Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6216. 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=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.59094 1.29024 1.43813 H -4.83422 1.19224 0.68801 H -6.58181 1.5859 1.16305 C -5.29438 1.03991 2.73657 H -6.0511 1.13791 3.48668 C -3.86827 0.61439 3.13247 H -3.27812 0.48043 2.25004 H -3.90889 -0.30554 3.67743 C -3.23307 1.70567 4.01407 H -3.19244 2.6256 3.4691 H -3.82321 1.83962 4.89649 C -1.80695 1.28015 4.40996 H -1.65806 0.42477 5.03531 C -0.74056 1.98906 3.96633 H 0.25031 1.6934 4.2414 H -0.88946 2.84444 3.34098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -5.3 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.3 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.7 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.7 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 54.7 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -65.3 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -65.3 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.7 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.7 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -5.3 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 54.7 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.3 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.590943 1.290244 1.438125 2 1 0 -4.834224 1.192240 0.688011 3 1 0 -6.581813 1.585900 1.163052 4 6 0 -5.294383 1.039908 2.736567 5 1 0 -6.051103 1.137911 3.486680 6 6 0 -3.868271 0.614386 3.132466 7 1 0 -3.278122 0.480430 2.250038 8 1 0 -3.908894 -0.305541 3.677428 9 6 0 -3.233066 1.705668 4.014065 10 1 0 -3.192443 2.625596 3.469104 11 1 0 -3.823215 1.839625 4.896494 12 6 0 -1.806954 1.280146 4.409965 13 1 0 -1.658058 0.424768 5.035311 14 6 0 -0.740560 1.989059 3.966329 15 1 0 0.250310 1.693403 4.241401 16 1 0 -0.889457 2.844438 3.340983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.581500 2.316906 3.649380 2.148263 3.106604 8 H 3.223399 3.469322 4.128454 2.148263 2.590173 9 C 3.516764 3.726922 4.399628 2.514809 2.922639 10 H 3.414797 3.533331 4.229263 2.732978 3.222647 11 H 3.922626 4.376365 4.648960 2.732978 2.728271 12 C 4.811497 4.798440 5.782318 3.875582 4.345743 13 H 5.399665 5.438387 6.370713 4.345743 4.712290 14 C 5.514198 5.304750 6.491620 4.811497 5.399665 15 H 6.491620 6.223361 7.494377 5.782318 6.370713 16 H 5.304749 5.032813 6.223361 4.798439 5.438387 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.922639 3.222647 2.728271 2.272510 3.106604 14 C 3.516764 3.414797 3.922626 2.509019 2.581500 15 H 4.399628 4.229263 4.648959 3.490808 3.649380 16 H 3.726922 3.533330 4.376364 2.691159 2.316906 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.590173 1.070000 0.000000 14 C 3.223398 1.355200 2.105120 0.000000 15 H 4.128454 2.105120 2.425200 1.070000 0.000000 16 H 3.469323 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435343 2.722512 0.695387 2 1 0 0.189701 2.509246 1.537252 3 1 0 -1.053108 3.596163 0.695387 4 6 0 -0.444560 1.886107 -0.370873 5 1 0 -1.069602 2.099374 -1.212740 6 6 0 0.444560 0.628702 -0.370873 7 1 0 1.062324 0.628702 0.502779 8 1 0 1.062325 0.628702 -1.244524 9 6 0 -0.444560 -0.628702 -0.370873 10 1 0 -1.062324 -0.628702 0.502779 11 1 0 -1.062325 -0.628702 -1.244524 12 6 0 0.444560 -1.886107 -0.370873 13 1 0 1.069602 -2.099374 -1.212740 14 6 0 0.435343 -2.722512 0.695387 15 1 0 1.053108 -3.596163 0.695387 16 1 0 -0.189701 -2.509246 1.537252 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1136326 1.4640707 1.4007581 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6643550888 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= 6.83D-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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -231.684504853 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17777 -11.17754 -11.16577 -11.16556 -11.16054 Alpha occ. eigenvalues -- -11.16054 -1.09394 -1.04162 -0.96959 -0.85886 Alpha occ. eigenvalues -- -0.76413 -0.75778 -0.65963 -0.63444 -0.59662 Alpha occ. eigenvalues -- -0.58638 -0.54755 -0.51620 -0.51278 -0.49284 Alpha occ. eigenvalues -- -0.45933 -0.36400 -0.34333 Alpha virt. eigenvalues -- 0.17743 0.18790 0.28243 0.29713 0.30374 Alpha virt. eigenvalues -- 0.30921 0.33466 0.36221 0.36900 0.37002 Alpha virt. eigenvalues -- 0.38782 0.38801 0.43727 0.49845 0.51512 Alpha virt. eigenvalues -- 0.58239 0.58274 0.86771 0.90463 0.94767 Alpha virt. eigenvalues -- 0.95963 0.97536 0.99190 0.99724 1.02570 Alpha virt. eigenvalues -- 1.08408 1.09920 1.10135 1.10215 1.12365 Alpha virt. eigenvalues -- 1.16897 1.19497 1.29601 1.31960 1.35345 Alpha virt. eigenvalues -- 1.37428 1.39201 1.39313 1.39986 1.41713 Alpha virt. eigenvalues -- 1.43891 1.46945 1.62254 1.65356 1.72409 Alpha virt. eigenvalues -- 1.75293 1.80158 1.99544 2.13616 2.23098 Alpha virt. eigenvalues -- 2.51187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213403 0.399640 0.393550 0.534903 -0.038673 -0.084882 2 H 0.399640 0.461975 -0.018870 -0.053589 0.001987 -0.001938 3 H 0.393550 -0.018870 0.465441 -0.051467 -0.001259 0.002689 4 C 0.534903 -0.053589 -0.051467 5.287298 0.396927 0.280504 5 H -0.038673 0.001987 -0.001259 0.396927 0.447176 -0.031620 6 C -0.084882 -0.001938 0.002689 0.280504 -0.031620 5.464672 7 H 0.000944 0.002079 0.000093 -0.044540 0.001641 0.391086 8 H 0.001237 0.000081 -0.000061 -0.045863 -0.000191 0.384893 9 C 0.001199 0.000100 -0.000077 -0.087804 0.000037 0.224612 10 H 0.001120 0.000071 -0.000010 0.000459 0.000194 -0.044379 11 H 0.000151 0.000001 0.000001 -0.000023 0.001065 -0.049470 12 C -0.000056 -0.000005 0.000001 0.005034 -0.000047 -0.087804 13 H 0.000000 0.000000 0.000000 -0.000047 0.000001 0.000037 14 C 0.000000 -0.000001 0.000000 -0.000056 0.000000 0.001199 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000077 16 H -0.000001 0.000000 0.000000 -0.000005 0.000000 0.000100 7 8 9 10 11 12 1 C 0.000944 0.001237 0.001199 0.001120 0.000151 -0.000056 2 H 0.002079 0.000081 0.000100 0.000071 0.000001 -0.000005 3 H 0.000093 -0.000061 -0.000077 -0.000010 0.000001 0.000001 4 C -0.044540 -0.045863 -0.087804 0.000459 -0.000023 0.005034 5 H 0.001641 -0.000191 0.000037 0.000194 0.001065 -0.000047 6 C 0.391086 0.384893 0.224612 -0.044379 -0.049470 -0.087804 7 H 0.479482 -0.021457 -0.044379 -0.000917 0.003184 0.000459 8 H -0.021457 0.505759 -0.049470 0.003184 -0.001041 -0.000023 9 C -0.044379 -0.049470 5.464672 0.391086 0.384893 0.280504 10 H -0.000917 0.003184 0.391086 0.479482 -0.021457 -0.044540 11 H 0.003184 -0.001041 0.384893 -0.021457 0.505759 -0.045863 12 C 0.000459 -0.000023 0.280504 -0.044540 -0.045863 5.287298 13 H 0.000194 0.001065 -0.031620 0.001641 -0.000191 0.396927 14 C 0.001120 0.000151 -0.084882 0.000944 0.001237 0.534903 15 H -0.000010 0.000001 0.002689 0.000093 -0.000061 -0.051467 16 H 0.000071 0.000001 -0.001938 0.002079 0.000081 -0.053589 13 14 15 16 1 C 0.000000 0.000000 0.000000 -0.000001 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000047 -0.000056 0.000001 -0.000005 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.000037 0.001199 -0.000077 0.000100 7 H 0.000194 0.001120 -0.000010 0.000071 8 H 0.001065 0.000151 0.000001 0.000001 9 C -0.031620 -0.084882 0.002689 -0.001938 10 H 0.001641 0.000944 0.000093 0.002079 11 H -0.000191 0.001237 -0.000061 0.000081 12 C 0.396927 0.534903 -0.051467 -0.053589 13 H 0.447176 -0.038673 -0.001259 0.001987 14 C -0.038673 5.213403 0.393550 0.399640 15 H -0.001259 0.393550 0.465441 -0.018870 16 H 0.001987 0.399640 -0.018870 0.461975 Mulliken charges: 1 1 C -0.422535 2 H 0.208468 3 H 0.209970 4 C -0.221730 5 H 0.222762 6 C -0.449622 7 H 0.230952 8 H 0.221735 9 C -0.449622 10 H 0.230952 11 H 0.221735 12 C -0.221730 13 H 0.222762 14 C -0.422535 15 H 0.209970 16 H 0.208468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004096 4 C 0.001031 6 C 0.003065 9 C 0.003065 12 C 0.001031 14 C -0.004096 Electronic spatial extent (au): = 882.4014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2792 Tot= 0.2792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8937 YY= -40.3604 ZZ= -37.0197 XY= -2.2253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8024 YY= -1.2691 ZZ= 2.0716 XY= -2.2253 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5720 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4556 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8161 XYZ= 4.2745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.3432 YYYY= -973.1026 ZZZZ= -133.1525 XXXY= 74.2985 XXXZ= 0.0000 YYYX= 24.9084 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -177.4887 XXZZ= -40.0458 YYZZ= -177.9697 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4863 N-N= 2.126643550888D+02 E-N=-9.634013753561D+02 KE= 2.311171271877D+02 Symmetry A KE= 1.168719826291D+02 Symmetry B KE= 1.142451445586D+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 0.004856553 -0.007544764 0.053395851 2 1 -0.001945674 0.000560975 -0.004695660 3 1 -0.000343755 0.001503318 -0.005616888 4 6 0.010056228 -0.000852126 -0.056249483 5 1 0.000713499 -0.000526903 0.005141182 6 6 -0.028837539 0.017933747 0.004607277 7 1 0.004432546 -0.002433811 -0.006704481 8 1 0.001266282 -0.010332319 0.004859094 9 6 0.024428264 -0.023427903 0.005370585 10 1 -0.000113335 0.007815743 -0.003069572 11 1 -0.007157763 0.002991268 0.008472889 12 6 0.025464334 0.045112359 -0.024130913 13 1 -0.003730953 -0.003232981 0.001687093 14 6 -0.037534218 -0.033173089 0.020551280 15 1 0.004055261 0.003121386 -0.002781973 16 1 0.004390270 0.002485103 -0.000836279 ------------------------------------------------------------------- Cartesian Forces: Max 0.056249483 RMS 0.017867244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042853028 RMS 0.008991285 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.40717333D-02 EMin= 2.36823591D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04968438 RMS(Int)= 0.00151604 Iteration 2 RMS(Cart)= 0.00210176 RMS(Int)= 0.00012057 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00012056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012056 ClnCor: largest displacement from symmetrization is 1.56D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00186 0.00000 0.00483 0.00483 2.02683 R2 2.02201 0.00218 0.00000 0.00564 0.00564 2.02764 R3 2.56096 -0.04285 0.00000 -0.07744 -0.07744 2.48352 R4 2.02201 0.00305 0.00000 0.00790 0.00790 2.02990 R5 2.91018 -0.01218 0.00000 -0.04071 -0.04071 2.86947 R6 2.02201 0.00828 0.00000 0.02143 0.02143 2.04343 R7 2.02201 0.01131 0.00000 0.02927 0.02927 2.05128 R8 2.91018 0.00825 0.00000 0.02758 0.02758 2.93776 R9 2.02201 0.00828 0.00000 0.02143 0.02143 2.04343 R10 2.02201 0.01131 0.00000 0.02927 0.02927 2.05128 R11 2.91018 -0.01218 0.00000 -0.04071 -0.04071 2.86947 R12 2.02201 0.00305 0.00000 0.00790 0.00790 2.02990 R13 2.56096 -0.04285 0.00000 -0.07744 -0.07744 2.48352 R14 2.02201 0.00218 0.00000 0.00564 0.00564 2.02764 R15 2.02201 0.00186 0.00000 0.00483 0.00483 2.02683 A1 2.09440 -0.00680 0.00000 -0.03908 -0.03909 2.05531 A2 2.09440 0.00276 0.00000 0.01586 0.01586 2.11025 A3 2.09440 0.00404 0.00000 0.02323 0.02323 2.11762 A4 2.09440 -0.00310 0.00000 -0.00694 -0.00706 2.08734 A5 2.09440 0.01472 0.00000 0.06289 0.06279 2.15718 A6 2.09440 -0.01163 0.00000 -0.05595 -0.05605 2.03834 A7 1.91063 -0.00245 0.00000 -0.00933 -0.00941 1.90122 A8 1.91063 -0.00139 0.00000 0.00111 0.00097 1.91161 A9 1.91063 0.00737 0.00000 0.03686 0.03673 1.94736 A10 1.91063 0.00002 0.00000 -0.01750 -0.01760 1.89303 A11 1.91063 -0.00144 0.00000 -0.00435 -0.00440 1.90623 A12 