 2.49261 -0.42803 -0.17225 H 1.66642 1.16956 0.03908 C -0.81547 0.43805 -1.14462 H -0.93989 1.47962 -1.38425 C 0.32667 -0.19968 -1.58809 H 0.94244 0.26029 -2.33855 H 0.39168 -1.26958 -1.54147 C -1.62236 -0.10482 -0.16361 H -2.49261 0.42803 0.17225 H -1.66642 -1.16956 -0.03908 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3812 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3812 estimate D2E/DX2 ! ! R12 R(9,14) 1.3814 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1021 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1013 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.977 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0403 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7734 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6397 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9999 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1712 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.8837 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0197 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.7633 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6163 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.0038 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.1788 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.9633 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1021 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1013 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.977 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6397 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1712 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.8837 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0403 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7734 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9999 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6163 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.1788 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.9633 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.0197 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.7633 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0038 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.411 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6981 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.1464 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.7517 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.9612 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 72.1943 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -14.3852 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -167.6085 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 92.1589 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -178.726 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 28.0507 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.1819 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9986 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.7767 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.095 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.8032 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 59.4188 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.7095 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.0907 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.6874 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -172.8157 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9986 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8032 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.0907 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.7767 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -59.4188 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 56.6874 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.095 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 56.7095 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 172.8157 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 92.1464 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -14.411 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.6981 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -72.1943 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.7517 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 27.9612 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -92.1589 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 14.3852 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 167.6085 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 72.1819 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 178.726 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -28.0507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815471 -0.438049 1.144619 2 1 0 0.939894 -1.479616 1.384245 3 6 0 -0.326669 0.199676 1.588094 4 1 0 -0.942445 -0.260290 2.338553 5 1 0 -0.391682 1.269581 1.541473 6 6 0 1.622361 0.104815 0.163610 7 1 0 2.492612 -0.428027 -0.172253 8 1 0 1.666417 1.169560 0.039079 9 6 0 -0.815471 0.438049 -1.144619 10 1 0 -0.939894 1.479616 -1.384245 11 6 0 0.326669 -0.199676 -1.588094 12 1 0 0.942445 0.260290 -2.338553 13 1 0 0.391682 -1.269581 -1.541473 14 6 0 -1.622361 -0.104815 -0.163610 15 1 0 -2.492612 0.428027 0.172253 16 1 0 -1.666417 -1.169560 -0.039079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381249 2.113233 0.000000 4 H 2.132450 2.437346 1.074214 0.000000 5 H 2.128547 3.058740 1.072892 1.810850 0.000000 6 C 1.381359 2.113323 2.415962 3.382589 2.703989 7 H 2.132382 2.437101 3.382481 4.258157 3.760038 8 H 2.128552 3.058666 2.704166 3.760081 2.550091 9 C 2.944169 3.626830 2.786301 3.554755 2.843612 10 H 3.626830 4.467123 3.293796 4.109319 2.984037 11 C 2.786301 3.293796 3.267186 4.127091 3.531137 12 H 3.554755 4.109319 4.127091 5.069430 4.225300 13 H 2.843612 2.984037 3.531137 4.225300 4.070080 14 C 2.786671 3.294098 2.200000 2.597552 2.512139 15 H 3.555138 4.109760 2.597703 2.751300 2.645162 16 H 2.845350 2.985773 2.513448 2.646514 3.173720 6 7 8 9 10 6 C 0.000000 7 H 1.074273 0.000000 8 H 1.072907 1.810951 0.000000 9 C 2.786671 3.555138 2.845350 0.000000 10 H 3.294098 4.109760 2.985773 1.075993 0.000000 11 C 2.200000 2.597703 2.513448 1.381249 2.113233 12 H 2.597552 2.751300 2.646514 2.132450 2.437346 13 H 2.512139 2.645162 3.173720 2.128547 3.058740 14 C 3.267911 4.127657 3.532871 1.381359 2.113323 15 H 4.127657 5.069909 4.226716 2.132382 2.437101 16 H 3.532871 4.226716 4.072514 2.128552 3.058666 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.072892 1.810850 0.000000 14 C 2.415962 3.382589 2.703989 0.000000 15 H 3.382481 4.258157 3.760038 1.074273 0.000000 16 H 2.704166 3.760081 2.550091 1.072907 1.810951 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815471 -0.438049 1.144619 2 1 0 0.939894 -1.479616 1.384245 3 6 0 -0.326669 0.199676 1.588094 4 1 0 -0.942445 -0.260290 2.338553 5 1 0 -0.391682 1.269581 1.541473 6 6 0 1.622361 0.104815 0.163610 7 1 0 2.492612 -0.428027 -0.172253 8 1 0 1.666417 1.169560 0.039079 9 6 0 -0.815471 0.438049 -1.144619 10 1 0 -0.939894 1.479616 -1.384245 11 6 0 0.326669 -0.199676 -1.588094 12 1 0 0.942445 0.260290 -2.338553 13 1 0 0.391682 -1.269581 -1.541473 14 6 0 -1.622361 -0.104815 -0.163610 15 1 0 -2.492612 0.428027 0.172253 16 1 0 -1.666417 -1.169560 -0.039079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617215 3.6641658 2.3302461 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7245724467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615185123 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08957 -1.03945 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75810 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50422 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30270 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28178 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32721 0.32984 0.37698 0.38178 Alpha virt. eigenvalues -- 0.38745 0.38748 0.41749 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58631 0.87534 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93208 0.98203 0.99651 1.06225 1.07155 Alpha virt. eigenvalues -- 1.07225 1.08353 1.11642 1.13244 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30017 1.30332 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41088 1.43300 Alpha virt. eigenvalues -- 1.46201 1.51049 1.60784 1.64799 1.65636 Alpha virt. eigenvalues -- 1.75801 1.86356 1.97275 2.23381 2.26197 Alpha virt. eigenvalues -- 2.66231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272849 0.405895 0.441309 -0.046104 -0.051665 0.441289 2 H 0.405895 0.464204 -0.040904 -0.002138 0.002195 -0.040891 3 C 0.441309 -0.040904 5.304089 0.389718 0.397117 -0.106011 4 H -0.046104 -0.002138 0.389718 0.470904 -0.023617 0.003063 5 H -0.051665 0.002195 0.397117 -0.023617 0.469706 0.000591 6 C 0.441289 -0.040891 -0.106011 0.003063 0.000591 5.304156 7 H -0.046134 -0.002142 0.003067 -0.000058 -0.000016 0.389706 8 H -0.051666 0.002195 0.000584 -0.000016 0.001812 0.397104 9 C -0.038509 0.000026 -0.036334 0.000512 -0.003751 -0.036284 10 H 0.000026 0.000003 0.000135 -0.000007 0.000266 0.000129 11 C -0.036334 0.000135 -0.016852 0.000124 0.000324 0.096390 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006573 13 H -0.003751 0.000266 0.000324 -0.000005 0.000002 -0.011876 14 C -0.036284 0.000129 0.096390 -0.006573 -0.011876 -0.016842 15 H 0.000513 -0.000007 -0.006571 -0.000047 -0.000245 0.000123 16 H -0.003737 0.000265 -0.011825 -0.000245 0.000523 0.000321 7 8 9 10 11 12 1 C -0.046134 -0.051666 -0.038509 0.000026 -0.036334 0.000512 2 H -0.002142 0.002195 0.000026 0.000003 0.000135 -0.000007 3 C 0.003067 0.000584 -0.036334 0.000135 -0.016852 0.000124 4 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 0.000000 5 H -0.000016 0.001812 -0.003751 0.000266 0.000324 -0.000005 6 C 0.389706 0.397104 -0.036284 0.000129 0.096390 -0.006573 7 H 0.470989 -0.023620 0.000513 -0.000007 -0.006571 -0.000047 8 H -0.023620 0.469701 -0.003737 0.000265 -0.011825 -0.000245 9 C 0.000513 -0.003737 5.272849 0.405895 0.441309 -0.046104 10 H -0.000007 0.000265 0.405895 0.464204 -0.040904 -0.002138 11 C -0.006571 -0.011825 0.441309 -0.040904 5.304089 0.389718 12 H -0.000047 -0.000245 -0.046104 -0.002138 0.389718 0.470904 13 H -0.000245 0.000523 -0.051665 0.002195 0.397117 -0.023617 14 C 0.000123 0.000321 0.441289 -0.040891 -0.106011 0.003063 15 H 0.000000 -0.000005 -0.046134 -0.002142 0.003067 -0.000058 16 H -0.000005 0.000002 -0.051666 0.002195 0.000584 -0.000016 13 14 15 16 1 C -0.003751 -0.036284 0.000513 -0.003737 2 H 0.000266 0.000129 -0.000007 0.000265 3 C 0.000324 0.096390 -0.006571 -0.011825 4 H -0.000005 -0.006573 -0.000047 -0.000245 5 H 0.000002 -0.011876 -0.000245 0.000523 6 C -0.011876 -0.016842 0.000123 0.000321 7 H -0.000245 0.000123 0.000000 -0.000005 8 H 0.000523 0.000321 -0.000005 0.000002 9 C -0.051665 0.441289 -0.046134 -0.051666 10 H 0.002195 -0.040891 -0.002142 0.002195 11 C 0.397117 -0.106011 0.003067 0.000584 12 H -0.023617 0.003063 -0.000058 -0.000016 13 H 0.469706 0.000591 -0.000016 0.001812 14 C 0.000591 5.304156 0.389706 0.397104 15 H -0.000016 0.389706 0.470989 -0.023620 16 H 0.001812 0.397104 -0.023620 0.469701 Mulliken charges: 1 1 C -0.248209 2 H 0.210776 3 C -0.414359 4 H 0.214489 5 H 0.218640 6 C -0.414395 7 H 0.214449 8 H 0.218609 9 C -0.248209 10 H 0.210776 11 C -0.414359 12 H 0.214489 13 H 0.218640 14 C -0.414395 15 H 0.214449 16 H 0.218609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037433 3 C 0.018771 6 C 0.018662 9 C -0.037433 11 C 0.018771 14 C 0.018662 Electronic spatial extent (au): = 594.6299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6751 YY= -36.3164 ZZ= -41.2128 XY= -0.7211 XZ= -4.1302 YZ= -0.9394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0597 YY= 2.4184 ZZ= -2.4781 XY= -0.7211 XZ= -4.1302 YZ= -0.9394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.1225 YYYY= -89.0675 ZZZZ= -384.7519 XXXY= 5.1406 XXXZ= -28.5864 YYYX= 10.2356 YYYZ= 6.2517 ZZZX= -36.0629 ZZZY= 0.9046 XXYY= -71.0999 XXZZ= -128.1163 YYZZ= -74.5700 XXYZ= 1.0250 YYXZ= -4.1176 ZZXY= 3.1841 N-N= 2.277245724467D+02 E-N=-9.937223480612D+02 KE= 2.311161484004D+02 Symmetry AG KE= 1.142072657782D+02 Symmetry AU KE= 1.169088826222D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000070193 0.000010171 0.000009671 2 1 -0.000007561 0.000001043 -0.000007856 3 6 -0.006695273 -0.001561698 -0.009013076 4 1 -0.000016981 -0.000016900 0.000016740 5 1 0.000021916 0.000012248 0.000023444 6 6 -0.006663802 -0.001618562 -0.008900503 7 1 -0.000008260 0.000018332 -0.000019045 8 1 -0.000030899 -0.000003385 -0.000054819 9 6 -0.000070193 -0.000010171 -0.000009671 10 1 0.000007561 -0.000001043 0.000007856 11 6 0.006695273 0.001561698 0.009013076 12 1 0.000016981 0.000016900 -0.000016740 13 1 -0.000021916 -0.000012248 -0.000023444 14 6 0.006663802 0.001618562 0.008900503 15 1 0.000008260 -0.000018332 0.000019045 16 1 0.000030899 0.000003385 0.000054819 ------------------------------------------------------------------- Cartesian Forces: Max 0.009013076 RMS 0.003258055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288490 RMS 0.001701887 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815070 -0.438077 1.144125 2 1 0 0.939481 -1.479629 1.383817 3 6 0 -0.327362 0.199499 1.587091 4 1 0 -0.943343 -0.260526 2.337345 5 1 0 -0.392420 1.269400 1.540442 6 6 0 1.622334 0.104903 0.163500 7 1 0 2.492748 -0.427855 -0.172073 8 1 0 1.666346 1.169646 0.038943 9 6 0 -0.815121 0.438079 -1.144088 10 1 0 -0.939610 1.479636 -1.383723 11 6 0 0.326759 -0.199767 -1.588030 12 1 0 0.942303 0.260117 -2.338729 13 1 0 0.391785 -1.269669 -1.541360 14 6 0 -1.621605 -0.104642 -0.162653 15 1 0 -2.491719 0.428264 0.173464 16 1 0 -1.665647 -1.169380 -0.038071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381258 2.113216 0.000000 4 H 2.132443 2.437305 1.074214 0.000000 5 H 2.128515 3.058701 1.072892 1.810868 0.000000 6 C 1.381350 2.113340 2.415962 3.382578 2.703932 7 H 2.132390 2.437142 3.382492 4.258157 3.759997 8 H 2.128585 3.058706 2.704223 3.760123 2.550091 9 C 2.942973 3.625816 2.784631 3.553149 2.841914 10 H 3.625816 4.466264 3.292315 4.107861 2.982341 11 C 2.785662 3.293228 3.266295 4.126187 3.530299 12 H 3.554424 4.109023 4.126474 5.068767 4.224702 13 H 2.842982 2.983407 3.530274 4.224368 4.069318 14 C 2.785002 3.292616 2.197537 2.595059 2.509864 15 H 3.553531 4.108302 2.595210 2.748505 2.642574 16 H 2.843651 2.984077 2.511173 2.643926 3.171823 6 7 8 9 10 6 C 0.000000 7 H 1.074273 0.000000 8 H 1.072907 1.810933 0.000000 9 C 2.786032 3.554807 2.844719 0.000000 10 H 3.293530 4.109464 2.985142 1.075993 0.000000 11 C 2.199817 2.597781 2.513329 1.381239 2.113250 12 H 2.597630 2.751651 2.646659 2.132458 2.437388 13 H 2.512021 2.645306 3.173660 2.128579 3.058780 14 C 3.267020 4.127040 3.532007 1.381368 2.113307 15 H 4.126753 5.069246 4.225784 2.132375 2.437059 16 H 3.532032 4.226118 4.071751 2.128520 3.058626 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.072892 1.810832 0.000000 14 C 2.415962 3.382600 2.704045 0.000000 15 H 3.382470 4.258157 3.760079 1.074273 0.000000 16 H 2.704109 3.760039 2.550090 1.072907 1.810970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439571 -0.002107 -0.304802 2 1 0 1.803036 -0.002744 -1.317548 3 6 0 1.067232 -1.209372 0.253543 4 1 0 1.353527 -2.131051 -0.218135 5 1 0 0.891286 -1.276079 1.309805 6 6 0 1.072086 1.206585 0.253897 7 1 0 1.361720 2.127098 -0.218151 8 1 0 0.897791 1.274004 1.310403 9 6 0 -1.439571 0.002024 0.304802 10 1 0 -1.803036 0.002565 1.317548 11 6 0 -1.068316 1.209431 -0.253911 12 1 0 -1.355211 2.131026 0.217565 13 1 0 -0.892371 1.276100 -1.310176 14 6 0 -1.071001 -1.206529 -0.253529 15 1 0 -1.360036 -2.127127 0.218721 16 1 0 -0.896705 -1.273986 -1.310032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617869 3.6675952 2.3316157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7639640327 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.632307 -0.626951 -0.283958 -0.355652 Ang=-101.56 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=4724521. 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) = -231.615241371 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 0.000372327 -0.000007272 -0.000046745 2 1 -0.000002792 -0.000000622 -0.000014916 3 6 -0.006904182 -0.001477181 -0.009087018 4 1 0.000008863 -0.000001232 0.000053064 5 1 0.000062539 0.000023338 0.000098731 6 6 -0.006663603 -0.001672941 -0.008658750 7 1 -0.000018695 0.000007466 -0.000032587 8 1 -0.000043322 -0.000007927 -0.000064587 9 6 0.000075652 -0.000014451 -0.000280750 10 1 0.000015777 -0.000000036 0.000005327 11 6 0.006468828 0.001627019 0.008936726 12 1 0.000027426 0.000027766 -0.000003167 13 1 -0.000016087 -0.000007354 -0.000008919 14 6 0.006665799 0.001543919 0.009125521 15 1 -0.000019465 -0.000033872 -0.000015840 16 1 -0.000029065 -0.000006620 -0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009125521 RMS 0.003257380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011210530 RMS 0.001684297 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815121 -0.438079 1.144088 2 1 0 0.939610 -1.479636 1.383723 3 6 0 -0.326759 0.199767 1.588030 4 1 0 -0.942303 -0.260117 2.338729 5 1 0 -0.391785 1.269669 1.541360 6 6 0 1.621605 0.104642 0.162653 7 1 0 2.491719 -0.428264 -0.173464 8 1 0 1.665647 1.169380 0.038071 9 6 0 -0.815070 0.438077 -1.144125 10 1 0 -0.939481 1.479629 -1.383817 11 6 0 0.327362 -0.199499 -1.587091 12 1 0 0.943343 0.260526 -2.337345 13 1 0 0.392420 -1.269400 -1.540442 14 6 0 -1.622334 -0.104903 -0.163500 15 1 0 -2.492748 0.427855 0.172073 16 1 0 -1.666346 -1.169646 -0.038943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381239 2.113250 0.000000 4 H 2.132458 2.437388 1.074214 0.000000 5 H 2.128579 3.058780 1.072892 1.810832 0.000000 6 C 1.381368 2.113307 2.415962 3.382600 2.704045 7 H 2.132375 2.437059 3.382470 4.258157 3.760079 8 H 2.128520 3.058626 2.704109 3.760039 2.550090 9 C 2.942973 3.625816 2.785662 3.554424 2.842982 10 H 3.625816 4.466264 3.293228 4.109023 2.983407 11 C 2.784631 3.292315 3.266295 4.126474 3.530274 12 H 3.553149 4.107861 4.126187 5.068767 4.224368 13 H 2.841914 2.982341 3.530299 4.224702 4.069318 14 C 2.786032 3.293530 2.199817 2.597630 2.512021 15 H 3.554807 4.109464 2.597781 2.751651 2.645306 16 H 2.844719 2.985142 2.513329 2.646659 3.173660 6 7 8 9 10 6 C 0.000000 7 H 1.074273 0.000000 8 H 1.072907 1.810970 0.000000 9 C 2.785002 3.553531 2.843651 0.000000 10 H 3.292616 4.108302 2.984077 1.075993 0.000000 11 C 2.197537 2.595210 2.511173 1.381258 2.113216 12 H 2.595059 2.748505 2.643926 2.132443 2.437305 13 H 2.509864 2.642574 3.171823 2.128515 3.058701 14 C 3.267020 4.126753 3.532032 1.381350 2.113340 15 H 4.127040 5.069246 4.226118 2.132390 2.437142 16 H 3.532007 4.225784 4.071751 2.128585 3.058706 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.072892 1.810868 0.000000 14 C 2.415962 3.382578 2.703932 0.000000 15 H 3.382492 4.258157 3.759997 1.074273 0.000000 16 H 2.704223 3.760123 2.550091 1.072907 1.810933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439571 -0.002024 -0.304802 2 1 0 1.803036 -0.002565 -1.317548 3 6 0 1.068316 -1.209431 0.253911 4 1 0 1.355211 -2.131026 -0.217565 5 1 0 0.892371 -1.276100 1.310176 6 6 0 1.071001 1.206529 0.253529 7 1 0 1.360036 2.127127 -0.218721 8 1 0 0.896705 1.273986 1.310032 9 6 0 -1.439571 0.002107 0.304802 10 1 0 -1.803036 0.002744 1.317548 11 6 0 -1.067232 1.209372 -0.253543 12 1 0 -1.353527 2.131051 0.218135 13 1 0 -0.891286 1.276079 -1.309805 14 6 0 -1.072086 -1.206585 -0.253897 15 1 0 -1.361720 -2.127098 0.218151 16 1 0 -0.897791 -1.274004 -1.310403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617869 3.6675952 2.3316157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7639640327 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=4724521. 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) = -231.615241371 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 -0.000075649 0.000014448 0.000280749 2 1 -0.000015777 0.000000040 -0.000005328 3 6 -0.006468825 -0.001627021 -0.008936729 4 1 -0.000027428 -0.000027766 0.000003169 5 1 0.000016088 0.000007355 0.000008922 6 6 -0.006665803 -0.001543920 -0.009125512 7 1 0.000019468 0.000033872 0.000015840 8 1 0.000029064 0.000006621 0.000006086 9 6 -0.000372325 0.000007276 0.000046743 10 1 0.000002793 0.000000616 0.000014917 11 6 0.006904170 0.001477184 0.009087018 12 1 -0.000008861 0.000001231 -0.000053067 13 1 -0.000062535 -0.000023340 -0.000098729 14 6 0.006663607 0.001672944 0.008658746 15 1 0.000018693 -0.000007466 0.000032589 16 1 0.000043319 0.000007926 0.000064585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009125512 RMS 0.003257379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011210525 RMS 0.001684297 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00791 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04673 0.06020 0.06104 Eigenvalues --- 0.06213 0.06348 0.06739 0.07183 0.07292 Eigenvalues --- 0.07920 0.07991 0.07995 0.08308 0.08368 Eigenvalues --- 0.08961 0.09375 0.11170 0.13941 0.15174 Eigenvalues --- 0.15475 0.16911 0.22055 0.36483 0.36483 Eigenvalues --- 0.36695 0.36696 0.36703 0.36703 0.36865 Eigenvalues --- 0.36866 0.36867 0.36868 0.44551 0.48157 Eigenvalues --- 0.48860 0.48887 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62215 -0.60967 0.11287 0.11278 -0.11110 A19 R12 R2 R3 R11 1 -0.11102 0.09015 0.09013 -0.08974 -0.08971 RFO step: Lambda0=3.968065082D-07 Lambda=-6.93007701D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03287559 RMS(Int)= 0.00120152 Iteration 2 RMS(Cart)= 0.00159701 RMS(Int)= 0.00018829 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00013 0.00013 2.03346 R2 2.61018 0.00003 0.00000 0.00206 0.00206 2.61224 R3 2.61039 -0.00003 0.00000 0.00326 0.00326 2.61365 R4 2.02997 0.00003 0.00000 0.00062 0.00062 2.03059 R5 2.02747 0.00001 0.00000 0.00016 0.00016 2.02763 R6 4.15740 -0.01129 0.00000 -0.21006 -0.21006 3.94734 R7 2.03008 -0.00001 0.00000 0.00056 0.00056 2.03064 R8 2.02750 0.00000 0.00000 0.00019 0.00019 2.02769 R9 4.15740 -0.01129 0.00000 -0.20441 -0.20441 3.95299 R10 2.03333 0.00000 0.00000 0.00013 0.00013 2.03346 R11 2.61018 0.00003 0.00000 0.00334 0.00334 2.61352 R12 2.61039 -0.00003 0.00000 0.00198 0.00198 2.61237 R13 2.02997 0.00003 0.00000 0.00063 0.00063 2.03060 R14 2.02747 0.00001 0.00000 0.00021 0.00021 2.02768 R15 2.03008 -0.00001 0.00000 0.00055 0.00055 2.03063 R16 2.02750 0.00000 0.00000 0.00014 0.00014 2.02764 A1 2.06127 0.00001 0.00000 0.00277 0.00270 2.06397 A2 2.06126 0.00000 0.00000 0.00292 0.00285 2.06410 A3 2.12890 -0.00001 0.00000 -0.01489 -0.01547 2.11343 A4 2.09510 0.00000 0.00000 -0.00756 -0.00780 2.08730 A5 2.09044 0.00000 0.00000 -0.00568 -0.00625 2.08419 A6 1.73904 -0.00001 0.00000 0.01954 0.01976 1.75880 A7 2.00713 0.00000 0.00000 -0.00626 -0.00655 2.00058 A8 1.73086 0.00001 0.00000 0.00780 0.00775 1.73861 A9 1.63858 0.00001 0.00000 0.01599 0.01600 1.65459 A10 2.09474 0.00001 0.00000 -0.00717 -0.00741 2.08732 A11 2.09026 0.00001 0.00000 -0.00619 -0.00676 2.08351 A12 1.73863 0.00003 0.00000 0.01881 0.01902 1.75765 A13 2.00719 0.00000 0.00000 -0.00655 -0.00686 2.00034 A14 1.73100 -0.00002 0.00000 0.00859 0.00854 1.73953 A15 1.63997 -0.00005 0.00000 