1.91063 -0.00211 0.00000 -0.00678 -0.00702 1.90362 A13 1.91063 -0.00144 0.00000 -0.00435 -0.00440 1.90623 A14 1.91063 -0.00211 0.00000 -0.00678 -0.00702 1.90362 A15 1.91063 0.00737 0.00000 0.03686 0.03673 1.94736 A16 1.91063 0.00002 0.00000 -0.01750 -0.01760 1.89303 A17 1.91063 -0.00245 0.00000 -0.00933 -0.00941 1.90122 A18 1.91063 -0.00139 0.00000 0.00111 0.00097 1.91161 A19 2.09440 -0.01163 0.00000 -0.05595 -0.05605 2.03834 A20 2.09440 0.01472 0.00000 0.06289 0.06279 2.15718 A21 2.09440 -0.00310 0.00000 -0.00694 -0.00706 2.08734 A22 2.09440 0.00404 0.00000 0.02323 0.02323 2.11762 A23 2.09440 0.00276 0.00000 0.01586 0.01586 2.11025 A24 2.09440 -0.00680 0.00000 -0.03908 -0.03909 2.05531 D1 -3.14159 0.00011 0.00000 -0.00221 -0.00243 3.13917 D2 0.00000 0.00085 0.00000 0.02574 0.02596 0.02596 D3 0.00000 0.00019 0.00000 -0.00029 -0.00051 -0.00051 D4 -3.14159 0.00093 0.00000 0.02766 0.02788 -3.11371 D5 -0.09250 -0.00163 0.00000 -0.03097 -0.03080 -0.12330 D6 -2.18690 0.00070 0.00000 -0.00451 -0.00430 -2.19119 D7 2.00189 -0.00038 0.00000 -0.01945 -0.01938 1.98251 D8 3.04909 -0.00090 0.00000 -0.00302 -0.00315 3.04594 D9 0.95470 0.00143 0.00000 0.02344 0.02335 0.97805 D10 -1.13970 0.00035 0.00000 0.00850 0.00827 -1.13143 D11 -1.04720 0.00115 0.00000 0.01158 0.01156 -1.03564 D12 1.04720 -0.00100 0.00000 -0.01667 -0.01667 1.03053 D13 3.14159 0.00052 0.00000 0.00310 0.00307 -3.13852 D14 1.04720 0.00179 0.00000 0.02005 0.02005 1.06725 D15 3.14159 -0.00037 0.00000 -0.00820 -0.00818 3.13341 D16 -1.04720 0.00115 0.00000 0.01158 0.01156 -1.03564 D17 3.14159 -0.00037 0.00000 -0.00820 -0.00818 3.13341 D18 -1.04720 -0.00252 0.00000 -0.03644 -0.03641 -1.08361 D19 1.04720 -0.00100 0.00000 -0.01667 -0.01667 1.03053 D20 -1.13970 0.00035 0.00000 0.00850 0.00827 -1.13143 D21 2.00189 -0.00038 0.00000 -0.01945 -0.01938 1.98251 D22 3.04909 -0.00090 0.00000 -0.00302 -0.00315 3.04594 D23 -0.09250 -0.00163 0.00000 -0.03097 -0.03080 -0.12330 D24 0.95470 0.00143 0.00000 0.02344 0.02335 0.97805 D25 -2.18690 0.00070 0.00000 -0.00451 -0.00430 -2.19119 D26 -3.14159 0.00093 0.00000 0.02766 0.02788 -3.11371 D27 0.00000 0.00085 0.00000 0.02574 0.02596 0.02596 D28 0.00000 0.00019 0.00000 -0.00029 -0.00051 -0.00051 D29 -3.14159 0.00011 0.00000 -0.00221 -0.00243 3.13917 Item Value Threshold Converged? Maximum Force 0.042853 0.000450 NO RMS Force 0.008991 0.000300 NO Maximum Displacement 0.159257 0.001800 NO RMS Displacement 0.049727 0.001200 NO Predicted change in Energy=-7.396410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.628900 1.274545 1.456738 2 1 0 -4.918499 1.200165 0.656633 3 1 0 -6.630370 1.570303 1.210006 4 6 0 -5.279302 1.013284 2.696375 5 1 0 -6.007418 1.096654 3.481714 6 6 0 -3.870188 0.625074 3.107961 7 1 0 -3.271286 0.483927 2.218756 8 1 0 -3.897358 -0.311321 3.656336 9 6 0 -3.213725 1.716692 3.999139 10 1 0 -3.177911 2.648724 3.452031 11 1 0 -3.821181 1.862314 4.886878 12 6 0 -1.803046 1.330432 4.407185 13 1 0 -1.700826 0.467167 5.038204 14 6 0 -0.728573 1.972398 4.006483 15 1 0 0.253452 1.652411 4.297218 16 1 0 -0.806066 2.835411 3.374364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072554 0.000000 3 H 1.072983 1.836771 0.000000 4 C 1.314220 2.079820 2.084454 0.000000 5 H 2.067715 3.029446 2.402721 1.074179 0.000000 6 C 2.498283 2.727398 3.480560 1.518457 2.220322 7 H 2.600786 2.380448 3.671680 2.130837 3.075210 8 H 3.217365 3.510775 4.122426 2.141465 2.542683 9 C 3.534454 3.787533 4.412953 2.541375 2.908075 10 H 3.446289 3.597529 4.255483 2.767946 3.227369 11 H 3.921629 4.420127 4.636399 2.765008 2.709309 12 C 4.831710 4.877464 5.795045 3.887391 4.311368 13 H 5.376664 5.485332 6.338171 4.311368 4.622299 14 C 5.567890 5.419716 6.543178 4.831710 5.376664 15 H 6.543178 6.340935 7.544841 5.795045 6.338171 16 H 5.419716 5.193476 6.340935 4.877464 5.485332 6 7 8 9 10 6 C 0.000000 7 H 1.081338 0.000000 8 H 1.085490 1.758131 0.000000 9 C 1.554597 2.166285 2.167419 0.000000 10 H 2.166285 2.493197 3.053066 1.081338 0.000000 11 H 2.167419 3.053066 2.498944 1.085490 1.758131 12 C 2.541375 2.767946 2.765008 1.518457 2.130837 13 H 2.908075 3.227369 2.709309 2.220322 3.075210 14 C 3.534454 3.446289 3.921629 2.498283 2.600786 15 H 4.412953 4.255483 4.636399 3.480560 3.671680 16 H 3.787533 3.597529 4.420127 2.727398 2.380448 11 12 13 14 15 11 H 0.000000 12 C 2.141465 0.000000 13 H 2.542683 1.074179 0.000000 14 C 3.217365 1.314220 2.067715 0.000000 15 H 4.122426 2.084454 2.402721 1.072983 0.000000 16 H 3.510775 2.079820 3.029446 1.072554 1.836771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314599 2.766113 0.656272 2 1 0 0.275370 2.582096 1.532883 3 1 0 -0.903529 3.662621 0.629340 4 6 0 -0.314599 1.918067 -0.347716 5 1 0 -0.915148 2.122243 -1.214615 6 6 0 0.470794 0.618503 -0.349883 7 1 0 1.099659 0.587162 0.529230 8 1 0 1.106563 0.580258 -1.228874 9 6 0 -0.470794 -0.618503 -0.349883 10 1 0 -1.099659 -0.587162 0.529230 11 1 0 -1.106563 -0.580258 -1.228874 12 6 0 0.314599 -1.918067 -0.347716 13 1 0 0.915148 -2.122243 -1.214615 14 6 0 0.314599 -2.766113 0.656272 15 1 0 0.903529 -3.662621 0.629340 16 1 0 -0.275370 -2.582096 1.532883 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7783398 1.4418715 1.3877368 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3239551989 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= 6.62D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.000000 0.000000 0.025014 Ang= 2.87 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 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) = -231.692051836 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 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 -0.001213286 0.000319066 0.001120614 2 1 -0.001105865 0.000728779 -0.002846303 3 1 0.000366133 -0.000238425 -0.002315354 4 6 0.006118825 -0.000221776 0.002034461 5 1 0.000018850 -0.000416228 0.002500823 6 6 -0.006266441 0.002945050 0.000764411 7 1 0.002409918 -0.001109836 0.000150406 8 1 0.001101381 -0.000637515 -0.000023465 9 6 0.005138767 -0.004350183 0.001787431 10 1 -0.002230949 0.001332839 -0.000555399 11 1 -0.001007523 0.000754466 -0.000188929 12 6 -0.005795986 0.000624048 -0.002765022 13 1 -0.001624114 -0.001584003 0.001131770 14 6 0.000339735 -0.001407550 0.000856167 15 1 0.001017472 0.001962459 -0.000815640 16 1 0.002733083 0.001298809 -0.000835971 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266441 RMS 0.002268451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004492144 RMS 0.001712226 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.55D-03 DEPred=-7.40D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7760D-01 Trust test= 1.02D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01263 Eigenvalues --- 0.02681 0.02681 0.02681 0.02697 0.04098 Eigenvalues --- 0.04108 0.05301 0.05351 0.09011 0.09015 Eigenvalues --- 0.12630 0.12641 0.14535 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16022 0.20746 0.21991 Eigenvalues --- 0.22001 0.22636 0.27677 0.28519 0.28821 Eigenvalues --- 0.36708 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37432 Eigenvalues --- 0.53930 0.62014 RFO step: Lambda=-1.07884535D-03 EMin= 2.36750555D-03 Quartic linear search produced a step of 0.04987. Iteration 1 RMS(Cart)= 0.05315589 RMS(Int)= 0.00087697 Iteration 2 RMS(Cart)= 0.00130540 RMS(Int)= 0.00005067 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00005067 ClnCor: largest displacement from symmetrization is 2.59D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02683 0.00134 0.00024 0.00387 0.00411 2.03095 R2 2.02764 0.00012 0.00028 0.00047 0.00076 2.02840 R3 2.48352 0.00449 -0.00386 0.00692 0.00306 2.48657 R4 2.02990 0.00178 0.00039 0.00519 0.00558 2.03548 R5 2.86947 -0.00397 -0.00203 -0.01540 -0.01743 2.85203 R6 2.04343 0.00136 0.00107 0.00428 0.00535 2.04878 R7 2.05128 0.00051 0.00146 0.00208 0.00354 2.05482 R8 2.93776 -0.00236 0.00138 -0.00808 -0.00671 2.93106 R9 2.04343 0.00136 0.00107 0.00428 0.00535 2.04878 R10 2.05128 0.00051 0.00146 0.00208 0.00354 2.05482 R11 2.86947 -0.00397 -0.00203 -0.01540 -0.01743 2.85203 R12 2.02990 0.00178 0.00039 0.00519 0.00558 2.03548 R13 2.48352 0.00449 -0.00386 0.00692 0.00306 2.48657 R14 2.02764 0.00012 0.00028 0.00047 0.00076 2.02840 R15 2.02683 0.00134 0.00024 0.00387 0.00411 2.03095 A1 2.05531 -0.00348 -0.00195 -0.02329 -0.02526 2.03005 A2 2.11025 0.00227 0.00079 0.01507 0.01584 2.12609 A3 2.11762 0.00121 0.00116 0.00824 0.00937 2.12700 A4 2.08734 0.00023 -0.00035 0.00437 0.00394 2.09127 A5 2.15718 0.00319 0.00313 0.01644 0.01949 2.17668 A6 2.03834 -0.00341 -0.00280 -0.02025 -0.02312 2.01522 A7 1.90122 0.00214 -0.00047 0.02342 0.02294 1.92416 A8 1.91161 0.00073 0.00005 0.00325 0.00326 1.91487 A9 1.94736 -0.00184 0.00183 -0.00606 -0.00424 1.94312 A10 1.89303 -0.00085 -0.00088 -0.01094 -0.01192 1.88111 A11 1.90623 -0.00038 -0.00022 -0.00361 -0.00388 1.90235 A12 1.90362 0.00022 -0.00035 -0.00628 -0.00667 1.89695 A13 1.90623 -0.00038 -0.00022 -0.00361 -0.00388 1.90235 A14 1.90362 0.00022 -0.00035 -0.00628 -0.00667 1.89695 A15 1.94736 -0.00184 0.00183 -0.00606 -0.00424 1.94312 A16 1.89303 -0.00085 -0.00088 -0.01094 -0.01192 1.88111 A17 1.90122 0.00214 -0.00047 0.02342 0.02294 1.92416 A18 1.91161 0.00073 0.00005 0.00325 0.00326 1.91487 A19 2.03834 -0.00341 -0.00280 -0.02025 -0.02312 2.01522 A20 2.15718 0.00319 0.00313 0.01644 0.01949 2.17668 A21 2.08734 0.00023 -0.00035 0.00437 0.00394 2.09127 A22 2.11762 0.00121 0.00116 0.00824 0.00937 2.12700 A23 2.11025 0.00227 0.00079 0.01507 0.01584 2.12609 A24 2.05531 -0.00348 -0.00195 -0.02329 -0.02526 2.03005 D1 3.13917 0.00008 -0.00012 0.01016 0.01013 -3.13389 D2 0.02596 -0.00016 0.00129 -0.01391 -0.01270 0.01327 D3 -0.00051 -0.00026 -0.00003 -0.00290 -0.00284 -0.00335 D4 -3.11371 -0.00051 0.00139 -0.02697 -0.02567 -3.13938 D5 -0.12330 0.00046 -0.00154 0.01826 0.01667 -0.10663 D6 -2.19119 -0.00020 -0.00021 0.01580 0.01551 -2.17568 D7 1.98251 0.00024 -0.00097 0.02545 0.02444 2.00695 D8 3.04594 0.00017 -0.00016 -0.00554 -0.00563 3.04031 D9 0.97805 -0.00049 0.00116 -0.00800 -0.00679 0.97126 D10 -1.13143 -0.00006 0.00041 0.00165 0.00213 -1.12930 D11 -1.03564 0.00022 0.00058 -0.02637 -0.02580 -1.06144 D12 1.03053 -0.00090 -0.00083 -0.04534 -0.04615 0.98438 D13 -3.13852 -0.00103 0.00015 -0.04938 -0.04920 3.09546 D14 1.06725 0.00147 0.00100 -0.00335 -0.00240 1.06485 D15 3.13341 0.00035 -0.00041 -0.02233 -0.02275 3.11066 D16 -1.03564 0.00022 0.00058 -0.02637 -0.02580 -1.06144 D17 3.13341 0.00035 -0.00041 -0.02233 -0.02275 3.11066 D18 -1.08361 -0.00077 -0.00182 -0.04130 -0.04309 -1.12670 D19 1.03053 -0.00090 -0.00083 -0.04534 -0.04615 0.98438 D20 -1.13143 -0.00006 0.00041 0.00165 0.00213 -1.12930 D21 1.98251 0.00024 -0.00097 0.02545 0.02444 2.00695 D22 3.04594 0.00017 -0.00016 -0.00554 -0.00563 3.04031 D23 -0.12330 0.00046 -0.00154 0.01826 0.01667 -0.10663 D24 0.97805 -0.00049 0.00116 -0.00800 -0.00679 0.97126 D25 -2.19119 -0.00020 -0.00021 0.01580 0.01551 -2.17568 D26 -3.11371 -0.00051 0.00139 -0.02697 -0.02567 -3.13938 D27 0.02596 -0.00016 0.00129 -0.01391 -0.01270 0.01327 D28 -0.00051 -0.00026 -0.00003 -0.00290 -0.00284 -0.00335 D29 3.13917 0.00008 -0.00012 0.01016 0.01013 -3.13389 Item Value Threshold Converged? Maximum Force 0.004492 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.159286 0.001800 NO RMS Displacement 0.053390 0.001200 NO Predicted change in Energy=-5.737399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.670718 1.261772 1.469749 2 1 0 -5.002789 1.203185 0.629818 3 1 0 -6.688310 1.524128 1.251057 4 6 0 -5.265630 1.013528 2.696822 5 1 0 -5.964341 1.074850 3.514291 6 6 0 -3.853001 0.642489 3.077073 7 1 0 -3.248703 0.505377 2.187440 8 1 0 -3.855302 -0.296777 3.624912 9 6 0 -3.202558 1.734607 3.965866 10 1 0 -3.169172 2.666303 3.412467 11 1 0 -3.829019 1.890409 4.840867 12 6 0 -1.813340 1.334399 4.399092 13 1 0 -1.758971 0.470195 5.039724 14 6 0 -0.709476 1.956859 4.044890 15 1 0 0.257082 1.630914 4.379066 16 1 0 -0.726948 2.825945 3.412885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074730 0.000000 3 H 1.073383 1.824808 0.000000 4 C 1.315838 2.092262 2.091643 0.000000 5 H 2.073958 3.043227 2.418306 1.077132 0.000000 6 C 2.504216 2.761422 3.485771 1.509232 2.199057 7 H 2.636925 2.447436 3.707501 2.141420 3.075634 8 H 3.220177 3.540791 4.120294 2.137118 2.518263 9 C 3.542031 3.827852 4.423229 2.527190 2.875177 10 H 3.464765 3.639506 4.284926 2.763865 3.218084 11 H 3.892490 4.425262 4.603960 2.725747 2.642829 12 C 4.844140 4.939355 5.806157 3.862510 4.252182 13 H 5.354725 5.523305 6.305803 4.252182 4.514166 14 C 5.632799 5.537443 6.613563 4.844140 5.354725 15 H 6.613563 6.473489 7.618026 5.806157 6.305803 16 H 5.537443 5.353656 6.473489 4.939355 5.523305 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 H 1.087361 1.754349 0.000000 9 C 1.551048 2.162391 2.160751 0.000000 10 H 2.162391 2.485281 3.048894 1.084169 0.000000 11 H 2.160751 3.048894 2.502603 1.087361 1.754349 12 C 2.527190 2.763865 2.725747 1.509232 2.141420 13 H 2.875177 3.218084 2.642829 2.199057 3.075634 14 C 3.542031 3.464765 3.892490 2.504216 2.636925 15 H 4.423229 4.284926 4.603960 3.485771 3.707501 16 H 3.827852 3.639506 4.425262 2.761422 2.447436 11 12 13 14 15 11 H 0.000000 12 C 2.137118 0.000000 13 H 2.518263 1.077132 0.000000 14 C 3.220177 1.315838 2.073958 0.000000 15 H 4.120294 2.091643 2.418306 1.073383 0.000000 16 H 3.540791 2.092262 3.043227 1.074730 1.824808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052079 2.815918 0.622088 2 1 0 0.600207 2.608670 1.523004 3 1 0 -0.397026 3.788265 0.551405 4 6 0 -0.052079 1.930553 -0.345750 5 1 0 -0.603476 2.174912 -1.238197 6 6 0 0.549830 0.546922 -0.313325 7 1 0 1.167021 0.426869 0.569900 8 1 0 1.184753 0.402634 -1.184192 9 6 0 -0.549830 -0.546922 -0.313325 10 1 0 -1.167021 -0.426869 0.569900 11 1 0 -1.184753 -0.402634 -1.184192 12 6 0 0.052079 -1.930553 -0.345750 13 1 0 0.603476 -2.174912 -1.238197 14 6 0 -0.052079 -2.815918 0.622088 15 1 0 0.397026 -3.788265 0.551405 16 1 0 -0.600207 -2.608670 1.523004 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3495315 1.4254372 1.3794563 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3442764582 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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997773 0.000000 0.000000 0.066701 Ang= 7.65 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 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) = -231.692577035 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 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 -0.000320343 -0.000310705 -0.000354582 2 1 -0.000004093 0.000148799 0.000127222 3 1 0.000083146 0.000422669 0.000050465 4 6 0.000134149 -0.001551212 0.000453465 5 1 -0.000035381 0.000483000 -0.000183819 6 6 -0.000053652 0.000137862 -0.000577709 7 1 -0.000154805 -0.000103685 0.000396386 8 1 -0.000211179 0.000180106 -0.000486468 9 6 0.000425178 0.000325075 -0.000263025 10 1 -0.000153007 -0.000279864 0.000300170 11 1 0.000501552 0.000181712 -0.000170624 12 6 -0.000870425 0.000633780 0.001212671 13 1 0.000291440 -0.000163939 -0.000395622 14 6 0.000345077 0.000341525 0.000298611 15 1 0.000046029 -0.000261710 -0.000342779 16 1 -0.000023685 -0.000183412 -0.000064362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551212 RMS 0.000423808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982916 RMS 0.000253924 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-04 DEPred=-5.74D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3829D-01 Trust test= 9.15D-01 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00239 0.01262 0.01350 Eigenvalues --- 0.02681 0.02681 0.02682 0.02777 0.04034 Eigenvalues --- 0.04096 0.05245 0.05373 0.08954 0.09150 Eigenvalues --- 0.12310 0.12617 0.14737 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16085 0.20466 0.21958 Eigenvalues --- 0.22000 0.22693 0.27479 0.28519 0.29269 Eigenvalues --- 0.37059 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37457 Eigenvalues --- 0.53930 0.61827 RFO step: Lambda=-8.74963115D-05 EMin= 2.34926273D-03 Quartic linear search produced a step of -0.05815. Iteration 1 RMS(Cart)= 0.01198094 RMS(Int)= 0.00009581 Iteration 2 RMS(Cart)= 0.00016205 RMS(Int)= 0.00002906 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002906 ClnCor: largest displacement from symmetrization is 2.85D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 -0.00011 -0.00024 0.00025 0.00001 2.03095 R2 2.02840 0.00001 -0.00004 0.00012 0.00007 2.02847 R3 2.48657 0.00029 -0.00018 0.00116 0.00099 2.48756 R4 2.03548 -0.00009 -0.00032 0.00048 0.00016 2.03564 R5 2.85203 -0.00009 0.00101 -0.00246 -0.00144 2.85059 R6 2.04878 -0.00040 -0.00031 -0.00038 -0.00069 2.04809 R7 2.05482 -0.00040 -0.00021 -0.00065 -0.00085 2.05396 R8 2.93106 0.00098 0.00039 0.00229 0.00268 2.93373 R9 2.04878 -0.00040 -0.00031 -0.00038 -0.00069 2.04809 R10 2.05482 -0.00040 -0.00021 -0.00065 -0.00085 2.05396 R11 2.85203 -0.00009 0.00101 -0.00246 -0.00144 2.85059 R12 2.03548 -0.00009 -0.00032 0.00048 0.00016 2.03564 R13 2.48657 0.00029 -0.00018 0.00116 0.00099 2.48756 R14 2.02840 0.00001 -0.00004 0.00012 0.00007 2.02847 R15 2.03095 -0.00011 -0.00024 0.00025 0.00001 2.03095 A1 2.03005 0.00003 0.00147 -0.00300 -0.00157 2.02848 A2 2.12609 -0.00005 -0.00092 0.00179 0.00084 2.12693 A3 2.12700 0.00003 -0.00055 0.00135 0.00077 2.12777 A4 2.09127 -0.00032 -0.00023 -0.00135 -0.00167 2.08960 A5 2.17668 0.00011 -0.00113 0.00282 0.00159 2.17827 A6 2.01522 0.00021 0.00134 -0.00158 -0.00033 2.01490 A7 1.92416 0.00004 -0.00133 0.00424 0.00290 1.92706 A8 1.91487 -0.00038 -0.00019 -0.00293 -0.00312 1.91174 A9 1.94312 0.00029 0.00025 0.00106 0.00130 1.94443 A10 1.88111 -0.00007 0.00069 -0.00342 -0.00271 1.87839 A11 1.90235 -0.00010 0.00023 0.00006 0.00029 1.90264 A12 1.89695 0.00021 0.00039 0.00081 0.00120 1.89815 A13 1.90235 -0.00010 0.00023 0.00006 0.00029 1.90264 A14 1.89695 0.00021 0.00039 0.00081 0.00120 1.89815 A15 1.94312 0.00029 0.00025 0.00106 0.00130 1.94443 A16 1.88111 -0.00007 0.00069 -0.00342 -0.00271 1.87839 A17 1.92416 0.00004 -0.00133 0.00424 0.00290 1.92706 A18 1.91487 -0.00038 -0.00019 -0.00293 -0.00312 1.91174 A19 2.01522 0.00021 0.00134 -0.00158 -0.00033 2.01490 A20 2.17668 0.00011 -0.00113 0.00282 0.00159 2.17827 A21 2.09127 -0.00032 -0.00023 -0.00135 -0.00167 2.08960 A22 2.12700 0.00003 -0.00055 0.00135 0.00077 2.12777 A23 2.12609 -0.00005 -0.00092 0.00179 0.00084 2.12693 A24 2.03005 0.00003 0.00147 -0.00300 -0.00157 2.02848 D1 -3.13389 -0.00033 -0.00059 -0.01772 -0.01831 3.13099 D2 0.01327 0.00006 0.00074 0.00774 0.00848 0.02174 D3 -0.00335 0.00018 0.00017 -0.00154 -0.00137 -0.00472 D4 -3.13938 0.00056 0.00149 0.02392 0.02541 -3.11397 D5 -0.10663 -0.00028 -0.00097 -0.00098 -0.00195 -0.10858 D6 -2.17568 0.00001 -0.00090 0.00243 0.00153 -2.17415 D7 2.00695 -0.00019 -0.00142 0.00268 0.00126 2.00821 D8 3.04031 0.00009 0.00033 0.02348 0.02381 3.06412 D9 0.97126 0.00038 0.00040 0.02690 0.02730 0.99855 D10 -1.12930 0.00018 -0.00012 0.02714 0.02702 -1.10228 D11 -1.06144 -0.00006 0.00150 -0.01296 -0.01146 -1.07290 D12 0.98438 -0.00009 0.00268 -0.01655 -0.01387 0.97051 D13 3.09546 -0.00024 0.00286 -0.01900 -0.01614 3.07932 D14 1.06485 0.00011 0.00014 -0.00692 -0.00677 1.05807 D15 3.11066 0.00009 0.00132 -0.01051 -0.00919 3.10148 D16 -1.06144 -0.00006 0.00150 -0.01296 -0.01146 -1.07290 D17 3.11066 0.00009 0.00132 -0.01051 -0.00919 3.10148 D18 -1.12670 0.00006 0.00251 -0.01410 -0.01160 -1.13830 D19 0.98438 -0.00009 0.00268 -0.01655 -0.01387 0.97051 D20 -1.12930 0.00018 -0.00012 0.02714 0.02702 -1.10228 D21 2.00695 -0.00019 -0.00142 0.00268 0.00126 2.00821 D22 3.04031 0.00009 0.00033 0.02348 0.02381 3.06412 D23 -0.10663 -0.00028 -0.00097 -0.00098 -0.00195 -0.10858 D24 0.97126 0.00038 0.00040 0.02690 0.02730 0.99855 D25 -2.17568 0.00001 -0.00090 0.00243 0.00153 -2.17415 D26 -3.13938 0.00056 0.00149 0.02392 0.02541 -3.11397 D27 0.01327 0.00006 0.00074 0.00774 0.00848 0.02174 D28 -0.00335 0.00018 0.00017 -0.00154 -0.00137 -0.00472 D29 -3.13389 -0.00033 -0.00059 -0.01772 -0.01831 3.13099 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.031694 0.001800 NO RMS Displacement 0.011910 0.001200 NO Predicted change in Energy=-4.611082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.679144 1.250721 1.471718 2 1 0 -5.017978 1.191053 0.626524 3 1 0 -6.694577 1.527682 1.260952 4 6 0 -5.265021 1.004320 2.696705 5 1 0 -5.955139 1.083898 3.519989 6 6 0 -3.848738 0.644126 3.070712 7 1 0 -3.245230 0.509769 2.180568 8 1 0 -3.844760 -0.296094 3.616004 9 6 0 -3.201426 1.739693 3.960020 10 1 0 -3.166260 2.669867 3.404890 11 1 0 -3.831337 1.899972 4.831165 12 6 0 -1.816711 1.340164 4.405460 13 1 0 -1.766197 0.463610 5.029555 14 6 0 -0.707996 1.959255 4.058640 15 1 0 0.257034 1.619491 4.383463 16 1 0 -0.717715 2.830656 3.429657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074734 0.000000 3 H 1.073421 1.823952 0.000000 4 C 1.316361 2.093215 2.092588 0.000000 5 H 2.073504 3.043336 2.418048 1.077215 0.000000 6 C 2.505020 2.764110 3.486359 1.508469 2.198221 7 H 2.641102 2.453943 3.712120 2.142553 3.076895 8 H 3.218006 3.539073 4.122364 2.133853 2.523350 9 C 3.545395 3.835761 4.419504 2.528865 2.864721 10 H 3.473574 3.651721 4.283699 2.771348 3.210357 11 H 3.888677 4.426025 4.591641 2.722786 2.625966 12 C 4.851107 4.954867 5.806606 3.863092 4.239849 13 H 5.346859 5.521769 6.294723 4.239849 4.495640 14 C 5.648584 5.562868 6.622119 4.851107 5.346859 15 H 6.622119 6.490293 7.621246 5.806606 6.294723 16 H 5.562868 5.388703 6.490293 4.954867 5.521769 6 7 8 9 10 6 C 0.000000 7 H 1.083804 0.000000 8 H 1.086909 1.751950 0.000000 9 C 1.552465 2.163580 2.162556 0.000000 10 H 2.163580 2.484194 3.049894 1.083804 0.000000 11 H 2.162556 3.049894 2.509881 1.086909 1.751950 12 C 2.528865 2.771348 2.722786 1.508469 2.142553 13 H 2.864721 3.210357 2.625966 2.198221 3.076895 14 C 3.545395 3.473574 3.888677 2.505020 2.641102 15 H 4.419504 4.283699 4.591641 3.486359 3.712120 16 H 3.835761 3.651721 4.426025 2.764110 2.453943 11 12 13 14 15 11 H 0.000000 12 C 2.133853 0.000000 13 H 2.523350 1.077215 0.000000 14 C 3.218006 1.316361 2.073504 0.000000 15 H 4.122364 2.092588 2.418048 1.073421 0.000000 16 H 3.539073 2.093215 3.043336 1.074734 1.823952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049799 2.823853 0.613767 2 1 0 0.599444 2.626823 1.516054 3 1 0 -0.417532 3.787679 0.543957 4 6 0 -0.049799 1.930904 -0.348277 5 1 0 -0.617714 2.161279 -1.234162 6 6 0 0.550178 0.547577 -0.304555 7 1 0 1.165254 0.430103 0.580042 8 1 0 1.189151 0.400992 -1.171502 9 6 0 -0.550178 -0.547577 -0.304555 10 1 0 -1.165254 -0.430103 0.580042 11 1 0 -1.189151 -0.400992 -1.171502 12 6 0 0.049799 -1.930904 -0.348277 13 1 0 0.617714 -2.161279 -1.234162 14 6 0 -0.049799 -2.823853 0.613767 15 1 0 0.417532 -3.787679 0.543957 16 1 0 -0.599444 -2.626823 1.516054 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4600809 1.4203580 1.3767167 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2798248057 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000706 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 