0.01672 0.01674 1.65671 A16 2.06127 0.00001 0.00000 0.00293 0.00286 2.06413 A17 2.06126 0.00000 0.00000 0.00276 0.00269 2.06394 A18 2.12890 -0.00001 0.00000 -0.01490 -0.01547 2.11343 A19 1.73904 -0.00001 0.00000 0.01860 0.01881 1.75785 A20 1.73086 0.00001 0.00000 0.00873 0.00867 1.73954 A21 1.63858 0.00001 0.00000 0.01734 0.01736 1.65594 A22 2.09510 0.00000 0.00000 -0.00729 -0.00755 2.08755 A23 2.09044 0.00000 0.00000 -0.00628 -0.00685 2.08359 A24 2.00713 0.00000 0.00000 -0.00651 -0.00683 2.00030 A25 1.73863 0.00003 0.00000 0.01975 0.01997 1.75860 A26 1.73100 -0.00002 0.00000 0.00767 0.00761 1.73861 A27 1.63997 -0.00005 0.00000 0.01538 0.01539 1.65536 A28 2.09474 0.00001 0.00000 -0.00743 -0.00767 2.08707 A29 2.09026 0.00001 0.00000 -0.00559 -0.00615 2.08411 A30 2.00719 0.00000 0.00000 -0.00630 -0.00657 2.00062 D1 0.25152 0.00000 0.00000 0.02656 0.02648 0.27800 D2 2.92688 -0.00002 0.00000 -0.02233 -0.02227 2.90461 D3 -1.60826 -0.00001 0.00000 0.00700 0.00701 -1.60124 D4 3.11981 -0.00002 0.00000 -0.01168 -0.01166 3.10815 D5 -0.48801 -0.00003 0.00000 -0.06056 -0.06041 -0.54842 D6 1.26003 -0.00003 0.00000 -0.03123 -0.03112 1.22890 D7 -0.25107 0.00000 0.00000 -0.02620 -0.02612 -0.27719 D8 -2.92532 -0.00004 0.00000 0.02356 0.02350 -2.90182 D9 1.60848 -0.00001 0.00000 -0.00604 -0.00605 1.60242 D10 -3.11936 0.00001 0.00000 0.01205 0.01204 -3.10731 D11 0.48958 -0.00003 0.00000 0.06181 0.06166 0.55124 D12 -1.25981 0.00001 0.00000 0.03221 0.03211 -1.22770 D13 -0.95991 0.00000 0.00000 -0.00428 -0.00415 -0.96406 D14 -3.10279 -0.00001 0.00000 -0.00471 -0.00468 -3.10747 D15 1.15358 0.00001 0.00000 -0.00275 -0.00261 1.15097 D16 -3.10325 0.00000 0.00000 -0.00456 -0.00452 -3.10777 D17 1.03705 -0.00001 0.00000 -0.00499 -0.00505 1.03200 D18 -0.98977 0.00001 0.00000 -0.00303 -0.00298 -0.99275 D19 1.15350 0.00000 0.00000 -0.00276 -0.00262 1.15088 D20 -0.98938 -0.00001 0.00000 -0.00319 -0.00315 -0.99253 D21 -3.01620 0.00000 0.00000 -0.00123 -0.00108 -3.01728 D22 0.95991 0.00000 0.00000 0.00247 0.00233 0.96224 D23 3.10325 0.00000 0.00000 0.00303 0.00298 3.10623 D24 -1.15350 0.00000 0.00000 0.00140 0.00126 -1.15224 D25 3.10279 0.00001 0.00000 0.00318 0.00314 3.10592 D26 -1.03705 0.00001 0.00000 0.00374 0.00378 -1.03327 D27 0.98938 0.00001 0.00000 0.00211 0.00207 0.99145 D28 -1.15358 -0.00001 0.00000 0.00138 0.00125 -1.15232 D29 0.98977 -0.00001 0.00000 0.00195 0.00190 0.99167 D30 3.01620 0.00000 0.00000 0.00031 0.00018 3.01638 D31 1.60826 0.00001 0.00000 -0.00594 -0.00595 1.60231 D32 -0.25152 0.00000 0.00000 -0.02608 -0.02600 -0.27752 D33 -2.92688 0.00002 0.00000 0.02425 0.02418 -2.90270 D34 -1.26003 0.00003 0.00000 0.03232 0.03222 -1.22781 D35 -3.11981 0.00002 0.00000 0.01217 0.01216 -3.10764 D36 0.48801 0.00003 0.00000 0.06250 0.06235 0.55036 D37 -1.60848 0.00001 0.00000 0.00712 0.00713 -1.60135 D38 0.25107 0.00000 0.00000 0.02668 0.02660 0.27767 D39 2.92532 0.00004 0.00000 -0.02164 -0.02159 2.90373 D40 1.25981 -0.00001 0.00000 -0.03112 -0.03101 1.22880 D41 3.11936 -0.00001 0.00000 -0.01155 -0.01154 3.10782 D42 -0.48958 0.00003 0.00000 -0.05987 -0.05972 -0.54930 Item Value Threshold Converged? Maximum Force 0.011289 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.088636 0.001800 NO RMS Displacement 0.034350 0.001200 NO Predicted change in Energy=-3.484856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798859 -0.440444 1.122978 2 1 0 0.925978 -1.480701 1.367140 3 6 0 -0.356145 0.193531 1.541190 4 1 0 -0.967086 -0.262137 2.298658 5 1 0 -0.411518 1.264516 1.506571 6 6 0 1.587328 0.098606 0.122646 7 1 0 2.463171 -0.430302 -0.205770 8 1 0 1.641158 1.164506 0.011705 9 6 0 -0.799582 0.440480 -1.122447 10 1 0 -0.927580 1.480781 -1.365964 11 6 0 0.355625 -0.193225 -1.542736 12 1 0 0.965736 0.262951 -2.300576 13 1 0 0.410191 -1.264338 -1.510014 14 6 0 -1.586034 -0.098949 -0.121667 15 1 0 -2.461806 0.429485 0.207674 16 1 0 -1.638296 -1.164761 -0.009389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076062 0.000000 3 C 1.382339 2.115936 0.000000 4 H 2.128985 2.436455 1.074541 0.000000 5 H 2.125804 3.056885 1.072974 1.807408 0.000000 6 C 1.383084 2.116686 2.407980 3.374935 2.696290 7 H 2.129697 2.437283 3.374846 4.250541 3.750781 8 H 2.126090 3.057091 2.696542 3.750786 2.541280 9 C 2.893609 3.586996 2.711565 3.496525 2.782331 10 H 3.586994 4.435753 3.230340 4.058173 2.926525 11 C 2.713595 3.232688 3.188541 4.063325 3.465803 12 H 3.499047 4.061286 4.063417 5.016419 4.170651 13 H 2.786128 2.931018 3.467348 4.172203 4.021205 14 C 2.711728 3.230478 2.088843 2.503537 2.426867 15 H 3.496640 4.058356 2.503547 2.661718 2.566728 16 H 2.783274 2.927483 2.427584 2.567554 3.115206 6 7 8 9 10 6 C 0.000000 7 H 1.074571 0.000000 8 H 1.073009 1.807322 0.000000 9 C 2.713756 3.499160 2.787064 0.000000 10 H 3.232820 4.061463 2.931964 1.076061 0.000000 11 C 2.091830 2.507077 2.431525 1.383015 2.116639 12 H 2.507068 2.666669 2.572088 2.129754 2.437469 13 H 2.430812 2.571264 3.119325 2.126068 3.057132 14 C 3.188877 4.063610 3.468266 1.382408 2.115983 15 H 4.063520 5.016530 4.172885 2.128927 2.436269 16 H 3.466725 4.171335 4.022530 2.125826 3.056845 11 12 13 14 15 11 C 0.000000 12 H 1.074548 0.000000 13 H 1.073000 1.807272 0.000000 14 C 2.407979 3.374929 2.696396 0.000000 15 H 3.374851 4.250541 3.750714 1.074563 0.000000 16 H 2.696434 3.750851 2.541277 1.072982 1.807458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417620 -0.002051 -0.289126 2 1 0 1.800789 -0.003048 -1.294655 3 6 0 1.010795 -1.204835 0.257377 4 1 0 1.312526 -2.126769 -0.204829 5 1 0 0.834774 -1.270962 1.313746 6 6 0 1.015208 1.203141 0.257225 7 1 0 1.319837 2.123765 -0.205759 8 1 0 0.842130 1.270308 1.314050 9 6 0 -1.417620 0.001140 0.289127 10 1 0 -1.800787 0.001045 1.294657 11 6 0 -1.012375 1.205303 -0.257223 12 1 0 -1.314945 2.126769 0.205386 13 1 0 -0.838337 1.271905 -1.313918 14 6 0 -1.013627 -1.202676 -0.257379 15 1 0 -1.317419 -2.123771 0.205200 16 1 0 -0.838568 -1.269372 -1.313882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955538 3.9015240 2.4278706 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 230.5981376537 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000003 0.006513 -0.000173 Ang= -0.75 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=4724521. 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) = -231.618533360 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.002251965 -0.001060462 0.001913518 2 1 -0.000049172 0.000102478 -0.000116566 3 6 -0.005487594 -0.000128727 -0.004154487 4 1 -0.000036483 0.000231133 0.000695993 5 1 0.000450086 0.000384764 0.001074373 6 6 -0.002727587 -0.000657992 -0.005784163 7 1 0.000614537 0.000153289 0.000134450 8 1 0.000737355 0.000324455 0.000508440 9 6 -0.001130750 0.001005649 -0.002733276 10 1 0.000092516 -0.000104533 0.000084754 11 6 0.004803641 0.000521769 0.004344313 12 1 0.000046118 -0.000166449 -0.000626827 13 1 -0.000318567 -0.000355678 -0.000884202 14 6 0.002315353 0.000317916 0.006395220 15 1 -0.000681380 -0.000214958 -0.000161595 16 1 -0.000880040 -0.000352656 -0.000689945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006395220 RMS 0.002059968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702030 RMS 0.000825875 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04979 0.00816 0.01448 0.01858 0.02388 Eigenvalues --- 0.02438 0.03562 0.04608 0.06029 0.06151 Eigenvalues --- 0.06266 0.06329 0.06899 0.07166 0.07305 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08450 Eigenvalues --- 0.09092 0.09406 0.11326 0.14188 0.14969 Eigenvalues --- 0.15310 0.16923 0.22067 0.36483 0.36483 Eigenvalues --- 0.36695 0.36697 0.36703 0.36705 0.36866 Eigenvalues --- 0.36866 0.36868 0.36869 0.44418 0.48010 Eigenvalues --- 0.48864 0.49007 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62172 0.61158 -0.11264 -0.11254 0.11055 A19 R12 R2 R3 R11 1 0.11045 -0.09039 -0.09036 0.08973 0.08970 RFO step: Lambda0=7.385859983D-09 Lambda=-1.61023931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989309 RMS(Int)= 0.00036924 Iteration 2 RMS(Cart)= 0.00026763 RMS(Int)= 0.00026381 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61224 0.00297 0.00000 0.01195 0.01195 2.62419 R3 2.61365 0.00215 0.00000 0.01073 0.01073 2.62438 R4 2.03059 0.00041 0.00000 0.00241 0.00241 2.03300 R5 2.02763 0.00033 0.00000 0.00167 0.00167 2.02930 R6 3.94734 -0.00345 0.00000 -0.14481 -0.14481 3.80253 R7 2.03064 0.00038 0.00000 0.00231 0.00231 2.03296 R8 2.02769 0.00031 0.00000 0.00165 0.00165 2.02935 R9 3.95299 -0.00370 0.00000 -0.14712 -0.14712 3.80587 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61352 0.00219 0.00000 0.01084 0.01084 2.62436 R12 2.61237 0.00293 0.00000 0.01184 0.01184 2.62421 R13 2.03060 0.00040 0.00000 0.00235 0.00235 2.03295 R14 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R15 2.03063 0.00040 0.00000 0.00237 0.00237 2.03300 R16 2.02764 0.00032 0.00000 0.00165 0.00165 2.02930 A1 2.06397 -0.00009 0.00000 -0.00129 -0.00138 2.06259 A2 2.06410 -0.00014 0.00000 -0.00186 -0.00194 2.06216 A3 2.11343 0.00016 0.00000 -0.00842 -0.00909 2.10434 A4 2.08730 0.00010 0.00000 -0.00641 -0.00682 2.08048 A5 2.08419 -0.00027 0.00000 -0.00927 -0.01010 2.07409 A6 1.75880 -0.00006 0.00000 0.01929 0.01941 1.77822 A7 2.00058 -0.00027 0.00000 -0.01289 -0.01347 1.98711 A8 1.73861 0.00027 0.00000 0.01284 0.01281 1.75142 A9 1.65459 0.00069 0.00000 0.02549 0.02556 1.68015 A10 2.08732 0.00003 0.00000 -0.00673 -0.00712 2.08020 A11 2.08351 -0.00018 0.00000 -0.00859 -0.00937 2.07414 A12 1.75765 0.00012 0.00000 0.01990 0.02003 1.77768 A13 2.00034 -0.00022 0.00000 -0.01238 -0.01291 1.98743 A14 1.73953 0.00019 0.00000 0.01221 0.01218 1.75171 A15 1.65671 0.00043 0.00000 0.02351 0.02356 1.68028 A16 2.06413 -0.00014 0.00000 -0.00186 -0.00194 2.06219 A17 2.06394 -0.00009 0.00000 -0.00130 -0.00138 2.06256 A18 2.11343 0.00016 0.00000 -0.00842 -0.00909 2.10434 A19 1.75785 0.00010 0.00000 0.01970 0.01983 1.77768 A20 1.73954 0.00021 0.00000 0.01227 0.01225 1.75178 A21 1.65594 0.00046 0.00000 0.02425 0.02430 1.68024 A22 2.08755 0.00002 0.00000 -0.00692 -0.00732 2.08023 A23 2.08359 -0.00019 0.00000 -0.00867 -0.00948 2.07411 A24 2.00030 -0.00022 0.00000 -0.01235 -0.01289 1.98741 A25 1.75860 -0.00004 0.00000 0.01949 0.01961 1.77821 A26 1.73861 0.00025 0.00000 0.01278 0.01275 1.75135 A27 1.65536 0.00066 0.00000 0.02474 0.02482 1.68018 A28 2.08707 0.00011 0.00000 -0.00621 -0.00662 2.08045 A29 2.08411 -0.00026 0.00000 -0.00918 -0.00999 2.07412 A30 2.00062 -0.00027 0.00000 -0.01293 -0.01349 1.98713 D1 0.27800 0.00047 0.00000 0.03317 0.03303 0.31103 D2 2.90461 -0.00056 0.00000 -0.03193 -0.03175 2.87286 D3 -1.60124 0.00014 0.00000 0.00738 0.00735 -1.59389 D4 3.10815 0.00021 0.00000 -0.00917 -0.00924 3.09890 D5 -0.54842 -0.00081 0.00000 -0.07427 -0.07402 -0.62245 D6 1.22890 -0.00011 0.00000 -0.03496 -0.03492 1.19399 D7 -0.27719 -0.00042 0.00000 -0.03318 -0.03304 -0.31023 D8 -2.90182 0.00043 0.00000 0.02963 0.02948 -2.87234 D9 1.60242 -0.00010 0.00000 -0.00789 -0.00786 1.59457 D10 -3.10731 -0.00018 0.00000 0.00906 0.00912 -3.09819 D11 0.55124 0.00067 0.00000 0.07188 0.07164 0.62288 D12 -1.22770 0.00015 0.00000 0.03436 0.03431 -1.19339 D13 -0.96406 0.00025 0.00000 0.00565 0.00575 -0.95830 D14 -3.10747 0.00006 0.00000 0.00168 0.00172 -3.10575 D15 1.15097 0.00015 0.00000 0.00704 0.00718 1.15814 D16 -3.10777 0.00007 0.00000 0.00193 0.00197 -3.10580 D17 1.03200 -0.00012 0.00000 -0.00204 -0.00206 1.02994 D18 -0.99275 -0.00003 0.00000 0.00332 0.00340 -0.98935 D19 1.15088 0.00014 0.00000 0.00709 0.00723 1.15811 D20 -0.99253 -0.00004 0.00000 0.00312 0.00319 -0.98934 D21 -3.01728 0.00004 0.00000 0.00848 0.00865 -3.00863 D22 0.96224 -0.00015 0.00000 -0.00460 -0.00469 0.95755 D23 3.10623 -0.00002 0.00000 -0.00148 -0.00151 3.10472 D24 -1.15224 -0.00011 0.00000 -0.00641 -0.00654 -1.15878 D25 3.10592 -0.00002 0.00000 -0.00123 -0.00126 3.10466 D26 -1.03327 0.00011 0.00000 0.00189 0.00192 -1.03135 D27 0.99145 0.00003 0.00000 -0.00304 -0.00311 0.98834 D28 -1.15232 -0.00011 0.00000 -0.00636 -0.00649 -1.15882 D29 0.99167 0.00002 0.00000 -0.00324 -0.00331 0.98836 D30 3.01638 -0.00007 0.00000 -0.00817 -0.00834 3.00804 D31 1.60231 -0.00009 0.00000 -0.00779 -0.00775 1.59456 D32 -0.27752 -0.00042 0.00000 -0.03296 -0.03281 -0.31033 D33 -2.90270 0.00047 0.00000 0.03046 0.03031 -2.87240 D34 -1.22781 0.00016 0.00000 0.03446 0.03441 -1.19339 D35 -3.10764 -0.00017 0.00000 0.00929 0.00935 -3.09829 D36 0.55036 0.00071 0.00000 0.07271 0.07247 0.62283 D37 -1.60135 0.00015 0.00000 0.00749 0.00746 -1.59389 D38 0.27767 0.00047 0.00000 0.03340 0.03326 0.31093 D39 2.90373 -0.00052 0.00000 -0.03109 -0.03092 2.87281 D40 1.22880 -0.00010 0.00000 -0.03486 -0.03481 1.19399 D41 3.10782 0.00022 0.00000 -0.00895 -0.00902 3.09881 D42 -0.54930 -0.00077 0.00000 -0.07343 -0.07319 -0.62249 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.060847 0.001800 NO RMS Displacement 0.019865 0.001200 NO Predicted change in Energy=-8.691318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792832 -0.438045 1.114226 2 1 0 0.922217 -1.477227 1.360479 3 6 0 -0.380649 0.188931 1.512007 4 1 0 -0.983017 -0.263279 2.280145 5 1 0 -0.423832 1.261870 1.501594 6 6 0 1.565841 0.093925 0.090447 7 1 0 2.449323 -0.431398 -0.227093 8 1 0 1.637578 1.161290 -0.003430 9 6 0 -0.793085 0.438057 -1.114041 10 1 0 -0.922412 1.477237 -1.360333 11 6 0 0.380226 -0.188794 -1.512828 12 1 0 0.982059 0.264048 -2.280982 13 1 0 0.423428 -1.261764 -1.502918 14 6 0 -1.565197 -0.094073 -0.089790 15 1 0 -2.448865 0.430653 0.228296 16 1 0 -1.636446 -1.161431 0.004220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.388663 2.120495 0.000000 4 H 2.131561 2.439134 1.075815 0.000000 5 H 2.126037 3.055227 1.073858 1.801363 0.000000 6 C 1.388762 2.120319 2.412195 3.379209 2.704483 7 H 2.131465 2.438483 3.379056 4.253877 3.756399 8 H 2.126175 3.055120 2.704675 3.756545 2.554334 9 C 2.871909 3.568448 2.669888 3.471087 2.767050 10 H 3.568447 4.419766 3.194305 4.035610 2.913004 11 C 2.670914 3.195263 3.141852 4.031207 3.440593 12 H 3.472201 4.036813 4.031053 4.994345 4.156930 13 H 2.768468 2.914491 3.441051 4.157719 4.014184 14 C 2.669882 3.194311 2.012213 2.446253 2.381974 15 H 3.471038 4.035596 2.446194 2.615404 2.532385 16 H 2.767091 2.913060 2.382001 2.532485 3.095957 6 7 8 9 10 6 C 0.000000 7 H 1.075796 0.000000 8 H 1.073884 1.801557 0.000000 9 C 2.670908 3.472152 2.768509 0.000000 10 H 3.195265 4.036795 2.914542 1.075770 0.000000 11 C 2.013977 2.448087 2.383683 1.388752 2.120326 12 H 2.448147 2.618199 2.534166 2.131470 2.438531 13 H 2.383656 2.534065 3.097388 2.126151 3.055117 14 C 3.141852 4.031006 3.441099 1.388673 2.120488 15 H 4.031161 4.994273 4.157709 2.131556 2.439086 16 H 3.440640 4.156918 4.014265 2.126060 3.055229 11 12 13 14 15 11 C 0.000000 12 H 1.075792 0.000000 13 H 1.073885 1.801541 0.000000 14 C 2.412195 3.379067 2.704638 0.000000 15 H 3.379199 4.253878 3.756520 1.075818 0.000000 16 H 2.704520 3.756423 2.554333 1.073857 1.801379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409235 -0.000056 -0.275720 2 1 0 1.803950 0.000023 -1.276460 3 6 0 0.972827 -1.205956 0.256951 4 1 0 1.292860 -2.127004 -0.197611 5 1 0 0.814116 -1.276864 1.316646 6 6 0 0.973575 1.206238 0.256927 7 1 0 1.293822 2.126873 -0.198277 8 1 0 0.815279 1.277470 1.316688 9 6 0 -1.409235 -0.000249 0.275720 10 1 0 -1.803948 -0.000259 1.276461 11 6 0 -0.973749 1.206102 -0.256916 12 1 0 -1.294181 2.126702 0.198218 13 1 0 -0.815429 1.277323 -1.316676 14 6 0 -0.972654 -1.206093 -0.256962 15 1 0 -1.292500 -2.127175 0.197669 16 1 0 -0.813967 -1.277010 -1.316659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925872 4.0583871 2.4802833 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 232.0623494078 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000013 0.004332 -0.000611 Ang= -0.50 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=4724635. 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) = -231.619284415 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 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 0.001094465 -0.000942959 0.001024344 2 1 -0.000057576 -0.000133517 -0.000022237 3 6 -0.000370262 0.000670934 -0.000230437 4 1 0.000415640 -0.000068528 0.000375853 5 1 0.000173881 0.000333528 0.000520036 6 6 -0.000174010 0.000528793 -0.000047305 7 1 0.000221181 -0.000048468 0.000454635 8 1 0.000410316 0.000279452 0.000221293 9 6 -0.000598020 0.000918984 -0.001387143 10 1 0.000014513 0.000135595 0.000053549 11 6 -0.000041331 -0.000529294 0.000202932 12 1 -0.000359210 0.000060691 -0.000348488 13 1 -0.000104639 -0.000294566 -0.000445890 14 6 0.000067185 -0.000645536 0.000453922 15 1 -0.000229606 0.000054027 -0.000517100 16 1 -0.000462528 -0.000319137 -0.000307963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387143 RMS 0.000473834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463385 RMS 0.000328141 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04947 0.00832 0.01441 0.01971 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06404 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09590 0.11507 0.14510 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36695 0.36697 0.36703 0.36705 0.36866 Eigenvalues --- 0.36866 0.36868 0.36872 0.44356 0.47937 Eigenvalues --- 0.48864 0.48999 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62032 -0.61568 0.11245 0.11233 -0.10943 A19 R12 R2 R3 R11 1 -0.10932 0.09064 0.09060 -0.08971 -0.08967 RFO step: Lambda0=2.500061092D-07 Lambda=-8.28212148D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493985 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62419 0.00066 0.00000 0.00070 0.00070 2.62489 R3 2.62438 0.00035 0.00000 0.00053 0.00053 2.62491 R4 2.03300 0.00006 0.00000 0.00009 0.00009 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80253 0.00146 0.00000 0.01767 0.01767 3.82020 R7 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02935 0.00029 0.00000 0.00072 0.00072 2.03006 R9 3.80587 0.00146 0.00000 0.01400 0.01400 3.81987 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62436 0.00036 0.00000 0.00055 0.00055 2.62491 R12 2.62421 0.00066 0.00000 0.00068 0.00068 2.62489 R13 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R14 2.02935 0.00029 0.00000 0.00072 0.00072 2.03006 R15 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R16 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 A1 2.06259 0.00013 0.00000 0.00030 0.00030 2.06288 A2 2.06216 0.00019 0.00000 0.00065 0.00064 2.06281 A3 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A4 2.08048 -0.00037 0.00000 -0.00346 -0.00346 2.07701 A5 2.07409 0.00006 0.00000 0.00076 0.00075 2.07484 A6 1.77822 0.00008 0.00000 0.00019 0.00019 1.77840 A7 1.98711 -0.00004 0.00000 -0.00070 -0.00071 1.98639 A8 1.75142 0.00030 0.00000 0.00314 0.00314 1.75456 A9 1.68015 0.00028 0.00000 0.00306 0.00306 1.68321 A10 2.08020 -0.00037 0.00000 -0.00325 -0.00326 2.07695 A11 2.07414 0.00009 0.00000 0.00083 0.00083 2.07496 A12 1.77768 0.00013 0.00000 0.00082 0.00082 1.77849 A13 1.98743 -0.00004 0.00000 -0.00091 -0.00091 1.98652 A14 1.75171 0.00027 0.00000 0.00263 0.00263 1.75434 A15 1.68028 0.00018 0.00000 0.00275 0.00275 1.68302 A16 2.06219 0.00019 0.00000 0.00063 0.00063 2.06281 A17 2.06256 0.00014 0.00000 0.00032 0.00032 2.06288 A18 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A19 1.77768 0.00013 0.00000 0.00082 0.00082 1.77850 A20 1.75178 0.00027 0.00000 0.00257 0.00257 1.75436 A21 1.68024 0.00018 0.00000 0.00277 0.00276 1.68301 A22 2.08023 -0.00037 0.00000 -0.00328 -0.00328 2.07695 A23 2.07411 0.00009 0.00000 0.00086 0.00085 2.07496 A24 1.98741 -0.00004 0.00000 -0.00089 -0.00090 1.98651 A25 1.77821 0.00008 0.00000 0.00018 0.00018 1.77840 A26 1.75135 0.00031 0.00000 0.00319 0.00320 1.75455 A27 1.68018 0.00028 0.00000 0.00305 0.00305 1.68322 A28 2.08045 -0.00037 0.00000 -0.00344 -0.00344 2.07701 A29 2.07412 0.00005 0.00000 0.00074 0.00073 2.07485 A30 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98640 D1 0.31103 0.00035 0.00000 0.00393 0.00392 0.31495 D2 2.87286 -0.00032 0.00000 -0.00263 -0.00263 2.87023 D3 -1.59389 0.00008 0.00000 0.00142 0.00142 -1.59247 D4 3.09890 0.00025 0.00000 0.00198 0.00198 3.10088 D5 -0.62245 -0.00042 0.00000 -0.00458 -0.00457 -0.62702 D6 1.19399 -0.00002 0.00000 -0.00053 -0.00053 1.19346 D7 -0.31023 -0.00032 0.00000 -0.00443 -0.00443 -0.31466 D8 -2.87234 0.00027 0.00000 0.00205 0.00205 -2.87030 D9 1.59457 -0.00005 0.00000 -0.00204 -0.00204 1.59253 D10 -3.09819 -0.00021 0.00000 -0.00242 -0.00242 -3.10061 D11 0.62288 0.00038 0.00000 0.00406 0.00406 0.62694 D12 -1.19339 0.00005 0.00000 -0.00003 -0.00003 -1.19342 D13 -0.95830 -0.00031 0.00000 -0.00105 -0.00105 -0.95936 D14 -3.10575 -0.00005 0.00000 0.00142 0.00142 -3.10433 D15 1.15814 -0.00015 0.00000 0.00072 0.00072 1.15886 D16 -3.10580 -0.00005 0.00000 0.00146 0.00146 -3.10434 D17 1.02994 0.00021 0.00000 0.00394 0.00394 1.03388 D18 -0.98935 0.00012 0.00000 0.00324 0.00324 -0.98612 D19 1.15811 -0.00015 0.00000 0.00075 0.00075 1.15886 D20 -0.98934 0.00012 0.00000 0.00322 0.00323 -0.98611 D21 -3.00863 0.00002 0.00000 0.00253 0.00252 -3.00611 D22 0.95755 0.00033 0.00000 0.00166 0.00167 0.95921 D23 3.10472 0.00008 0.00000 -0.00064 -0.00064 3.10408 D24 -1.15878 0.00014 0.00000 -0.00031 -0.00031 -1.15909 D25 3.10466 0.00008 0.00000 -0.00060 -0.00060 3.10407 D26 -1.03135 -0.00017 0.00000 -0.00290 -0.00290 -1.03425 D27 0.98834 -0.00011 0.00000 -0.00257 -0.00257 0.98577 D28 -1.15882 0.00014 0.00000 -0.00028 -0.00028 -1.15910 D29 0.98836 -0.00011 0.00000 -0.00258 -0.00258 0.98577 D30 3.00804 -0.00004 0.00000 -0.00226 -0.00225 3.00579 D31 1.59456 -0.00005 0.00000 -0.00204 -0.00204 1.59252 D32 -0.31033 -0.00032 0.00000 -0.00436 -0.00436 -0.31469 D33 -2.87240 0.00027 0.00000 0.00208 0.00208 -2.87032 D34 -1.19339 0.00005 0.00000 -0.00003 -0.00003 -1.19343 D35 -3.09829 -0.00021 0.00000 -0.00235 -0.00235 -3.10064 D36 0.62283 0.00038 0.00000 0.00409 0.00409 0.62692 D37 -1.59389 0.00008 0.00000 0.00142 0.00142 -1.59248 D38 0.31093 0.00035 0.00000 0.00400 0.00399 0.31492 D39 2.87281 -0.00032 0.00000 -0.00260 -0.00260 2.87021 D40 1.19399 -0.00002 0.00000 -0.00053 -0.00053 1.19346 D41 3.09881 0.00025 0.00000 0.00205 0.00205 3.10085 D42 -0.62249 -0.00042 0.00000 -0.00455 -0.00455 -0.62704 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.014501 0.001800 NO RMS Displacement 0.004940 0.001200 NO Predicted change in Energy=-4.131002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795985 -0.437862 1.118291 2 1 0 0.924790 -1.477451 1.363849 3 6 0 -0.377743 0.189774 1.515588 4 1 0 -0.976777 -0.263507 2.285763 5 1 0 -0.420184 1.263189 1.508458 6 6 0 1.567724 0.094826 0.093545 7 1 0 2.452091 -0.431043 -0.220807 8 1 0 1.641937 1.162520 0.001009 9 6 0 -0.796025 0.437864 -1.118261 10 1 0 -0.924816 1.477454 -1.363827 11 6 0 0.377775 -0.189687 -1.515516 12 1 0 0.976894 0.263832 -2.285475 13 1 0 0.420431 -1.263080 -1.508381 14 6 0 -1.567788 -0.094912 -0.093593 15 1 0 -2.452350 0.430724 0.220622 16 1 0 -1.641943 -1.162642 -0.001264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389032 2.121146 0.000000 4 H 2.129806 2.437118 1.075860 0.000000 5 H 2.127175 3.056302 1.074278 1.801333 0.000000 6 C 1.389043 2.121107 2.411651 3.377678 2.705333 7 H 2.129769 2.436955 3.377638 4.250658 3.756427 8 H 2.127246 3.056318 2.705419 3.756504 2.556341 9 C 2.881588 