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) = -231.692580105 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0018 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 0.000199333 0.000416239 0.000099944 2 1 0.000036426 -0.000271268 0.000170740 3 1 -0.000123397 -0.000404579 0.000138820 4 6 0.000052384 0.001428724 -0.000173027 5 1 -0.000138105 -0.000436402 -0.000232461 6 6 0.000310569 -0.000854269 -0.000014396 7 1 -0.000170786 0.000094765 0.000019342 8 1 0.000135601 -0.000015795 0.000101055 9 6 -0.000498570 0.000620010 0.000439830 10 1 0.000145641 -0.000126097 0.000037560 11 1 -0.000164990 -0.000020826 -0.000034548 12 6 0.000527325 -0.000706381 -0.001138811 13 1 0.000097487 0.000385790 0.000324377 14 6 -0.000071146 -0.000256512 -0.000390022 15 1 -0.000122036 0.000098758 0.000416576 16 1 -0.000215734 0.000047841 0.000235021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428724 RMS 0.000395628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543873 RMS 0.000203258 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-06 DEPred=-4.61D-05 R= 6.66D-02 Trust test= 6.66D-02 RLast= 8.69D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00241 0.01262 0.01751 Eigenvalues --- 0.02681 0.02681 0.02693 0.03669 0.04080 Eigenvalues --- 0.04393 0.05169 0.05366 0.08973 0.09199 Eigenvalues --- 0.12426 0.12630 0.14611 0.15995 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19926 0.21953 Eigenvalues --- 0.22001 0.22970 0.27291 0.28519 0.29319 Eigenvalues --- 0.36993 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37415 Eigenvalues --- 0.53930 0.61728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00055442D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51775 0.48225 Iteration 1 RMS(Cart)= 0.00484764 RMS(Int)= 0.00001986 Iteration 2 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 ClnCor: largest displacement from symmetrization is 4.39D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 -0.00010 0.00000 -0.00027 -0.00028 2.03068 R2 2.02847 -0.00001 -0.00004 -0.00001 -0.00005 2.02843 R3 2.48756 -0.00047 -0.00048 -0.00003 -0.00051 2.48705 R4 2.03564 -0.00012 -0.00008 -0.00028 -0.00036 2.03528 R5 2.85059 0.00015 0.00070 0.00018 0.00087 2.85147 R6 2.04809 -0.00012 0.00033 -0.00070 -0.00036 2.04773 R7 2.05396 0.00006 0.00041 -0.00047 -0.00005 2.05391 R8 2.93373 -0.00016 -0.00129 0.00128 -0.00001 2.93372 R9 2.04809 -0.00012 0.00033 -0.00070 -0.00036 2.04773 R10 2.05396 0.00006 0.00041 -0.00047 -0.00005 2.05391 R11 2.85059 0.00015 0.00070 0.00018 0.00087 2.85147 R12 2.03564 -0.00012 -0.00008 -0.00028 -0.00036 2.03528 R13 2.48756 -0.00047 -0.00048 -0.00003 -0.00051 2.48705 R14 2.02847 -0.00001 -0.00004 -0.00001 -0.00005 2.02843 R15 2.03095 -0.00010 0.00000 -0.00027 -0.00028 2.03068 A1 2.02848 0.00026 0.00076 0.00093 0.00170 2.03017 A2 2.12693 -0.00014 -0.00040 -0.00061 -0.00100 2.12592 A3 2.12777 -0.00012 -0.00037 -0.00032 -0.00068 2.12708 A4 2.08960 -0.00009 0.00080 -0.00119 -0.00037 2.08923 A5 2.17827 -0.00011 -0.00077 -0.00011 -0.00086 2.17741 A6 2.01490 0.00021 0.00016 0.00133 0.00151 2.01641 A7 1.92706 -0.00006 -0.00140 -0.00032 -0.00172 1.92535 A8 1.91174 0.00027 0.00151 -0.00030 0.00121 1.91295 A9 1.94443 -0.00030 -0.00063 0.00000 -0.00062 1.94380 A10 1.87839 -0.00001 0.00131 -0.00052 0.00079 1.87919 A11 1.90264 0.00012 -0.00014 0.00011 -0.00003 1.90261 A12 1.89815 -0.00001 -0.00058 0.00103 0.00044 1.89860 A13 1.90264 0.00012 -0.00014 0.00011 -0.00003 1.90261 A14 1.89815 -0.00001 -0.00058 0.00103 0.00044 1.89860 A15 1.94443 -0.00030 -0.00063 0.00000 -0.00062 1.94380 A16 1.87839 -0.00001 0.00131 -0.00052 0.00079 1.87919 A17 1.92706 -0.00006 -0.00140 -0.00032 -0.00172 1.92535 A18 1.91174 0.00027 0.00151 -0.00030 0.00121 1.91295 A19 2.01490 0.00021 0.00016 0.00133 0.00151 2.01641 A20 2.17827 -0.00011 -0.00077 -0.00011 -0.00086 2.17741 A21 2.08960 -0.00009 0.00080 -0.00119 -0.00037 2.08923 A22 2.12777 -0.00012 -0.00037 -0.00032 -0.00068 2.12708 A23 2.12693 -0.00014 -0.00040 -0.00061 -0.00100 2.12592 A24 2.02848 0.00026 0.00076 0.00093 0.00170 2.03017 D1 3.13099 0.00040 0.00883 0.00180 0.01062 -3.14158 D2 0.02174 0.00000 -0.00409 0.00082 -0.00326 0.01848 D3 -0.00472 -0.00015 0.00066 0.00061 0.00126 -0.00346 D4 -3.11397 -0.00054 -0.01225 -0.00037 -0.01262 -3.12659 D5 -0.10858 0.00024 0.00094 0.00235 0.00330 -0.10528 D6 -2.17415 0.00012 -0.00074 0.00336 0.00263 -2.17152 D7 2.00821 0.00015 -0.00061 0.00227 0.00167 2.00988 D8 3.06412 -0.00014 -0.01148 0.00146 -0.01003 3.05409 D9 0.99855 -0.00026 -0.01316 0.00247 -0.01070 0.98785 D10 -1.10228 -0.00023 -0.01303 0.00138 -0.01166 -1.11394 D11 -1.07290 0.00005 0.00553 -0.00076 0.00476 -1.06814 D12 0.97051 0.00010 0.00669 -0.00075 0.00594 0.97645 D13 3.07932 0.00024 0.00778 -0.00044 0.00734 3.08666 D14 1.05807 -0.00015 0.00327 -0.00109 0.00218 1.06025 D15 3.10148 -0.00009 0.00443 -0.00107 0.00336 3.10484 D16 -1.07290 0.00005 0.00553 -0.00076 0.00476 -1.06814 D17 3.10148 -0.00009 0.00443 -0.00107 0.00336 3.10484 D18 -1.13830 -0.00003 0.00559 -0.00106 0.00454 -1.13376 D19 0.97051 0.00010 0.00669 -0.00075 0.00594 0.97645 D20 -1.10228 -0.00023 -0.01303 0.00138 -0.01166 -1.11394 D21 2.00821 0.00015 -0.00061 0.00227 0.00167 2.00988 D22 3.06412 -0.00014 -0.01148 0.00146 -0.01003 3.05409 D23 -0.10858 0.00024 0.00094 0.00235 0.00330 -0.10528 D24 0.99855 -0.00026 -0.01316 0.00247 -0.01070 0.98785 D25 -2.17415 0.00012 -0.00074 0.00336 0.00263 -2.17152 D26 -3.11397 -0.00054 -0.01225 -0.00037 -0.01262 -3.12659 D27 0.02174 0.00000 -0.00409 0.00082 -0.00326 0.01848 D28 -0.00472 -0.00015 0.00066 0.00061 0.00126 -0.00346 D29 3.13099 0.00040 0.00883 0.00180 0.01062 -3.14158 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.010687 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-2.232870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.676328 1.255036 1.470589 2 1 0 -5.012466 1.192837 0.627880 3 1 0 -6.692925 1.525146 1.256695 4 6 0 -5.265724 1.009649 2.696674 5 1 0 -5.960286 1.082019 3.516630 6 6 0 -3.851068 0.643623 3.073035 7 1 0 -3.248041 0.508197 2.182960 8 1 0 -3.850415 -0.296663 3.618170 9 6 0 -3.201238 1.737528 3.962541 10 1 0 -3.166103 2.668132 3.408504 11 1 0 -3.828618 1.896883 4.835644 12 6 0 -1.814442 1.336786 4.401949 13 1 0 -1.761021 0.465525 5.032847 14 6 0 -0.708011 1.958430 4.053430 15 1 0 0.257500 1.624666 4.382927 16 1 0 -0.722011 2.830387 3.425549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073396 1.824769 0.000000 4 C 1.316091 2.092273 2.091932 0.000000 5 H 2.072885 3.042289 2.416698 1.077024 0.000000 6 C 2.504643 2.762113 3.486019 1.508932 2.199493 7 H 2.638526 2.449531 3.709364 2.141588 3.076398 8 H 3.217738 3.537062 4.120124 2.135113 2.522426 9 C 3.545236 3.833693 4.422509 2.528701 2.870693 10 H 3.471827 3.649304 4.286628 2.768696 3.214795 11 H 3.892249 4.427466 4.599057 2.725372 2.635870 12 C 4.849094 4.948906 5.807555 3.863460 4.246966 13 H 5.351882 5.523098 6.301254 4.246966 4.506973 14 C 5.643581 5.554175 6.620322 4.849094 5.351882 15 H 6.620322 6.485322 7.621787 5.807555 6.301254 16 H 5.554175 5.377409 6.485322 4.948906 5.523098 6 7 8 9 10 6 C 0.000000 7 H 1.083612 0.000000 8 H 1.086881 1.752279 0.000000 9 C 1.552458 2.163412 2.162858 0.000000 10 H 2.163412 2.484751 3.049959 1.083612 0.000000 11 H 2.162858 3.049959 2.508857 1.086881 1.752279 12 C 2.528701 2.768696 2.725372 1.508932 2.141588 13 H 2.870693 3.214795 2.635870 2.199493 3.076398 14 C 3.545236 3.471827 3.892249 2.504643 2.638526 15 H 4.422509 4.286628 4.599057 3.486019 3.709364 16 H 3.833693 3.649304 4.427466 2.762113 2.449531 11 12 13 14 15 11 H 0.000000 12 C 2.135113 0.000000 13 H 2.522426 1.077024 0.000000 14 C 3.217738 1.316091 2.072885 0.000000 15 H 4.120124 2.091932 2.416698 1.073396 0.000000 16 H 3.537062 2.092273 3.042289 1.074588 1.824769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051664 2.821317 0.616977 2 1 0 0.603134 2.620183 1.517069 3 1 0 -0.407284 3.789067 0.546220 4 6 0 -0.051664 1.931039 -0.346779 5 1 0 -0.612925 2.168531 -1.234791 6 6 0 0.549975 0.547776 -0.308190 7 1 0 1.165647 0.429842 0.575696 8 1 0 1.187862 0.403206 -1.176240 9 6 0 -0.549975 -0.547776 -0.308190 10 1 0 -1.165647 -0.429842 0.575696 11 1 0 -1.187862 -0.403206 -1.176240 12 6 0 0.051664 -1.931039 -0.346779 13 1 0 0.612925 -2.168531 -1.234791 14 6 0 -0.051664 -2.821317 0.616977 15 1 0 0.407284 -3.789067 0.546220 16 1 0 -0.603134 -2.620183 1.517069 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4225031 1.4216723 1.3772853 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2894958058 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000360 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.692602263 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0018 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 -0.000022349 -0.000033737 -0.000049250 2 1 0.000016743 0.000031936 0.000005414 3 1 0.000003114 -0.000004911 0.000024083 4 6 0.000051617 -0.000001869 0.000016408 5 1 -0.000003642 0.000023254 0.000001764 6 6 -0.000072485 -0.000014043 -0.000005166 7 1 0.000011630 0.000034642 -0.000003134 8 1 0.000013416 0.000015375 0.000036904 9 6 0.000052079 -0.000011384 0.000051344 10 1 0.000004501 -0.000014543 -0.000033368 11 1 -0.000026692 -0.000031918 -0.000006861 12 6 -0.000048448 0.000005817 -0.000023579 13 1 0.000009205 -0.000016323 -0.000014352 14 6 0.000034615 0.000049022 0.000021492 15 1 -0.000018101 -0.000013764 0.000009833 16 1 -0.000005200 -0.000017554 -0.000031533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072485 RMS 0.000027464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050355 RMS 0.000017616 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.22D-05 DEPred=-2.23D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 4.2426D-01 1.1843D-01 Trust test= 9.92D-01 RLast= 3.95D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00242 0.01260 0.01748 Eigenvalues --- 0.02681 0.02681 0.02722 0.03815 0.04086 Eigenvalues --- 0.04393 0.05254 0.05367 0.08967 0.09206 Eigenvalues --- 0.12517 0.12625 0.14812 0.15906 0.15998 Eigenvalues --- 0.16000 0.16000 0.16062 0.20485 0.21954 Eigenvalues --- 0.22000 0.23036 0.27523 0.28519 0.29330 Eigenvalues --- 0.36754 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37403 Eigenvalues --- 0.53930 0.62345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.86632717D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85905 0.07067 0.07028 Iteration 1 RMS(Cart)= 0.00102739 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000106 ClnCor: largest displacement from symmetrization is 4.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00004 -0.00003 0.00001 2.03068 R2 2.02843 -0.00001 0.00000 -0.00002 -0.00002 2.02840 R3 2.48705 0.00002 0.00000 0.00002 0.00002 2.48707 R4 2.03528 0.00001 0.00004 -0.00003 0.00001 2.03529 R5 2.85147 -0.00004 -0.00002 -0.00008 -0.00011 2.85136 R6 2.04773 0.00000 0.00010 -0.00010 0.00000 2.04773 R7 2.05391 0.00001 0.00007 -0.00006 0.00001 2.05392 R8 2.93372 -0.00005 -0.00019 0.00004 -0.00014 2.93358 R9 2.04773 0.00000 0.00010 -0.00010 0.00000 2.04773 R10 2.05391 0.00001 0.00007 -0.00006 0.00001 2.05392 R11 2.85147 -0.00004 -0.00002 -0.00008 -0.00011 2.85136 R12 2.03528 0.00001 0.00004 -0.00003 0.00001 2.03529 R13 2.48705 0.00002 0.00000 0.00002 0.00002 2.48707 R14 2.02843 -0.00001 0.00000 -0.00002 -0.00002 2.02840 R15 2.03068 0.00000 0.00004 -0.00003 0.00001 2.03068 A1 2.03017 0.00002 -0.00013 0.00026 0.00014 2.03031 A2 2.12592 0.00001 0.00008 -0.00007 0.00001 2.12594 A3 2.12708 -0.00003 0.00004 -0.00019 -0.00015 2.12694 A4 2.08923 -0.00001 0.00017 -0.00024 -0.00007 2.08917 A5 2.17741 0.00001 0.00001 0.00000 0.00001 2.17742 A6 2.01641 0.00000 -0.00019 0.00024 0.00005 2.01646 A7 1.92535 0.00000 0.00004 -0.00010 -0.00006 1.92528 A8 1.91295 0.00002 0.00005 0.00021 0.00026 1.91321 A9 1.94380 0.00001 0.00000 -0.00001 -0.00001 1.94379 A10 1.87919 0.00002 0.00008 0.00018 0.00025 1.87944 A11 1.90261 -0.00002 -0.00002 -0.00023 -0.00025 1.90236 A12 1.89860 -0.00003 -0.00015 -0.00004 -0.00019 1.89841 A13 1.90261 -0.00002 -0.00002 -0.00023 -0.00025 1.90236 A14 1.89860 -0.00003 -0.00015 -0.00004 -0.00019 1.89841 A15 1.94380 0.00001 0.00000 -0.00001 -0.00001 1.94379 A16 1.87919 0.00002 0.00008 0.00018 0.00025 1.87944 A17 1.92535 0.00000 0.00004 -0.00010 -0.00006 1.92528 A18 1.91295 0.00002 0.00005 0.00021 0.00026 1.91321 A19 2.01641 0.00000 -0.00019 0.00024 0.00005 2.01646 A20 2.17741 0.00001 0.00001 0.00000 0.00001 2.17742 A21 2.08923 -0.00001 0.00017 -0.00024 -0.00007 2.08917 A22 2.12708 -0.00003 0.00004 -0.00019 -0.00015 2.12694 A23 2.12592 0.00001 0.00008 -0.00007 0.00001 2.12594 A24 2.03017 0.00002 -0.00013 0.00026 0.00014 2.03031 D1 -3.14158 -0.00003 -0.00021 -0.00078 -0.00099 3.14062 D2 0.01848 -0.00003 -0.00014 -0.00073 -0.00086 0.01762 D3 -0.00346 0.00000 -0.00008 -0.00008 -0.00016 -0.00363 D4 -3.12659 0.00000 -0.00001 -0.00003 -0.00004 -3.12663 D5 -0.10528 0.00002 -0.00033 0.00007 -0.00026 -0.10555 D6 -2.17152 -0.00002 -0.00048 -0.00022 -0.00069 -2.17222 D7 2.00988 0.00000 -0.00032 -0.00030 -0.00063 2.00925 D8 3.05409 0.00002 -0.00026 0.00012 -0.00014 3.05394 D9 0.98785 -0.00002 -0.00041 -0.00017 -0.00058 0.98727 D10 -1.11394 0.00000 -0.00026 -0.00025 -0.00051 -1.11444 D11 -1.06814 0.00001 0.00013 0.00081 0.00094 -1.06719 D12 0.97645 0.00000 0.00014 0.00087 0.00101 0.97746 D13 3.08666 0.00002 0.00010 0.00110 0.00120 3.08786 D14 1.06025 0.00000 0.00017 0.00052 0.00069 1.06094 D15 3.10484 -0.00001 0.00017 0.00058 0.00075 3.10559 D16 -1.06814 0.00001 0.00013 0.00081 0.00094 -1.06719 D17 3.10484 -0.00001 0.00017 0.00058 0.00075 3.10559 D18 -1.13376 -0.00001 0.00018 0.00064 0.00082 -1.13295 D19 0.97645 0.00000 0.00014 0.00087 0.00101 0.97746 D20 -1.11394 0.00000 -0.00026 -0.00025 -0.00051 -1.11444 D21 2.00988 0.00000 -0.00032 -0.00030 -0.00063 2.00925 D22 3.05409 0.00002 -0.00026 0.00012 -0.00014 3.05394 D23 -0.10528 0.00002 -0.00033 0.00007 -0.00026 -0.10555 D24 0.98785 -0.00002 -0.00041 -0.00017 -0.00058 0.98727 D25 -2.17152 -0.00002 -0.00048 -0.00022 -0.00069 -2.17222 D26 -3.12659 0.00000 -0.00001 -0.00003 -0.00004 -3.12663 D27 0.01848 -0.00003 -0.00014 -0.00073 -0.00086 0.01762 D28 -0.00346 0.00000 -0.00008 -0.00008 -0.00016 -0.00363 D29 -3.14158 -0.00003 -0.00021 -0.00078 -0.00099 3.14062 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003357 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-1.451072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.675480 1.255414 1.470386 2 1 0 -5.010957 1.194155 0.628127 3 1 0 -6.691948 1.525681 1.256134 4 6 0 -5.265625 1.009580 2.696644 5 1 0 -5.960685 1.081915 3.516187 6 6 0 -3.851299 0.643253 3.073726 7 1 0 -3.247875 0.507779 2.183925 8 1 0 -3.850896 -0.296840 3.619204 9 6 0 -3.201594 1.737165 3.963180 10 1 0 -3.166930 2.667725 3.409036 11 1 0 -3.828930 1.896072 4.836404 12 6 0 -1.814520 1.336881 4.401931 13 1 0 -1.760498 0.465784 5.033010 14 6 0 -0.708396 1.958630 4.052584 15 1 0 0.257282 1.625076 4.381770 16 1 0 -0.722845 2.829912 3.423772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073385 1.824839 0.000000 4 C 1.316102 2.092293 2.091847 0.000000 5 H 2.072858 3.042281 2.416508 1.077028 0.000000 6 C 2.504611 2.762110 3.485915 1.508875 2.199478 7 H 2.638439 2.449506 3.709253 2.141495 3.076344 8 H 3.218077 3.537705 4.120347 2.135254 2.522457 9 C 3.544886 3.832914 4.422148 2.528580 2.870843 10 H 3.470707 3.647643 4.285440 2.767936 3.214240 11 H 3.892334 4.427129 4.599173 2.725533 2.636324 12 C 4.848464 4.947644 5.806978 3.863322 4.247380 13 H 5.351905 5.522590 6.301378 4.247380 4.507986 14 C 5.642178 5.551879 6.618948 4.848464 5.351905 15 H 6.618948 6.483045 7.620451 5.806978 6.301378 16 H 5.551879 5.373941 6.483045 4.947644 5.522590 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086887 1.752448 0.000000 9 C 1.552382 2.163164 2.162658 0.000000 10 H 2.163164 2.484515 3.049693 1.083614 0.000000 11 H 2.162658 3.049693 2.508170 1.086887 1.752448 12 C 2.528580 2.767936 2.725533 1.508875 2.141495 13 H 2.870843 3.214240 2.636324 2.199478 3.076344 14 C 3.544886 3.470707 3.892334 2.504611 2.638439 15 H 4.422148 4.285440 4.599173 3.485915 3.709253 16 H 3.832914 3.647643 4.427129 2.762110 2.449506 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 H 2.522457 1.077028 0.000000 14 C 3.218077 1.316102 2.072858 0.000000 15 H 4.120347 2.091847 2.416508 1.073385 0.000000 16 H 3.537705 2.092293 3.042281 1.074591 1.824839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051598 2.820617 0.617649 2 1 0 0.602270 2.618603 1.518036 3 1 0 -0.407340 3.788389 0.547303 4 6 0 -0.051598 1.930972 -0.346719 5 1 0 -0.612828 2.169084 -1.234589 6 6 0 0.549978 0.547720 -0.308973 7 1 0 1.165712 0.429325 0.574811 8 1 0 1.187500 0.403205 -1.177307 9 6 0 -0.549978 -0.547720 -0.308973 10 1 0 -1.165712 -0.429325 0.574811 11 1 0 -1.187500 -0.403205 -1.177307 12 6 0 0.051598 -1.930972 -0.346719 13 1 0 0.612828 -2.169084 -1.234589 14 6 0 -0.051598 -2.820617 0.617649 15 1 0 0.407340 -3.788389 0.547303 16 1 0 -0.602270 -2.618603 1.518036 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4111166 1.4221906 1.3776054 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2981143126 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.692602359 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 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 0.000002819 0.000025913 -0.000013252 2 1 -0.000002889 -0.000015683 -0.000000964 3 1 -0.000000055 -0.000000793 0.000004578 4 6 0.000017149 -0.000021779 0.000018488 5 1 -0.000007337 -0.000003595 0.000000003 6 6 -0.000024962 -0.000008527 -0.000022322 7 1 0.000003093 -0.000001675 -0.000002709 8 1 -0.000004595 0.000003529 -0.000003687 9 6 0.000028852 0.000013375 0.000013519 10 1 -0.000001233 0.000003992 -0.000001500 11 1 0.000006718 -0.000000884 -0.000001117 12 6 -0.000030657 0.000004948 0.000012079 13 1 0.000004255 -0.000000245 0.000006970 14 6 0.000014147 -0.000004772 -0.000025142 15 1 -0.000002917 -0.000002910 0.000002148 16 1 -0.000002389 0.000009106 0.000012907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030657 RMS 0.000012196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034334 RMS 0.000006814 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.65D-08 DEPred=-1.45D-07 R= 6.65D-01 Trust test= 6.65D-01 RLast= 3.84D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00253 0.01260 0.01762 Eigenvalues --- 0.02681 0.02681 0.03173 0.04087 0.04353 Eigenvalues --- 0.04475 0.05252 0.05368 0.08966 0.09192 Eigenvalues --- 0.12609 0.12624 0.14594 0.15792 0.15998 Eigenvalues --- 0.16000 0.16000 0.16050 0.20334 0.21955 Eigenvalues --- 0.22000 0.22945 0.26931 0.28519 0.30774 Eigenvalues --- 0.36837 0.37202 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37274 0.37432 Eigenvalues --- 0.53930 0.62120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.16722387D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80728 0.19875 -0.00209 -0.00394 Iteration 1 RMS(Cart)= 0.00026571 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.56D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02840 R3 2.48707 0.00001 0.00000 0.00002 0.00002 2.48709 R4 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R5 2.85136 -0.00002 0.00002 -0.00008 -0.00006 2.85130 R6 2.04773 0.00000 -0.00001 0.00002 0.00001 2.04774 R7 2.05392 0.00000 -0.00001 0.00000 -0.00001 2.05391 R8 2.93358 0.00003 0.00004 0.00004 0.00008 2.93366 R9 2.04773 0.00000 -0.00001 0.00002 0.00001 2.04774 R10 2.05392 0.00000 -0.00001 0.00000 -0.00001 2.05391 R11 2.85136 -0.00002 0.00002 -0.00008 -0.00006 2.85130 R12 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R13 2.48707 0.00001 0.00000 0.00002 0.00002 2.48709 R14 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02840 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.03031 0.00000 -0.00002 0.00005 0.00003 2.03034 A2 2.12594 0.00000 -0.00001 0.00002 0.00001 2.12595 A3 2.12694 -0.00001 0.00003 -0.00007 -0.00004 2.12690 A4 2.08917 0.00000 0.00000 -0.00003 -0.00003 2.08914 A5 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A6 2.01646 0.00001 0.00000 0.00003 0.00002 2.01648 A7 1.92528 0.00000 0.00001 0.00002 0.00003 1.92532 A8 1.91321 -0.00001 -0.00005 0.00002 -0.00004 1.91317 A9 1.94379 0.00000 0.00000 0.00001 0.00002 1.94381 A10 1.87944 0.00000 -0.00005 0.00007 0.00002 1.87946 A11 1.90236 0.00000 0.00005 -0.00005 0.00000 1.90236 A12 1.89841 0.00000 0.00004 -0.00007 -0.00003 1.89839 A13 1.90236 0.00000 0.00005 -0.00005 0.00000 1.90236 A14 1.89841 0.00000 0.00004 -0.00007 -0.00003 1.89839 A15 1.94379 0.00000 0.00000 0.00001 0.00002 1.94381 A16 1.87944 0.00000 -0.00005 0.00007 0.00002 1.87946 A17 1.92528 0.00000 0.00001 0.00002 0.00003 1.92532 A18 1.91321 -0.00001 -0.00005 0.00002 -0.00004 1.91317 A19 2.01646 0.00001 0.00000 0.00003 0.00002 2.01648 A20 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A21 2.08917 0.00000 0.00000 -0.00003 -0.00003 2.08914 A22 2.12694 -0.00001 0.00003 -0.00007 -0.00004 2.12690 A23 2.12594 0.00000 -0.00001 0.00002 0.00001 2.12595 A24 2.03031 0.00000 -0.00002 0.00005 0.00003 2.03034 D1 3.14062 0.00001 0.00018 0.00010 0.00028 3.14090 D2 0.01762 0.00001 0.00018 0.00018 0.00036 0.01799 D3 -0.00363 0.00000 0.00003 -0.00009 -0.00006 -0.00369 D4 -3.12663 0.00000 0.00003 -0.00001 0.00003 -3.12660 D5 -0.10555 0.00000 0.00006 0.00008 0.00014 -0.10541 D6 -2.17222 0.00000 0.00016 -0.00003 0.00012 -2.17210 D7 2.00925 0.00000 0.00014 0.00003 0.00017 2.00942 D8 3.05394 0.00000 0.00006 0.00016 0.00022 3.05417 D9 0.98727 0.00000 0.00015 0.00005 0.00020 0.98748 D10 -1.11444 0.00000 0.00013 0.00011 0.00025 -1.11419 D11 -1.06719 0.00000 -0.00020 0.00002 -0.00018 -1.06737 D12 0.97746 0.00000 -0.00021 0.00004 -0.00017 0.97729 D13 3.08786 -0.00001 -0.00025 0.00003 -0.00022 3.08764 D14 1.06094 0.00000 -0.00015 0.00002 -0.00013 1.06081 D15 3.10559 0.00000 -0.00016 0.00004 -0.00012 3.10547 D16 -1.06719 0.00000 -0.00020 0.00002 -0.00018 -1.06737 D17 3.10559 0.00000 -0.00016 0.00004 -0.00012 3.10547 D18 -1.13295 0.00000 -0.00018 0.00006 -0.00012 -1.13306 D19 0.97746 0.00000 -0.00021 0.00004 -0.00017 0.97729 D20 -1.11444 0.00000 0.00013 0.00011 0.00025 -1.11419 D21 2.00925 0.00000 0.00014 0.00003 0.00017 2.00942 D22 3.05394 0.00000 0.00006 0.00016 0.00022 3.05417 D23 -0.10555 0.00000 0.00006 0.00008 0.00014 -0.10541 D24 0.98727 0.00000 0.00015 0.00005 0.00020 0.98748 D25 -2.17222 0.00000 0.00016 -0.00003 0.00012 -2.17210 D26 -3.12663 0.00000 0.00003 -0.00001 0.00003 -3.12660 D27 0.01762 0.00001 0.00018 0.00018 0.00036 0.01799 D28 -0.00363 0.00000 0.00003 -0.00009 -0.00006 -0.00369 D29 3.14062 0.00001 0.00018 0.00010 0.00028 3.14090 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.412689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3281 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8072 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8645 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7006 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7572 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5344 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3107 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6189 