3.576382 2.678370 3.480226 2.778861 10 H 3.576381 4.426367 3.201318 4.043903 2.924138 11 C 2.678325 3.201298 3.146806 4.036085 3.448479 12 H 3.480046 4.043804 4.035915 4.999114 4.164669 13 H 2.778746 2.924046 3.448515 4.164957 4.023678 14 C 2.678376 3.201328 2.021563 2.457449 2.393325 15 H 3.480220 4.043907 2.457435 2.631365 2.545824 16 H 2.778885 2.924169 2.393339 2.545856 3.107509 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074263 1.801387 0.000000 9 C 2.678331 3.480040 2.778768 0.000000 10 H 3.201304 4.043805 2.924070 1.075935 0.000000 11 C 2.021387 2.457094 2.392993 1.389042 2.121111 12 H 2.457108 2.630952 2.545178 2.129770 2.436968 13 H 2.392981 2.545147 3.107068 2.127244 3.056323 14 C 3.146817 4.035913 3.448539 1.389033 2.121142 15 H 4.036084 4.999104 4.164966 2.129806 2.437105 16 H 3.448504 4.164679 4.023711 2.127176 3.056297 11 12 13 14 15 11 C 0.000000 12 H 1.075854 0.000000 13 H 1.074264 1.801385 0.000000 14 C 2.411651 3.377640 2.705412 0.000000 15 H 3.377676 4.250658 3.756501 1.075860 0.000000 16 H 2.705339 3.756429 2.556341 1.074276 1.801335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413856 -0.000076 -0.277306 2 1 0 1.806041 -0.000080 -1.279218 3 6 0 0.977591 -1.205867 0.256688 4 1 0 1.300458 -2.125419 -0.199004 5 1 0 0.823671 -1.278117 1.317424 6 6 0 0.977633 1.205785 0.256595 7 1 0 1.300367 2.125239 -0.199374 8 1 0 0.823609 1.278225 1.317288 9 6 0 -1.413856 0.000045 0.277307 10 1 0 -1.806039 0.000066 1.279220 11 6 0 -0.977525 1.205866 -0.256593 12 1 0 -1.300195 2.125351 0.199359 13 1 0 -0.823478 1.278286 -1.317285 14 6 0 -0.977700 -1.205785 -0.256690 15 1 0 -1.300630 -2.125307 0.199018 16 1 0 -0.823804 -1.278054 -1.317427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930326 4.0288948 2.4702831 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 231.7344131303 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000636 0.000058 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320419 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000208755 -0.000229556 -0.000273556 2 1 -0.000021414 0.000050315 -0.000024889 3 6 -0.000204816 0.000157611 0.000103217 4 1 -0.000046672 -0.000019125 0.000100948 5 1 -0.000031799 -0.000023636 -0.000077138 6 6 0.000149459 0.000126521 -0.000190912 7 1 0.000126486 -0.000012182 -0.000002521 8 1 -0.000049733 -0.000013628 -0.000030750 9 6 0.000209700 0.000229494 0.000272815 10 1 0.000015010 -0.000050050 0.000029499 11 6 0.000218699 -0.000146382 -0.000079410 12 1 0.000042043 0.000004805 -0.000119075 13 1 0.000014428 0.000016139 0.000055378 14 6 -0.000168657 -0.000137505 0.000170939 15 1 -0.000109713 0.000025969 0.000011861 16 1 0.000065734 0.000021207 0.000053593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273556 RMS 0.000123640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258830 RMS 0.000087759 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04951 0.00823 0.01452 0.01952 0.02400 Eigenvalues --- 0.02402 0.03558 0.04526 0.06035 0.06154 Eigenvalues --- 0.06171 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08358 0.08554 Eigenvalues --- 0.09252 0.10468 0.11522 0.14744 0.15105 Eigenvalues --- 0.15446 0.16975 0.22075 0.36483 0.36494 Eigenvalues --- 0.36695 0.36698 0.36703 0.36709 0.36866 Eigenvalues --- 0.36866 0.36868 0.36895 0.44388 0.47944 Eigenvalues --- 0.48862 0.48898 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62143 -0.61450 0.11355 0.11344 -0.10817 A19 R3 R11 R12 R2 1 -0.10806 -0.09091 -0.09087 0.08942 0.08938 RFO step: Lambda0=2.152440517D-10 Lambda=-4.07216705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083768 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82020 -0.00025 0.00000 -0.00160 -0.00160 3.81860 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 3.81987 -0.00023 0.00000 -0.00121 -0.00121 3.81866 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A5 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75456 0.00001 0.00000 0.00046 0.00046 1.75503 A9 1.68321 0.00001 0.00000 -0.00005 -0.00005 1.68315 A10 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A11 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77849 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A13 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.75434 0.00003 0.00000 0.00063 0.00063 1.75497 A15 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A16 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A20 1.75436 0.00003 0.00000 0.00061 0.00061 1.75497 A21 1.68301 0.00003 0.00000 0.00013 0.00013 1.68314 A22 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A23 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A24 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A25 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A26 1.75455 0.00001 0.00000 0.00048 0.00047 1.75502 A27 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A28 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A29 2.07485 -0.00002 0.00000 0.00018 0.00018 2.07502 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 0.31495 -0.00002 0.00000 0.00010 0.00010 0.31505 D2 2.87023 0.00003 0.00000 0.00060 0.00060 2.87083 D3 -1.59247 -0.00001 0.00000 0.00008 0.00008 -1.59239 D4 3.10088 0.00008 0.00000 0.00135 0.00135 3.10223 D5 -0.62702 0.00014 0.00000 0.00185 0.00185 -0.62518 D6 1.19346 0.00009 0.00000 0.00132 0.00132 1.19478 D7 -0.31466 0.00000 0.00000 -0.00036 -0.00036 -0.31502 D8 -2.87030 -0.00002 0.00000 -0.00063 -0.00063 -2.87093 D9 1.59253 0.00001 0.00000 -0.00019 -0.00019 1.59234 D10 -3.10061 -0.00009 0.00000 -0.00160 -0.00160 -3.10220 D11 0.62694 -0.00012 0.00000 -0.00187 -0.00187 0.62507 D12 -1.19342 -0.00009 0.00000 -0.00142 -0.00142 -1.19484 D13 -0.95936 0.00008 0.00000 0.00040 0.00040 -0.95895 D14 -3.10433 0.00004 0.00000 0.00048 0.00048 -3.10385 D15 1.15886 0.00004 0.00000 0.00035 0.00035 1.15922 D16 -3.10434 0.00004 0.00000 0.00049 0.00049 -3.10385 D17 1.03388 0.00000 0.00000 0.00057 0.00057 1.03445 D18 -0.98612 0.00000 0.00000 0.00044 0.00044 -0.98568 D19 1.15886 0.00004 0.00000 0.00036 0.00036 1.15922 D20 -0.98611 0.00000 0.00000 0.00044 0.00044 -0.98568 D21 -3.00611 0.00000 0.00000 0.00031 0.00031 -3.00580 D22 0.95921 -0.00008 0.00000 -0.00010 -0.00010 0.95911 D23 3.10408 -0.00004 0.00000 -0.00007 -0.00007 3.10401 D24 -1.15909 -0.00004 0.00000 0.00005 0.00005 -1.15904 D25 3.10407 -0.00004 0.00000 -0.00006 -0.00007 3.10400 D26 -1.03425 0.00000 0.00000 -0.00004 -0.00004 -1.03429 D27 0.98577 0.00001 0.00000 0.00008 0.00008 0.98585 D28 -1.15910 -0.00004 0.00000 0.00005 0.00005 -1.15904 D29 0.98577 0.00001 0.00000 0.00008 0.00008 0.98585 D30 3.00579 0.00001 0.00000 0.00020 0.00020 3.00599 D31 1.59252 0.00001 0.00000 -0.00018 -0.00018 1.59234 D32 -0.31469 0.00001 0.00000 -0.00034 -0.00034 -0.31503 D33 -2.87032 -0.00002 0.00000 -0.00062 -0.00062 -2.87094 D34 -1.19343 -0.00009 0.00000 -0.00142 -0.00142 -1.19484 D35 -3.10064 -0.00009 0.00000 -0.00157 -0.00157 -3.10221 D36 0.62692 -0.00012 0.00000 -0.00185 -0.00185 0.62507 D37 -1.59248 -0.00001 0.00000 0.00008 0.00008 -1.59239 D38 0.31492 -0.00002 0.00000 0.00013 0.00013 0.31505 D39 2.87021 0.00004 0.00000 0.00061 0.00061 2.87083 D40 1.19346 0.00009 0.00000 0.00133 0.00133 1.19478 D41 3.10085 0.00008 0.00000 0.00137 0.00137 3.10222 D42 -0.62704 0.00014 0.00000 0.00186 0.00186 -0.62518 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-2.036966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795186 -0.437819 1.117120 2 1 0 0.923809 -1.477428 1.362371 3 6 0 -0.378427 0.189917 1.515540 4 1 0 -0.977003 -0.263532 2.286171 5 1 0 -0.421147 1.263294 1.508311 6 6 0 1.567949 0.095084 0.092926 7 1 0 2.452829 -0.430626 -0.220753 8 1 0 1.641943 1.162765 0.000274 9 6 0 -0.795154 0.437818 -1.117143 10 1 0 -0.923699 1.477423 -1.362450 11 6 0 0.378412 -0.189991 -1.515535 12 1 0 0.977043 0.263378 -2.286168 13 1 0 0.421110 -1.263362 -1.508167 14 6 0 -1.567954 -0.095009 -0.092917 15 1 0 -2.452809 0.430777 0.220707 16 1 0 -1.642087 -1.162688 -0.000286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389302 2.121160 0.000000 4 H 2.130190 2.437219 1.076002 0.000000 5 H 2.127507 3.056430 1.074251 1.801455 0.000000 6 C 1.389288 2.121132 2.412717 3.378714 2.706387 7 H 2.130196 2.437206 3.378727 4.251627 3.757495 8 H 2.127489 3.056410 2.706355 3.757462 2.557464 9 C 2.878864 3.573653 2.676965 3.479585 2.777463 10 H 3.573652 4.423695 3.199659 4.043043 2.922273 11 C 2.676937 3.199577 3.147150 4.036772 3.448910 12 H 3.479529 4.042905 4.036792 5.000222 4.165674 13 H 2.777334 2.922074 3.448780 4.165499 4.023994 14 C 2.676965 3.199661 2.020716 2.457170 2.392506 15 H 3.479582 4.043043 2.457167 2.631770 2.545321 16 H 2.777469 2.922280 2.392511 2.545330 3.106759 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676937 3.479527 2.777339 0.000000 10 H 3.199577 4.042903 2.922079 1.075861 0.000000 11 C 2.020746 2.457147 2.392517 1.389287 2.121132 12 H 2.457150 2.631640 2.545350 2.130195 2.437208 13 H 2.392512 2.545342 3.106754 2.127489 3.056411 14 C 3.147151 4.036790 3.448785 1.389303 2.121160 15 H 4.036771 5.000219 4.165500 2.130191 2.437218 16 H 3.448915 4.165676 4.024001 2.127507 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801467 0.000000 14 C 2.412717 3.378728 2.706354 0.000000 15 H 3.378714 4.251627 3.757462 1.076002 0.000000 16 H 2.706388 3.757495 2.557464 1.074251 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412415 0.000014 -0.277577 2 1 0 1.804140 0.000062 -1.279590 3 6 0 0.977214 -1.206369 0.256652 4 1 0 1.300722 -2.125800 -0.199165 5 1 0 0.823173 -1.278791 1.317332 6 6 0 0.977216 1.206349 0.256727 7 1 0 1.300686 2.125827 -0.199020 8 1 0 0.823082 1.278673 1.317394 9 6 0 -1.412415 0.000022 0.277577 10 1 0 -1.804139 0.000070 1.279590 11 6 0 -0.977210 1.206353 -0.256726 12 1 0 -1.300678 2.125834 0.199017 13 1 0 -0.823071 1.278675 -1.317393 14 6 0 -0.977220 -1.206364 -0.256652 15 1 0 -1.300729 -2.125793 0.199168 16 1 0 -0.823185 -1.278788 -1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895947 4.0334801 2.4711698 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 231.7452533266 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000057 -0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322327 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000015018 -0.000019942 0.000014433 2 1 -0.000004608 0.000000150 -0.000002652 3 6 0.000013996 -0.000006326 -0.000059968 4 1 0.000022630 0.000001468 0.000005826 5 1 0.000016374 -0.000007547 -0.000021351 6 6 -0.000059558 -0.000006247 0.000006317 7 1 -0.000000092 0.000003368 0.000025754 8 1 -0.000022834 -0.000002402 0.000007826 9 6 -0.000009034 0.000019666 -0.000018804 10 1 0.000001260 0.000000007 0.000005068 11 6 -0.000023095 0.000009821 0.000054298 12 1 -0.000024576 -0.000002035 -0.000007385 13 1 -0.000014424 0.000004316 0.000018973 14 6 0.000062018 0.000003052 0.000004203 15 1 0.000001033 -0.000002744 -0.000023462 16 1 0.000025892 0.000005395 -0.000009076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062018 RMS 0.000021312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072034 RMS 0.000020444 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04951 0.00772 0.01171 0.02116 0.02402 Eigenvalues --- 0.02500 0.03557 0.04528 0.05171 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07318 Eigenvalues --- 0.07737 0.07992 0.08000 0.08348 0.08548 Eigenvalues --- 0.09248 0.10268 0.11517 0.14752 0.15111 Eigenvalues --- 0.16393 0.16975 0.22075 0.36483 0.36491 Eigenvalues --- 0.36695 0.36699 0.36703 0.36758 0.36866 Eigenvalues --- 0.36866 0.36868 0.36889 0.44378 0.47942 Eigenvalues --- 0.48865 0.49766 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62276 0.61355 -0.11191 -0.11178 0.11013 A19 R3 R11 R12 R2 1 