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3709 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.684 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9972 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.771 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9972 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.771 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3709 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.684 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3107 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6189 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5344 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7572 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7006 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8645 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8072 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3281 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9444 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0096 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2079 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1427 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.0473 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.4588 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1217 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.9781 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.5666 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8529 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -61.1456 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 56.0041 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9214 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 60.7874 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9372 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1456 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9372 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.9131 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 56.0041 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8529 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1217 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.9781 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0473 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.5666 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.4588 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1427 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0096 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2079 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.675480 1.255414 1.470386 2 1 0 -5.010957 1.194155 0.628127 3 1 0 -6.691948 1.525681 1.256134 4 6 0 -5.265625 1.009580 2.696644 5 1 0 -5.960685 1.081915 3.516187 6 6 0 -3.851299 0.643253 3.073726 7 1 0 -3.247875 0.507779 2.183925 8 1 0 -3.850896 -0.296840 3.619204 9 6 0 -3.201594 1.737165 3.963180 10 1 0 -3.166930 2.667725 3.409036 11 1 0 -3.828930 1.896072 4.836404 12 6 0 -1.814520 1.336881 4.401931 13 1 0 -1.760498 0.465784 5.033010 14 6 0 -0.708396 1.958630 4.052584 15 1 0 0.257282 1.625076 4.381770 16 1 0 -0.722845 2.829912 3.423772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073385 1.824839 0.000000 4 C 1.316102 2.092293 2.091847 0.000000 5 H 2.072858 3.042281 2.416508 1.077028 0.000000 6 C 2.504611 2.762110 3.485915 1.508875 2.199478 7 H 2.638439 2.449506 3.709253 2.141495 3.076344 8 H 3.218077 3.537705 4.120347 2.135254 2.522457 9 C 3.544886 3.832914 4.422148 2.528580 2.870843 10 H 3.470707 3.647643 4.285440 2.767936 3.214240 11 H 3.892334 4.427129 4.599173 2.725533 2.636324 12 C 4.848464 4.947644 5.806978 3.863322 4.247380 13 H 5.351905 5.522590 6.301378 4.247380 4.507986 14 C 5.642178 5.551879 6.618948 4.848464 5.351905 15 H 6.618948 6.483045 7.620451 5.806978 6.301378 16 H 5.551879 5.373941 6.483045 4.947644 5.522590 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086887 1.752448 0.000000 9 C 1.552382 2.163164 2.162658 0.000000 10 H 2.163164 2.484515 3.049693 1.083614 0.000000 11 H 2.162658 3.049693 2.508170 1.086887 1.752448 12 C 2.528580 2.767936 2.725533 1.508875 2.141495 13 H 2.870843 3.214240 2.636324 2.199478 3.076344 14 C 3.544886 3.470707 3.892334 2.504611 2.638439 15 H 4.422148 4.285440 4.599173 3.485915 3.709253 16 H 3.832914 3.647643 4.427129 2.762110 2.449506 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 H 2.522457 1.077028 0.000000 14 C 3.218077 1.316102 2.072858 0.000000 15 H 4.120347 2.091847 2.416508 1.073385 0.000000 16 H 3.537705 2.092293 3.042281 1.074591 1.824839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051598 2.820617 0.617649 2 1 0 0.602270 2.618603 1.518036 3 1 0 -0.407340 3.788389 0.547303 4 6 0 -0.051598 1.930972 -0.346719 5 1 0 -0.612828 2.169084 -1.234589 6 6 0 0.549978 0.547720 -0.308973 7 1 0 1.165712 0.429325 0.574811 8 1 0 1.187500 0.403205 -1.177307 9 6 0 -0.549978 -0.547720 -0.308973 10 1 0 -1.165712 -0.429325 0.574811 11 1 0 -1.187500 -0.403205 -1.177307 12 6 0 0.051598 -1.930972 -0.346719 13 1 0 0.612828 -2.169084 -1.234589 14 6 0 -0.051598 -2.820617 0.617649 15 1 0 0.407340 -3.788389 0.547303 16 1 0 -0.602270 -2.618603 1.518036 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4111166 1.4221906 1.3776054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51610 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46332 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33671 0.35885 0.36285 0.36850 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94998 0.97507 0.99922 1.01451 1.02002 Alpha virt. eigenvalues -- 1.08621 1.10571 1.12084 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28795 1.31660 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45483 1.47142 1.62022 1.64188 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79840 1.99836 2.14843 2.23394 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194353 0.399770 0.396081 0.545292 -0.040748 -0.079763 2 H 0.399770 0.468207 -0.021616 -0.054734 0.002314 -0.001870 3 H 0.396081 -0.021616 0.466460 -0.051322 -0.002133 0.002631 4 C 0.545292 -0.054734 -0.051322 5.269472 0.397883 0.272591 5 H -0.040748 0.002314 -0.002133 0.397883 0.460074 -0.040296 6 C -0.079763 -0.001870 0.002631 0.272591 -0.040296 5.464891 7 H 0.001736 0.002200 0.000057 -0.047377 0.002134 0.389217 8 H 0.000966 0.000057 -0.000062 -0.048093 -0.000489 0.385501 9 C 0.000819 0.000055 -0.000068 -0.081864 -0.000068 0.233652 10 H 0.000843 0.000055 -0.000009 0.000412 0.000191 -0.042672 11 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050091 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081864 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000068 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001736 0.000966 0.000819 0.000843 0.000192 -0.000035 2 H 0.002200 0.000057 0.000055 0.000055 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047377 -0.048093 -0.081864 0.000412 0.000340 0.004570 5 H 0.002134 -0.000489 -0.000068 0.000191 0.001576 -0.000063 6 C 0.389217 0.385501 0.233652 -0.042672 -0.050091 -0.081864 7 H 0.488039 -0.022515 -0.042672 -0.001120 0.003075 0.000412 8 H -0.022515 0.512164 -0.050091 0.003075 -0.000966 0.000340 9 C -0.042672 -0.050091 5.464891 0.389217 0.385501 0.272591 10 H -0.001120 0.003075 0.389217 0.488039 -0.022515 -0.047377 11 H 0.003075 -0.000966 0.385501 -0.022515 0.512164 -0.048093 12 C 0.000412 0.000340 0.272591 -0.047377 -0.048093 5.269472 13 H 0.000191 0.001576 -0.040296 0.002134 -0.000489 0.397883 14 C 0.000843 0.000192 -0.079763 0.001736 0.000966 0.545292 15 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051322 16 H 0.000055 0.000004 -0.001870 0.002200 0.000057 -0.054734 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000068 0.000819 -0.000068 0.000055 7 H 0.000191 0.000843 -0.000009 0.000055 8 H 0.001576 0.000192 0.000000 0.000004 9 C -0.040296 -0.079763 0.002631 -0.001870 10 H 0.002134 0.001736 0.000057 0.002200 11 H -0.000489 0.000966 -0.000062 0.000057 12 C 0.397883 0.545292 -0.051322 -0.054734 13 H 0.460074 -0.040748 -0.002133 0.002314 14 C -0.040748 5.194353 0.396081 0.399770 15 H -0.002133 0.396081 0.466460 -0.021616 16 H 0.002314 0.399770 -0.021616 0.468207 Mulliken charges: 1 1 C -0.419507 2 H 0.205562 3 H 0.209981 4 C -0.207070 5 H 0.219623 6 C -0.452665 7 H 0.225735 8 H 0.218342 9 C -0.452665 10 H 0.225735 11 H 0.218342 12 C -0.207070 13 H 0.219623 14 C -0.419507 15 H 0.209981 16 H 0.205562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003964 4 C 0.012552 6 C -0.008589 9 C -0.008589 12 C 0.012552 14 C -0.003964 Electronic spatial extent (au): = 894.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2020 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7767 YY= -39.1237 ZZ= -37.1291 XY= -1.8411 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7669 YY= -0.1139 ZZ= 1.8807 XY= -1.8411 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0802 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5312 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6134 XYZ= 5.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3736 YYYY= -982.7528 ZZZZ= -120.6775 XXXY= -10.8299 XXXZ= 0.0000 YYYX= -48.9505 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1924 XXZZ= -33.6351 YYZZ= -185.2473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9539 N-N= 2.132981143126D+02 E-N=-9.647769295883D+02 KE= 2.312829348833D+02 Symmetry A KE= 1.169398973094D+02 Symmetry B KE= 1.143430375739D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|YC8512|19-Jan-2016 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-5.675479916,1.2554141633,1.4703863605|H,-5.01 09565825,1.1941550169,0.6281266686|H,-6.691948099,1.5256810089,1.25613 44126|C,-5.2656252454,1.0095801285,2.6966443552|H,-5.9606846045,1.0819 147898,3.5161865321|C,-3.8512988356,0.6432532658,3.0737257938|H,-3.247 8748005,0.5077792717,2.1839249139|H,-3.8508955334,-0.2968399643,3.6192 044007|C,-3.2015940514,1.7371652641,3.9631799684|H,-3.1669304679,2.667 7254039,3.4090359103|H,-3.8289302955,1.896071582,4.8364040941|C,-1.814 5197951,1.3368809806,4.4019310085|H,-1.7604983701,0.4657839465,5.03301 01148|C,-0.7083962342,1.9586295981,4.0525841639|H,0.2572820574,1.62507 62416,4.3817698676|H,-0.7228446128,2.8299116557,3.4237724649||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.886e-009|RMSF=1.220e -005|Dipole=-0.0286911,-0.0357504,0.0649258|Quadrupole=0.7111373,-1.01 36394,0.3025021,-0.4732422,-0.5642404,-1.5372205|PG=C02 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 14:00:19 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.675479916,1.2554141633,1.4703863605 H,0,-5.0109565825,1.1941550169,0.6281266686 H,0,-6.691948099,1.5256810089,1.2561344126 C,0,-5.2656252454,1.0095801285,2.6966443552 H,0,-5.9606846045,1.0819147898,3.5161865321 C,0,-3.8512988356,0.6432532658,3.0737257938 H,0,-3.2478748005,0.5077792717,2.1839249139 H,0,-3.8508955334,-0.2968399643,3.6192044007 C,0,-3.2015940514,1.7371652641,3.9631799684 H,0,-3.1669304679,2.6677254039,3.4090359103 H,0,-3.8289302955,1.896071582,4.8364040941 C,0,-1.8145197951,1.3368809806,4.4019310085 H,0,-1.7604983701,0.4657839465,5.0330101148 C,0,-0.7083962342,1.9586295981,4.0525841639 H,0,0.2572820574,1.6250762416,4.3817698676 H,0,-0.7228446128,2.8299116557,3.4237724649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.077 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0836 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5524 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.077 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3281 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8072 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8645 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.7006 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.7572 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5344 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 110.3107 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.6189 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.3709 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.684 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.9972 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.771 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.9972 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.771 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3709 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.684 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.3107 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.6189 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5344 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.7572 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.7006 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8645 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8072 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3281 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9444 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.0096 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.2079 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.1427 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -6.0473 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -124.4588 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 115.1217 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 174.9781 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 56.5666 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -63.8529 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -61.1456 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 56.0041 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 176.9214 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 60.7874 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 177.9372 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -61.1456 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 177.9372 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -64.9131 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 56.0041 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -63.8529 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 115.1217 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 174.9781 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -6.0473 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 56.5666 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -124.4588 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -179.1427 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 1.0096 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -0.2079 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 179.9444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.675480 1.255414 1.470386 2 1 0 -5.010957 1.194155 0.628127 3 1 0 -6.691948 1.525681 1.256134 4 6 0 -5.265625 1.009580 2.696644 5 1 0 -5.960685 1.081915 3.516187 6 6 0 -3.851299 0.643253 3.073726 7 1 0 -3.247875 0.507779 2.183925 8 1 0 -3.850896 -0.296840 3.619204 9 6 0 -3.201594 1.737165 3.963180 10 1 0 -3.166930 2.667725 3.409036 11 1 0 -3.828930 1.896072 4.836404 12 6 0 -1.814520 1.336881 4.401931 13 1 0 -1.760498 0.465784 5.033010 14 6 0 -0.708396 1.958630 4.052584 15 1 0 0.257282 1.625076 4.381770 16 1 0 -0.722845 2.829912 3.423772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073385 1.824839 0.000000 4 C 1.316102 2.092293 2.091847 0.000000 5 H 2.072858 3.042281 2.416508 1.077028 0.000000 6 C 2.504611 2.762110 3.485915 1.508875 2.199478 7 H 2.638439 2.449506 3.709253 2.141495 3.076344 8 H 3.218077 3.537705 4.120347 2.135254 2.522457 9 C 3.544886 3.832914 4.422148 2.528580 2.870843 10 H 3.470707 3.647643 4.285440 2.767936 3.214240 11 H 3.892334 4.427129 4.599173 2.725533 2.636324 12 C 4.848464 4.947644 5.806978 3.863322 4.247380 13 H 5.351905 5.522590 6.301378 4.247380 4.507986 14 C 5.642178 5.551879 6.618948 4.848464 5.351905 15 H 6.618948 6.483045 7.620451 5.806978 6.301378 16 H 5.551879 5.373941 6.483045 4.947644 5.522590 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086887 1.752448 0.000000 9 C 1.552382 2.163164 2.162658 0.000000 10 H 2.163164 2.484515 3.049693 1.083614 0.000000 11 H 2.162658 3.049693 2.508170 1.086887 1.752448 12 C 2.528580 2.767936 2.725533 1.508875 2.141495 13 H 2.870843 3.214240 2.636324 2.199478 3.076344 14 C 3.544886 3.470707 3.892334 2.504611 2.638439 15 H 4.422148 4.285440 4.599173 3.485915 3.709253 16 H 3.832914 3.647643 4.427129 2.762110 2.449506 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 H 2.522457 1.077028 0.000000 14 C 3.218077 1.316102 2.072858 0.000000 15 H 4.120347 2.091847 2.416508 1.073385 0.000000 16 H 3.537705 2.092293 3.042281 1.074591 1.824839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051598 2.820617 0.617649 2 1 0 0.602270 2.618603 1.518036 3 1 0 -0.407340 3.788389 0.547303 4 6 0 -0.051598 1.930972 -0.346719 5 1 0 -0.612828 2.169084 -1.234589 6 6 0 0.549978 0.547720 -0.308973 7 1 0 1.165712 0.429325 0.574811 8 1 0 1.187500 0.403205 -1.177307 9 6 0 -0.549978 -0.547720 -0.308973 10 1 0 -1.165712 -0.429325 0.574811 11 1 0 -1.187500 -0.403205 -1.177307 12 6 0 0.051598 -1.930972 -0.346719 13 1 0 0.612828 -2.169084 -1.234589 14 6 0 -0.051598 -2.820617 0.617649 15 1 0 0.407340 -3.788389 0.547303 16 1 0 -0.602270 -2.618603 1.518036 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4111166 1.4221906 1.3776054 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2981143126 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -231.692602359 A.U. after 1 cycles NFock= 1 Conv=0.53D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D+01 2.43D+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= 1.09D+00 1.86D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-03 1.64D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.16D-04 5.02D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.09D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-07 1.19D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-08 3.37D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-10 6.75D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 1.19D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.85D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 3.95D-02 3.52D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.37D-03 7.62D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.00D-05 1.13D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.73D-07 5.41D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.53D-09 5.68D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.10D-11 6.94D-07. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.50D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 57.44 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51610 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46332 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33671 0.35885 0.36285 0.36850 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94998 0.97507 0.99922 1.01451 1.02002 Alpha virt. eigenvalues -- 1.08621 1.10571 1.12084 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28795 1.31660 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45483 1.47142 1.62022 1.64188 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79840 1.99836 2.14843 2.23394 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194353 0.399770 0.396081 0.545292 -0.040748 -0.079763 2 H 0.399770 0.468207 -0.021616 -0.054734 0.002314 -0.001870 3 H 0.396081 -0.021616 0.466460 -0.051322 -0.002133 0.002631 4 C 0.545292 -0.054734 -0.051322 5.269472 0.397883 0.272591 5 H -0.040748 0.002314 -0.002133 0.397883 0.460074 -0.040296 6 C -0.079763 -0.001870 0.002631 0.272591 -0.040296 5.464891 7 H 0.001736 0.002200 0.000057 -0.047377 0.002134 0.389217 8 H 0.000966 0.000057 -0.000062 -0.048093 -0.000489 0.385501 9 C 0.000819 0.000055 -0.000068 -0.081864 -0.000068 0.233652 10 H 0.000843 0.000055 -0.000009 0.000412 0.000191 -0.042672 11 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050091 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081864 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000068 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001736 0.000966 0.000819 0.000843 0.000192 -0.000035 2 H 0.002200 0.000057 0.000055 0.000055 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047377 -0.048093 -0.081864 0.000412 0.000340 0.004570 5 H 0.002134 -0.000489 -0.000068 0.000191 0.001576 -0.000063 6 C 0.389217 0.385501 0.233652 -0.042672 -0.050091 -0.081864 7 H 0.488039 -0.022515 -0.042672 -0.001120 0.003075 0.000412 8 H -0.022515 0.512164 -0.050091 0.003075 -0.000966 0.000340 9 C -0.042672 -0.050091 5.464891 0.389217 0.385501 0.272591 10 H -0.001120 0.003075 0.389217 0.488039 -0.022515 -0.047377 11 H 0.003075 -0.000966 0.385501 -0.022515 0.512164 -0.048093 12 C 0.000412 0.000340 0.272591 -0.047377 -0.048093 5.269472 13 H 0.000191 0.001576 -0.040296 0.002134 -0.000489 0.397883 14 C 0.000843 0.000192 -0.079763 0.001736 0.000966 0.545292 15 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051322 16 H 0.000055 0.000004 -0.001870 0.002200 0.000057 -0.054734 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000068 0.000819 -0.000068 0.000055 7 H 0.000191 0.000843 -0.000009 0.000055 8 H 0.001576 0.000192 0.000000 0.000004 9 C -0.040296 -0.079763 0.002631 -0.001870 10 H 0.002134 0.001736 0.000057 0.002200 11 H -0.000489 0.000966 -0.000062 0.000057 12 C 0.397883 0.545292 -0.051322 -0.054734 13 H 0.460074 -0.040748 -0.002133 0.002314 14 C -0.040748 5.194353 0.396081 0.399770 15 H -0.002133 0.396081 0.466460 -0.021616 16 H 0.002314 0.399770 -0.021616 0.468207 Mulliken charges: 1 1 C -0.419507 2 H 0.205562 3 H 0.209981 4 C -0.207070 5 H 0.219623 6 C -0.452665 7 H 0.225735 8 H 0.218342 9 C -0.452665 10 H 0.225735 11 H 0.218342 12 C -0.207070 13 H 0.219623 14 C -0.419507 15 H 0.209981 16 H 0.205562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003964 4 C 0.012552 6 C -0.008589 9 C -0.008589 12 C 0.012552 14 C -0.003964 APT charges: 1 1 C -0.144703 2 H 0.036700 3 H 0.031547 4 C 0.028398 5 H 0.010064 6 C 0.079467 7 H -0.017689 8 H -0.023785 9 C 0.079467 10 H -0.017689 11 H -0.023785 12 C 0.028398 13 H 0.010064 14 C -0.144703 15 H 0.031547 16 H 0.036700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076455 4 C 0.038462 6 C 0.037993 9 C 0.037993 12 C 0.038462 14 C -0.076455 Electronic spatial extent (au): = 894.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2020 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7767 YY= -39.1237 ZZ= -37.1291 XY= -1.8411 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7669 YY= -0.1139 ZZ= 1.8807 XY= -1.8411 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0802 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5312 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6134 XYZ= 5.