0.11002 0.09099 0.09095 -0.08944 -0.08940 RFO step: Lambda0=1.626433210D-09 Lambda=-3.38039930D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040770 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00029 -0.00029 3.81831 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00049 -0.00049 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75503 0.00001 0.00000 0.00028 0.00028 1.75530 A9 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A12 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A20 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A21 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.75502 0.00001 0.00000 0.00028 0.00028 1.75531 A27 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A28 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A29 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 D1 0.31505 0.00001 0.00000 0.00036 0.00036 0.31541 D2 2.87083 0.00000 0.00000 0.00024 0.00024 2.87107 D3 -1.59239 -0.00001 0.00000 0.00007 0.00007 -1.59232 D4 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D5 -0.62518 0.00000 0.00000 0.00036 0.00036 -0.62482 D6 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19497 D7 -0.31502 -0.00001 0.00000 -0.00056 -0.00056 -0.31558 D8 -2.87093 0.00000 0.00000 -0.00034 -0.00034 -2.87127 D9 1.59234 0.00001 0.00000 -0.00022 -0.00022 1.59212 D10 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D11 0.62507 0.00000 0.00000 -0.00045 -0.00045 0.62462 D12 -1.19484 0.00001 0.00000 -0.00033 -0.00033 -1.19518 D13 -0.95895 -0.00003 0.00000 -0.00043 -0.00043 -0.95939 D14 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10426 D15 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15862 D16 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10426 D17 1.03445 0.00001 0.00000 -0.00039 -0.00039 1.03405 D18 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98625 D19 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15862 D20 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98625 D21 -3.00580 -0.00002 0.00000 -0.00076 -0.00076 -3.00656 D22 0.95911 0.00003 0.00000 0.00071 0.00071 0.95982 D23 3.10401 0.00001 0.00000 0.00074 0.00074 3.10474 D24 -1.15904 0.00002 0.00000 0.00091 0.00091 -1.15813 D25 3.10400 0.00001 0.00000 0.00074 0.00074 3.10474 D26 -1.03429 -0.00001 0.00000 0.00076 0.00076 -1.03353 D27 0.98585 0.00001 0.00000 0.00094 0.00094 0.98679 D28 -1.15904 0.00002 0.00000 0.00091 0.00091 -1.15813 D29 0.98585 0.00001 0.00000 0.00094 0.00094 0.98679 D30 3.00599 0.00002 0.00000 0.00112 0.00112 3.00710 D31 1.59234 0.00001 0.00000 -0.00022 -0.00022 1.59212 D32 -0.31503 -0.00001 0.00000 -0.00055 -0.00055 -0.31558 D33 -2.87094 0.00000 0.00000 -0.00033 -0.00033 -2.87127 D34 -1.19484 0.00001 0.00000 -0.00033 -0.00033 -1.19517 D35 -3.10221 -0.00001 0.00000 -0.00066 -0.00066 -3.10287 D36 0.62507 0.00000 0.00000 -0.00044 -0.00044 0.62463 D37 -1.59239 -0.00001 0.00000 0.00007 0.00007 -1.59232 D38 0.31505 0.00001 0.00000 0.00037 0.00037 0.31542 D39 2.87083 0.00000 0.00000 0.00025 0.00025 2.87107 D40 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19497 D41 3.10222 0.00001 0.00000 0.00049 0.00049 3.10271 D42 -0.62518 0.00000 0.00000 0.00036 0.00036 -0.62482 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.682121D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8468 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5555 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4376 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8902 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5523 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4368 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8444 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5525 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4365 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0082 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8902 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8468 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5553 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4379 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0064 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4866 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2373 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7446 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4561 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0495 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4922 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2342 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7432 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8141 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4595 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.944 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8373 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4182 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8374 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 59.2693 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.4751 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4182 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.4751 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -172.2195 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9531 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4083 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8463 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -59.2604 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.4849 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.4084 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.485 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 172.2303 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2341 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0499 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4926 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4596 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7435 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8137 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2373 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0509 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4863 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4561 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7443 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795186 -0.437819 1.117120 2 1 0 0.923809 -1.477428 1.362371 3 6 0 -0.378427 0.189917 1.515540 4 1 0 -0.977003 -0.263532 2.286171 5 1 0 -0.421147 1.263294 1.508311 6 6 0 1.567949 0.095084 0.092926 7 1 0 2.452829 -0.430626 -0.220753 8 1 0 1.641943 1.162765 0.000274 9 6 0 -0.795154 0.437818 -1.117143 10 1 0 -0.923699 1.477423 -1.362450 11 6 0 0.378412 -0.189991 -1.515535 12 1 0 0.977043 0.263378 -2.286168 13 1 0 0.421110 -1.263362 -1.508167 14 6 0 -1.567954 -0.095009 -0.092917 15 1 0 -2.452809 0.430777 0.220707 16 1 0 -1.642087 -1.162688 -0.000286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389302 2.121160 0.000000 4 H 2.130190 2.437219 1.076002 0.000000 5 H 2.127507 3.056430 1.074251 1.801455 0.000000 6 C 1.389288 2.121132 2.412717 3.378714 2.706387 7 H 2.130196 2.437206 3.378727 4.251627 3.757495 8 H 2.127489 3.056410 2.706355 3.757462 2.557464 9 C 2.878864 3.573653 2.676965 3.479585 2.777463 10 H 3.573652 4.423695 3.199659 4.043043 2.922273 11 C 2.676937 3.199577 3.147150 4.036772 3.448910 12 H 3.479529 4.042905 4.036792 5.000222 4.165674 13 H 2.777334 2.922074 3.448780 4.165499 4.023994 14 C 2.676965 3.199661 2.020716 2.457170 2.392506 15 H 3.479582 4.043043 2.457167 2.631770 2.545321 16 H 2.777469 2.922280 2.392511 2.545330 3.106759 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676937 3.479527 2.777339 0.000000 10 H 3.199577 4.042903 2.922079 1.075861 0.000000 11 C 2.020746 2.457147 2.392517 1.389287 2.121132 12 H 2.457150 2.631640 2.545350 2.130195 2.437208 13 H 2.392512 2.545342 3.106754 2.127489 3.056411 14 C 3.147151 4.036790 3.448785 1.389303 2.121160 15 H 4.036771 5.000219 4.165500 2.130191 2.437218 16 H 3.448915 4.165676 4.024001 2.127507 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801467 0.000000 14 C 2.412717 3.378728 2.706354 0.000000 15 H 3.378714 4.251627 3.757462 1.076002 0.000000 16 H 2.706388 3.757495 2.557464 1.074251 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412415 0.000014 -0.277577 2 1 0 1.804140 0.000062 -1.279590 3 6 0 0.977214 -1.206369 0.256652 4 1 0 1.300722 -2.125800 -0.199165 5 1 0 0.823173 -1.278791 1.317332 6 6 0 0.977216 1.206349 0.256727 7 1 0 1.300686 2.125827 -0.199020 8 1 0 0.823082 1.278673 1.317394 9 6 0 -1.412415 0.000022 0.277577 10 1 0 -1.804139 0.000070 1.279590 11 6 0 -0.977210 1.206353 -0.256726 12 1 0 -1.300678 2.125834 0.199017 13 1 0 -0.823071 1.278675 -1.317393 14 6 0 -0.977220 -1.206364 -0.256652 15 1 0 -1.300729 -2.125793 0.199168 16 1 0 -0.823185 -1.278788 -1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895947 4.0334801 2.4711698 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438471 -0.044487 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372920 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372944 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093361 -0.010549 -0.020980 -0.018448 15 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052702 0.000010 -0.055774 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055775 0.000218 0.093316 -0.010548 7 H 0.471778 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474370 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407693 0.438493 -0.044485 10 H -0.000016 0.000397 0.407693 0.468773 -0.042400 -0.002379 11 C -0.010548 -0.020978 0.438493 -0.042400 5.372944 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471777 13 H -0.000563 0.000957 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042395 -0.112722 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055772 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093361 -0.010549 -0.020979 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020980 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112722 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474370 0.000558 -0.000042 0.001850 14 C 0.000558 5.372920 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024086 16 H 0.001850 0.397061 -0.024086 0.474376 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.218421 8 H 0.223828 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433383 15 H 0.218415 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6966 YYYY= -308.3048 ZZZZ= -86.4890 XXXY= 0.0001 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452533266D+02 E-N=-1.001830505220D+03 KE= 2.312257321276D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|NK2413|19-Jan-2016| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,0.7951864602,-0.437819358,1.1 171201407|H,0.923809275,-1.477428016,1.3623705007|C,-0.3784272868,0.18 99172018,1.5155404013|H,-0.9770025969,-0.2635319084,2.2861710862|H,-0. 4211473348,1.2632940206,1.5083108884|C,1.5679491178,0.0950840374,0.092 9262691|H,2.4528287276,-0.4306263398,-0.2207527041|H,1.6419428133,1.16 27649254,0.0002741646|C,-0.7951543664,0.4378178974,-1.1171434475|H,-0. 9236991221,1.4774229933,-1.3624498492|C,0.3784124396,-0.1899910343,-1. 5155351389|H,0.9770428365,0.2633782697,-2.2861684982|H,0.4211095585,-1 .263361891,-1.5081669485|C,-1.5679540423,-0.0950093534,-0.0929173411|H ,-2.4528093424,0.4307769218,0.2207066567|H,-1.642087137,-1.1626883666, -0.0002861801||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD =9.852e-009|RMSF=2.131e-005|Dipole=0.0000404,-0.000002,-0.0000295|Quad rupole=0.0843011,1.8234188,-1.9077198,-0.5089288,-3.2332548,-0.6529978 |PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:22:53 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7951864602,-0.437819358,1.1171201407 H,0,0.923809275,-1.477428016,1.3623705007 C,0,-0.3784272868,0.1899172018,1.5155404013 H,0,-0.9770025969,-0.2635319084,2.2861710862 H,0,-0.4211473348,1.2632940206,1.5083108884 C,0,1.5679491178,0.0950840374,0.0929262691 H,0,2.4528287276,-0.4306263398,-0.2207527041 H,0,1.6419428133,1.1627649254,0.0002741646 C,0,-0.7951543664,0.4378178974,-1.1171434475 H,0,-0.9236991221,1.4774229933,-1.3624498492 C,0,0.3784124396,-0.1899910343,-1.5155351389 H,0,0.9770428365,0.2633782697,-2.2861684982 H,0,0.4211095585,-1.263361891,-1.5081669485 C,0,-1.5679540423,-0.0950093534,-0.0929173411 H,0,-2.4528093424,0.4307769218,0.2207066567 H,0,-1.642087137,-1.1626883666,-0.0002861801 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1777 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.529 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8468 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5555 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4376 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0082 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8902 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8444 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5523 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4368 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1791 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.529 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8444 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5525 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4365 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0082 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8902 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5553 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4379 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0064 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8901 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0512 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4866 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2373 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7446 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.82 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4561 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0495 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4922 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2342 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7432 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8141 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4595 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.944 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.8373 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.4182 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8374 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 59.2693 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.4751 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4182 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.4751 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -172.2195 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9531 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8464 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4083 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8463 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -59.2604 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.4849 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.4084 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.485 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 172.2303 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2341 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0499 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4926 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4596 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7435 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8137 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2373 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.0509 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.4863 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4561 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7443 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8203 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795186 -0.437819 1.117120 2 1 0 0.923809 -1.477428 1.362371 3 6 0 -0.378427 0.189917 1.515540 4 1 0 -0.977003 -0.263532 2.286171 5 1 0 -0.421147 1.263294 1.508311 6 6 0 1.567949 0.095084 0.092926 7 1 0 2.452829 -0.430626 -0.220753 8 1 0 1.641943 1.162765 0.000274 9 6 0 -0.795154 0.437818 -1.117143 10 1 0 -0.923699 1.477423 -1.362450 11 6 0 0.378412 -0.189991 -1.515535 12 1 0 0.977043 0.263378 -2.286168 13 1 0 0.421110 -1.263362 -1.508167 14 6 0 -1.567954 -0.095009 -0.092917 15 1 0 -2.452809 0.430777 0.220707 16 1 0 -1.642087 -1.162688 -0.000286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389302 2.121160 0.000000 4 H 2.130190 2.437219 1.076002 0.000000 5 H 2.127507 3.056430 1.074251 1.801455 0.000000 6 C 1.389288 2.121132 2.412717 3.378714 2.706387 7 H 2.130196 2.437206 3.378727 4.251627 3.757495 8 H 2.127489 3.056410 2.706355 3.757462 2.557464 9 C 2.878864 3.573653 2.676965 3.479585 2.777463 10 H 3.573652 4.423695 3.199659 4.043043 2.922273 11 C 2.676937 3.199577 3.147150 4.036772 3.448910 12 H 3.479529 4.042905 4.036792 5.000222 4.165674 13 H 2.777334 2.922074 3.448780 4.165499 4.023994 14 C 2.676965 3.199661 2.020716 2.457170 2.392506 15 H 3.479582 4.043043 2.457167 2.631770 2.545321 16 H 2.777469 2.922280 2.392511 2.545330 3.106759 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676937 3.479527 2.777339 0.000000 10 H 3.199577 4.042903 2.922079 1.075861 0.000000 11 C 2.020746 2.457147 2.392517 1.389287 2.121132 12 H 2.457150 2.631640 2.545350 2.130195 2.437208 13 H 2.392512 2.545342 3.106754 2.127489 3.056411 14 C 3.147151 4.036790 3.448785 1.389303 2.121160 15 H 4.036771 5.000219 4.165500 2.130191 2.437218 16 H 3.448915 4.165676 4.024001 2.127507 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801467 0.000000 14 C 2.412717 3.378728 2.706354 0.000000 15 H 3.378714 4.251627 3.757462 1.076002 0.000000 16 H 2.706388 3.757495 2.557464 1.074251 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412415 0.000014 -0.277577 2 1 0 1.804140 0.000062 -1.279590 3 6 0 0.977214 -1.206369 0.256652 4 1 0 1.300722 -2.125800 -0.199165 5 1 0 0.823173 -1.278791 1.317332 6 6 0 0.977216 1.206349 0.256727 7 1 0 1.300686 2.125827 -0.199020 8 1 0 0.823082 1.278673 1.317394 9 6 0 -1.412415 0.000022 0.277577 10 1 0 -1.804139 0.000070 1.279590 11 6 0 -0.977210 1.206353 -0.256726 12 1 0 -1.300678 2.125834 0.199017 13 1 0 -0.823071 1.278675 -1.317393 14 6 0 -0.977220 -1.206364 -0.256652 15 1 0 -1.300729 -2.125793 0.199168 16 1 0 -0.823185 -1.278788 -1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895947 4.0334801 2.4711698 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 231.7452533266 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\frozen_coordinate_partd_optimisationberny.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=4724635. 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) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 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=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.67D-12 7.86D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.25D-12 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.78D-14 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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= 1.45D+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=4700965. 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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438471 -0.044487 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372920 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372944 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093361 -0.010549 -0.020980 -0.018448 15 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052702 0.000010 -0.055774 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055775 0.000218 0.093316 -0.010548 7 H 0.471778 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474370 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407693 0.438493 -0.044485 10 H -0.000016 0.000397 0.407693 0.468773 -0.042400 -0.002379 11 C -0.010548 -0.020978 0.438493 -0.042400 5.372944 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471777 13 H -0.000563 0.000957 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042395 -0.112722 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055772 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093361 -0.010549 -0.020979 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020980 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112722 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474370 0.000558 -0.000042 0.001850 14 C 0.000558 5.372920 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024086 16 H 0.001850 0.397061 -0.024086 0.474376 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.218421 8 H 0.223828 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433383 15 H 0.218415 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084237 4 H 0.017986 5 H -0.009715 6 C 0.084223 7 H 0.018002 8 H -0.009709 9 C -0.212415 10 H 0.027392 11 C 0.084225 12 H 0.018002 13 H -0.009709 14 C 0.084236 15 H 0.017986 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092507 6 C 0.092516 9 C -0.185023 11 C 0.092517 14 C 0.092506 Electronic spatial extent (au): = 569.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6966 YYYY= -308.3048 ZZZZ= -86.4890 XXXY= 0.0001 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452533266D+02 E-N=-1.001830505249D+03 KE= 2.312257321308D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 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 --- -817.8859 -0.0005 -0.0003 -0.0003 2.2140 5.7034 Low frequencies --- 8.2617 209.6318 395.8860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0396690 2.5533883 0.4529734 Diagonal vibrational hyperpolarizability: 0.0000224 -0.0068599 -0.0000086 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 -- -817.8859 209.6318 395.8860 Red. masses -- 9.8847 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8312 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9667 Depolar (P) -- 0.2442 0.3208 0.3829 Depolar (U) -- 0.3926 0.4858 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1640 421.9365 496.9457 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2349 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9391 574.7040 876.1764 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5293 Raman Activ -- 0.0000 36.1805 0.0000 Depolar (P) -- 0.7500 0.7495 0.7356 Depolar (U) -- 0.8571 0.8568 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6052 905.2709 909.6206 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1263 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3395 0.7500 Depolar (U) -- 0.8390 0.5069 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 16 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0836 1087.1314 1097.1581 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5095 0.0000 38.4069 Raman Activ -- 0.0000 36.3213 0.0000 Depolar (P) -- 0.7078 0.1277 0.7500 Depolar (U) -- 0.8289 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3633 1135.2422 1137.1386 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3476 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.1564 Depolar (U) -- 0.8571 0.8569 0.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8651 1221.8321 1247.2786 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9701 12.5481 7.7201 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0281 1367.9135 1391.3981 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2124 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8411 Depolar (P) -- 0.7500 0.5257 0.2107 Depolar (U) -- 0.8571 0.6892 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9857 1414.2524 1575.2774 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1236 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1486 Depolar (U) -- 0.8571 0.8571 0.2588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9839 1677.7038 1679.4364 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4855 Raman Activ -- 18.3052 0.0000 0.0000 Depolar (P) -- 0.7500 0.1691 0.7500 Depolar (U) -- 0.8571 0.2893 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7080 1731.9567 3299.1169 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9776 Raman Activ -- 18.7659 3.3486 0.0265 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.26 6 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.31 -0.16 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.31 -0.16 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 34 35 36 A A A Frequencies -- 3299.6208 3303.9074 3305.9898 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0101 0.0011 42.1600 Raman Activ -- 48.6263 148.5629 0.0034 Depolar (P) -- 0.7500 0.2705 0.4225 Depolar (U) -- 0.8571 0.4258 0.5940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 1 0.11 -0.31 -0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.33 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.05 -0.01 -0.33 0.04 -0.01 -0.23 -0.06 0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 -0.11 0.33 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 13 1 0.05 0.01 -0.33 -0.04 -0.01 0.23 0.06 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.31 -0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.7663 3319.3611 3372.4050 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6183 0.0000 6.2179 Raman Activ -- 0.0000 320.6437 0.0020 Depolar (P) -- 0.7484 0.1409 0.5897 Depolar (U) -- 0.8561 0.2470 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0253 3378.4056 3382.9188 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3162 Raman Activ -- 124.7296 93.3475 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.10 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.29 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 -- 393.22453 447.44022 730.31858 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818692D-57 -57.086880 -131.447398 Total V=0 0.129400D+14 13.111933 30.191342 Vib (Bot) 0.218289D-69 -69.660967 -160.400305 Vib (Bot) 1 0.947593D+00 -0.023378 -0.053831 Vib (Bot) 2 0.451573D+00 -0.345272 -0.795018 Vib (Bot) 3 0.419171D+00 -0.377608 -0.869476 Vib (Bot) 4 0.415535D+00 -0.381393 -0.878189 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103759 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192335 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345021D+01 0.537845 1.238435 Vib (V=0) 1 0.157142D+01 0.196291 0.451977 Vib (V=0) 2 0.117373D+01 0.069570 0.160191 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015026 -0.000019943 0.000014426 2 1 -0.000004608 0.000000151 -0.000002652 3 6 0.000013984 -0.000006325 -0.000059974 4 1 0.000022631 0.000001469 0.000005827 5 1 0.000016375 -0.000007546 -0.000021350 6 6 -0.000059556 -0.000006249 0.000006329 7 1 -0.000000092 0.000003367 0.000025753 8 1 -0.000022835 -0.000002402 0.000007825 9 6 -0.000009024 0.000019666 -0.000018810 10 1 0.000001260 0.000000006 0.000005068 11 6 -0.000023106 0.000009823 0.000054292 12 1 -0.000024576 -0.000002035 -0.000007385 13 1 -0.000014423 0.000004316 0.000018975 14 6 0.000062021 0.000003051 0.000004216 15 1 0.000001032 -0.000002745 -0.000023463 16 1 0.000025891 0.000005394 -0.000009077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062021 RMS 0.000021312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072041 RMS 0.000020444 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 R3 1 -0.55170 0.55169 0.14749 0.14749 -0.14748 R11 D35 D10 D4 D41 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037180 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00054 -0.00054 3.81806 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R12 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A4 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A19 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A20 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A21 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A27 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A28 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D2 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D3 -1.59239 -0.00001 0.00000 0.00015 0.00015 -1.59224 D4 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D5 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D6 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D8 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D9 1.59234 0.00001 0.00000 -0.00009 -0.00009 1.59224 D10 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D11 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D12 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D13 -0.95895 -0.00003 0.00000 -0.00055 -0.00055 -0.95950 D14 -3.10385 -0.00001 0.00000 -0.00069 -0.00069 -3.10453 D15 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D16 -3.10385 -0.00001 0.00000 -0.00069 -0.00069 -3.10453 D17 1.03445 0.00001 0.00000 -0.00083 -0.00083 1.03362 D18 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D19 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D20 -0.98568 -0.00001 0.00000 -0.00097 -0.00097 -0.98664 D21 -3.00580 -0.00002 0.00000 -0.00110 -0.00110 -3.00690 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 3.10401 0.00001 0.00000 0.00053 0.00053 3.10453 D24 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D25 3.10400 0.00001 0.00000 0.00053 0.00053 3.10453 D26 -1.03429 -0.00001 0.00000 0.00067 0.00067 -1.03362 D27 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D28 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D29 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D30 3.00599 0.00002 0.00000 0.00091 0.00091 3.00690 D31 1.59234 0.00001 0.00000 -0.00009 -0.00009 1.59224 D32 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D33 -2.87094 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D34 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D35 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D36 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D37 -1.59239 -0.00001 0.00000 0.00015 0.00015 -1.59224 D38 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D39 2.87083 0.00000 0.00000 0.00021 0.00021 2.87103 D40 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D41 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D42 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.507844D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8468 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5555 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4376 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8902 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5523 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4368 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8444 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5525 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4365 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0082 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8902 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8468 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5553 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4379 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0064 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4866 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2373 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7446 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4561 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0495 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4922 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2342 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7432 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8141 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4595 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.944 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8373 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4182 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8374 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 59.2693 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.4751 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4182 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.4751 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -172.2195 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9531 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4083 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8463 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -59.2604 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.4849 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.4084 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.485 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 172.2303 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2341 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0499 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4926 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4596 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7435 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8137 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2373 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0509 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4863 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4561 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7443 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|NK2413|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.7951864602,-0.437819358,1.1171201407|H,0.92 3809275,-1.477428016,1.3623705007|C,-0.3784272868,0.1899172018,1.51554 04013|H,-0.9770025969,-0.2635319084,2.2861710862|H,-0.4211473348,1.263 2940206,1.5083108884|C,1.5679491178,0.0950840374,0.0929262691|H,2.4528 287276,-0.4306263398,-0.2207527041|H,1.6419428133,1.1627649254,0.00027 41646|C,-0.7951543664,0.4378178974,-1.1171434475|H,-0.9236991221,1.477 4229933,-1.3624498492|C,0.3784124396,-0.1899910343,-1.5155351389|H,0.9 770428365,0.2633782697,-2.2861684982|H,0.4211095585,-1.263361891,-1.50 81669485|C,-1.5679540423,-0.0950093534,-0.0929173411|H,-2.4528093424,0 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583,-0.00001637,0.00000755,0.00002135,0.00005956,0.00000625,-0.0000063 3,0.00000009,-0.00000337,-0.00002575,0.00002283,0.00000240,-0.00000782 ,0.00000902,-0.00001967,0.00001881,-0.00000126,0.,-0.00000507,0.000023 11,-0.00000982,-0.00005429,0.00002458,0.00000204,0.00000738,0.00001442 ,-0.00000432,-0.00001897,-0.00006202,-0.00000305,-0.00000422,-0.000001 03,0.00000274,0.00002346,-0.00002589,-0.00000539,0.00000908|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:23:01 2016.