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3736 YYYY= -982.7528 ZZZZ= -120.6775 XXXY= -10.8299 XXXZ= 0.0000 YYYX= -48.9505 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1924 XXZZ= -33.6351 YYZZ= -185.2473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9539 N-N= 2.132981143126D+02 E-N=-9.647769298610D+02 KE= 2.312829349768D+02 Symmetry A KE= 1.169398973544D+02 Symmetry B KE= 1.143430376225D+02 Exact polarizability: 36.296 -4.821 78.000 0.000 0.000 58.033 Approx polarizability: 32.323 -4.148 55.049 0.000 0.000 54.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8834 -0.9473 -0.0183 -0.0004 0.0029 1.1096 Low frequencies --- 76.4333 98.3068 109.0777 Diagonal vibrational polarizability: 3.8067912 1.6484860 1.5864956 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -35.7262755 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 B Frequencies -- 76.4332 98.3068 109.0777 Red. masses -- 2.8383 2.0419 2.4962 Frc consts -- 0.0098 0.0116 0.0175 IR Inten -- 0.0143 0.0035 0.1353 Raman Activ -- 10.9000 6.8409 2.7190 Depolar (P) -- 0.7333 0.7499 0.7500 Depolar (U) -- 0.8462 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.17 0.15 0.10 0.00 0.05 0.12 0.08 -0.04 2 1 -0.18 -0.34 0.19 0.35 0.01 -0.11 0.18 0.14 -0.06 3 1 -0.04 -0.16 0.27 0.04 -0.02 0.18 0.20 0.11 -0.12 4 6 0.07 0.00 -0.02 -0.13 0.00 0.07 -0.03 -0.03 0.08 5 1 0.19 0.15 -0.05 -0.37 -0.01 0.22 -0.08 -0.08 0.09 6 6 0.02 -0.02 -0.14 -0.04 0.04 -0.11 -0.10 -0.05 0.16 7 1 0.05 -0.10 -0.17 0.04 0.01 -0.17 -0.30 -0.11 0.29 8 1 -0.02 0.00 -0.17 -0.10 0.15 -0.17 0.10 -0.02 0.30 9 6 -0.02 0.02 -0.14 0.04 -0.04 -0.11 -0.10 -0.05 -0.16 10 1 -0.05 0.10 -0.17 -0.04 -0.01 -0.17 -0.30 -0.11 -0.29 11 1 0.02 0.00 -0.17 0.10 -0.15 -0.17 0.10 -0.02 -0.30 12 6 -0.07 0.00 -0.02 0.13 0.00 0.07 -0.03 -0.03 -0.08 13 1 -0.19 -0.15 -0.05 0.37 0.01 0.22 -0.08 -0.08 -0.09 14 6 0.06 0.17 0.15 -0.10 0.00 0.05 0.12 0.08 0.04 15 1 0.04 0.16 0.27 -0.04 0.02 0.18 0.20 0.11 0.12 16 1 0.18 0.34 0.19 -0.35 -0.01 -0.11 0.18 0.14 0.06 4 5 6 B A A Frequencies -- 245.3740 376.8602 467.8001 Red. masses -- 1.8924 2.7014 1.9816 Frc consts -- 0.0671 0.2260 0.2555 IR Inten -- 0.3167 0.0645 0.0030 Raman Activ -- 3.0017 9.6024 5.3005 Depolar (P) -- 0.7500 0.4960 0.3643 Depolar (U) -- 0.8571 0.6631 0.5341 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.15 0.06 -0.05 0.09 0.01 2 1 -0.19 -0.25 0.13 -0.23 0.04 0.17 0.00 0.38 0.04 3 1 0.28 0.07 0.02 0.19 0.24 -0.01 -0.28 -0.03 -0.16 4 6 0.07 0.07 -0.08 0.02 0.19 0.01 0.09 -0.03 0.10 5 1 0.33 0.25 -0.19 0.24 0.36 -0.09 -0.02 -0.12 0.14 6 6 -0.14 -0.02 -0.02 -0.05 0.09 -0.06 0.08 -0.05 -0.08 7 1 -0.15 -0.04 -0.01 -0.01 0.09 -0.09 0.20 -0.22 -0.19 8 1 -0.12 -0.11 0.01 -0.06 0.18 -0.08 -0.09 -0.01 -0.21 9 6 -0.14 -0.02 0.02 0.05 -0.09 -0.06 -0.08 0.05 -0.08 10 1 -0.15 -0.04 0.01 0.01 -0.09 -0.09 -0.20 0.22 -0.19 11 1 -0.12 -0.11 -0.01 0.06 -0.18 -0.08 0.09 0.01 -0.21 12 6 0.07 0.07 0.08 -0.02 -0.19 0.01 -0.09 0.03 0.10 13 1 0.33 0.25 0.19 -0.24 -0.36 -0.09 0.02 0.12 0.14 14 6 0.05 -0.04 -0.03 0.00 -0.15 0.06 0.05 -0.09 0.01 15 1 0.28 0.07 -0.02 -0.19 -0.24 -0.01 0.28 0.03 -0.16 16 1 -0.19 -0.25 -0.13 0.23 -0.04 0.17 0.00 -0.38 0.04 7 8 9 B A B Frequencies -- 478.4429 688.5426 741.1759 Red. masses -- 1.8388 1.5080 1.4860 Frc consts -- 0.2480 0.4212 0.4810 IR Inten -- 1.4712 7.3732 28.3384 Raman Activ -- 0.2329 15.0093 7.1825 Depolar (P) -- 0.7500 0.5233 0.7500 Depolar (U) -- 0.8571 0.6871 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 -0.01 0.02 0.03 0.01 -0.01 -0.02 2 1 -0.20 0.28 0.14 0.26 0.06 -0.13 -0.24 -0.18 0.10 3 1 -0.02 0.09 -0.27 -0.37 -0.13 0.30 0.45 0.18 -0.19 4 6 0.07 -0.03 0.10 0.06 0.10 -0.07 -0.11 -0.05 0.04 5 1 0.18 0.00 0.04 -0.20 0.01 0.07 0.15 0.03 -0.11 6 6 -0.03 -0.09 -0.04 0.06 0.03 0.00 0.06 0.03 0.01 7 1 0.16 -0.22 -0.19 -0.12 0.07 0.13 0.14 0.08 -0.04 8 1 -0.23 -0.02 -0.20 0.20 -0.09 0.13 0.01 0.21 -0.06 9 6 -0.03 -0.09 0.04 -0.06 -0.03 0.00 0.06 0.03 -0.01 10 1 0.16 -0.22 0.19 0.12 -0.07 0.13 0.14 0.08 0.04 11 1 -0.23 -0.02 0.20 -0.20 0.09 0.13 0.01 0.21 0.06 12 6 0.07 -0.03 -0.10 -0.06 -0.10 -0.07 -0.11 -0.05 -0.04 13 1 0.18 0.00 -0.04 0.20 -0.01 0.07 0.15 0.03 0.11 14 6 -0.03 0.10 0.00 0.01 -0.02 0.03 0.01 -0.01 0.02 15 1 -0.02 0.09 0.27 0.37 0.13 0.30 0.45 0.18 0.19 16 1 -0.20 0.28 -0.14 -0.26 -0.06 -0.13 -0.24 -0.18 -0.10 10 11 12 A B A Frequencies -- 859.6354 971.5920 1032.3480 Red. masses -- 1.2352 3.2595 2.0690 Frc consts -- 0.5378 1.8129 1.2992 IR Inten -- 0.7607 0.3438 0.4116 Raman Activ -- 0.3403 0.5516 7.5734 Depolar (P) -- 0.0212 0.7500 0.2218 Depolar (U) -- 0.0416 0.8571 0.3631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 -0.12 -0.04 0.05 -0.08 -0.01 2 1 0.05 -0.11 -0.07 -0.01 0.18 0.05 -0.01 0.27 0.10 3 1 -0.04 -0.01 0.15 -0.16 -0.24 -0.35 -0.31 -0.26 -0.26 4 6 0.01 0.03 -0.04 0.10 -0.12 0.05 0.09 -0.04 0.01 5 1 -0.02 -0.06 -0.04 0.08 -0.13 0.06 0.04 0.09 0.07 6 6 0.01 0.02 0.08 -0.10 0.22 0.03 -0.12 0.13 0.01 7 1 0.43 0.11 -0.20 -0.03 0.12 -0.04 -0.04 0.27 -0.02 8 1 -0.40 -0.08 -0.21 -0.20 0.26 -0.04 -0.11 0.18 0.00 9 6 -0.01 -0.02 0.08 -0.10 0.22 -0.03 0.12 -0.13 0.01 10 1 -0.43 -0.11 -0.20 -0.03 0.12 0.04 0.04 -0.27 -0.02 11 1 0.40 0.08 -0.21 -0.20 0.26 0.04 0.11 -0.18 0.00 12 6 -0.01 -0.03 -0.04 0.10 -0.12 -0.05 -0.09 0.04 0.01 13 1 0.02 0.06 -0.04 0.08 -0.13 -0.06 -0.04 -0.09 0.07 14 6 0.01 0.00 -0.01 0.03 -0.12 0.04 -0.05 0.08 -0.01 15 1 0.04 0.01 0.15 -0.16 -0.24 0.35 0.31 0.26 -0.26 16 1 -0.05 0.11 -0.07 -0.01 0.18 -0.05 0.01 -0.27 0.10 13 14 15 A B B Frequencies -- 1063.4433 1069.3276 1112.4528 Red. masses -- 3.5421 1.2852 1.2390 Frc consts -- 2.3601 0.8658 0.9034 IR Inten -- 4.9897 7.3732 122.3866 Raman Activ -- 26.6383 0.1174 0.5312 Depolar (P) -- 0.4478 0.7500 0.7500 Depolar (U) -- 0.6186 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.02 -0.03 0.04 -0.09 -0.03 0.04 2 1 -0.02 -0.09 -0.03 -0.07 0.27 0.15 0.48 0.19 -0.26 3 1 0.24 0.08 -0.10 0.03 -0.04 -0.31 0.27 0.12 -0.12 4 6 -0.01 -0.05 0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 5 1 0.07 -0.15 -0.04 -0.09 0.25 0.11 0.19 0.06 -0.10 6 6 0.25 0.22 -0.01 0.01 -0.01 -0.10 0.00 0.00 0.00 7 1 0.18 0.19 0.04 -0.22 0.22 0.10 0.00 -0.02 0.00 8 1 0.27 0.36 -0.01 0.25 -0.16 0.11 -0.02 0.00 -0.01 9 6 -0.25 -0.22 -0.01 0.01 -0.01 0.10 0.00 0.00 0.00 10 1 -0.18 -0.19 0.04 -0.22 0.22 -0.10 0.00 -0.02 0.00 11 1 -0.27 -0.36 -0.01 0.25 -0.16 -0.11 -0.02 0.00 0.01 12 6 0.01 0.05 0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 13 1 -0.07 0.15 -0.04 -0.09 0.25 -0.11 0.19 0.06 0.10 14 6 0.01 0.03 -0.01 0.02 -0.03 -0.04 -0.09 -0.03 -0.04 15 1 -0.24 -0.08 -0.10 0.03 -0.04 0.31 0.27 0.12 0.12 16 1 0.02 0.09 -0.03 -0.07 0.27 -0.15 0.48 0.19 0.26 16 17 18 A A B Frequencies -- 1112.7706 1160.4816 1167.1902 Red. masses -- 1.2408 1.1656 1.2166 Frc consts -- 0.9052 0.9249 0.9765 IR Inten -- 25.8265 1.1212 4.4726 Raman Activ -- 2.4597 6.0039 2.1117 Depolar (P) -- 0.7068 0.7462 0.7500 Depolar (U) -- 0.8282 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 0.02 0.03 -0.03 -0.05 -0.01 0.02 2 1 -0.48 -0.23 0.24 0.12 -0.08 -0.12 -0.10 -0.08 0.04 3 1 -0.24 -0.10 0.15 -0.27 -0.09 0.27 0.33 0.15 -0.13 4 6 -0.01 0.00 0.01 -0.04 -0.03 0.04 0.07 0.03 -0.03 5 1 -0.19 -0.10 0.09 0.44 0.03 -0.24 -0.45 -0.24 0.23 6 6 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 7 1 0.01 0.00 0.00 -0.04 -0.14 0.00 0.02 -0.03 -0.01 8 1 0.04 0.02 0.01 0.00 0.17 -0.01 -0.03 -0.05 0.00 9 6 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 10 1 -0.01 0.00 0.00 0.04 0.14 0.00 0.02 -0.03 0.01 11 1 -0.04 -0.02 0.01 0.00 -0.17 -0.01 -0.03 -0.05 0.00 12 6 0.01 0.00 0.01 0.04 0.03 0.04 0.07 0.03 0.03 13 1 0.19 0.10 0.09 -0.44 -0.03 -0.24 -0.45 -0.24 -0.23 14 6 -0.08 -0.04 -0.04 -0.02 -0.03 -0.03 -0.05 -0.01 -0.02 15 1 0.24 0.10 0.15 0.27 0.09 0.27 0.33 0.15 0.13 16 1 0.48 0.23 0.24 -0.12 0.08 -0.12 -0.10 -0.08 -0.04 19 20 21 A B A Frequencies -- 1205.1594 1293.8419 1379.9567 Red. masses -- 1.4976 1.8855 1.3471 Frc consts -- 1.2815 1.8597 1.5114 IR Inten -- 0.3551 3.6132 0.4559 Raman Activ -- 8.9009 4.1836 3.9860 Depolar (P) -- 0.3596 0.7500 0.5747 Depolar (U) -- 0.5289 0.8571 0.7300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 -0.03 0.07 -0.02 -0.02 0.05 -0.01 2 1 0.03 -0.24 -0.12 0.01 -0.25 -0.11 0.01 -0.10 -0.05 3 1 0.16 0.13 0.16 0.10 0.15 0.28 0.06 0.10 0.19 4 6 0.10 -0.01 0.01 0.04 -0.08 0.08 0.03 -0.07 0.05 5 1 -0.14 -0.40 0.06 0.15 -0.29 -0.04 0.09 -0.09 0.01 6 6 -0.08 0.03 0.00 -0.02 0.05 -0.13 -0.03 0.02 -0.06 7 1 -0.10 -0.21 -0.02 -0.30 0.07 0.08 -0.04 0.49 0.01 8 1 -0.01 0.31 0.00 0.20 -0.12 0.07 0.01 -0.40 0.03 9 6 0.08 -0.03 0.00 -0.02 0.05 0.13 0.03 -0.02 -0.06 10 1 0.10 0.21 -0.02 -0.30 0.07 -0.08 0.04 -0.49 0.01 11 1 0.01 -0.31 0.00 0.20 -0.12 -0.07 -0.01 0.40 0.03 12 6 -0.10 0.01 0.01 0.04 -0.08 -0.08 -0.03 0.07 0.05 13 1 0.14 0.40 0.06 0.15 -0.29 0.04 -0.09 0.09 0.01 14 6 0.05 -0.02 -0.02 -0.03 0.07 0.02 0.02 -0.05 -0.01 15 1 -0.16 -0.13 0.16 0.10 0.15 -0.28 -0.06 -0.10 0.19 16 1 -0.03 0.24 -0.12 0.01 -0.25 0.11 -0.01 0.10 -0.05 22 23 24 B B A Frequencies -- 1429.4084 1443.6060 1465.6942 Red. masses -- 1.2780 1.1025 1.2703 Frc consts -- 1.5384 1.3537 1.6079 IR Inten -- 0.1594 0.0110 0.2590 Raman Activ -- 4.3170 48.8890 23.1469 Depolar (P) -- 0.7500 0.7500 0.1796 Depolar (U) -- 0.8571 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.01 0.02 0.03 -0.04 0.00 -0.08 2 1 0.03 -0.06 -0.06 -0.01 0.11 0.07 0.03 -0.27 -0.18 3 1 -0.01 0.02 0.08 0.02 0.04 0.08 -0.01 0.00 -0.01 4 6 0.05 -0.01 0.01 -0.01 -0.02 -0.01 0.04 -0.02 0.05 5 1 -0.05 0.13 0.10 0.06 -0.19 -0.10 -0.09 0.53 0.29 6 6 -0.04 -0.08 0.00 -0.01 -0.01 0.04 0.01 0.00 0.01 7 1 0.07 0.41 -0.02 0.18 0.51 -0.02 0.01 -0.05 0.01 8 1 0.12 0.51 0.01 -0.15 -0.33 -0.01 0.00 0.03 0.00 9 6 -0.04 -0.08 0.00 -0.01 -0.01 -0.04 -0.01 0.00 0.01 10 1 0.07 0.41 0.02 0.18 0.51 0.02 -0.01 0.05 0.01 11 1 0.12 0.51 -0.01 -0.15 -0.33 0.01 0.00 -0.03 0.00 12 6 0.05 -0.01 -0.01 -0.01 -0.02 0.01 -0.04 0.02 0.05 13 1 -0.05 0.13 -0.10 0.06 -0.19 0.10 0.09 -0.53 0.29 14 6 -0.02 0.01 0.02 0.01 0.02 -0.03 0.04 0.00 -0.08 15 1 -0.01 0.02 -0.08 0.02 0.04 -0.08 0.01 0.00 -0.01 16 1 0.03 -0.06 0.06 -0.01 0.11 -0.07 -0.03 0.27 -0.18 25 26 27 B A A Frequencies -- 1473.9000 1497.7843 1613.6928 Red. masses -- 1.2563 1.3145 1.1779 Frc consts -- 1.6079 1.7375 1.8072 IR Inten -- 0.7548 2.2528 2.8276 Raman Activ -- 3.0443 11.7746 25.9010 Depolar (P) -- 0.7500 0.5593 0.3634 Depolar (U) -- 0.8571 0.7174 0.5331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 0.02 -0.24 -0.15 0.02 0.04 0.00 -0.10 0.38 0.14 3 1 0.01 0.02 0.01 0.00 0.01 0.06 0.17 0.12 0.43 4 6 0.02 -0.03 0.06 0.01 0.00 -0.01 0.01 -0.07 -0.05 5 1 -0.06 0.48 0.25 -0.01 0.03 0.01 -0.06 0.18 0.06 6 6 0.01 0.02 0.03 0.00 -0.12 0.00 0.01 0.01 0.01 7 1 0.09 0.08 -0.01 0.17 0.44 -0.04 -0.10 -0.06 0.08 8 1 -0.11 -0.31 0.00 0.17 0.48 0.02 -0.12 0.07 -0.09 9 6 0.01 0.02 -0.03 0.00 0.12 0.00 -0.01 -0.01 0.01 10 1 0.09 0.08 0.01 -0.17 -0.44 -0.04 0.10 0.06 0.08 11 1 -0.11 -0.31 0.00 -0.17 -0.48 0.02 0.12 -0.07 -0.09 12 6 0.02 -0.03 -0.06 -0.01 0.00 -0.01 -0.01 0.07 -0.05 13 1 -0.06 0.48 -0.25 0.01 -0.03 0.01 0.06 -0.18 0.06 14 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.02 15 1 0.01 0.02 -0.01 0.00 -0.01 0.06 -0.17 -0.12 0.43 16 1 0.02 -0.24 0.15 -0.02 -0.04 0.00 0.10 -0.38 0.14 28 29 30 B A B Frequencies -- 1616.4506 1646.5640 1655.9400 Red. masses -- 1.1780 1.0883 1.0989 Frc consts -- 1.8136 1.7385 1.7755 IR Inten -- 0.0530 2.9743 11.4192 Raman Activ -- 12.7421 21.5319 0.8795 Depolar (P) -- 0.7500 0.7446 0.7500 Depolar (U) -- 0.8571 0.8536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.10 -0.39 -0.14 0.02 -0.10 -0.03 0.01 -0.07 -0.02 3 1 -0.17 -0.12 -0.44 -0.04 -0.03 -0.11 -0.03 -0.02 -0.08 4 6 -0.01 0.07 0.04 0.00 0.02 0.01 0.00 0.01 0.01 5 1 0.05 -0.19 -0.06 0.00 -0.05 -0.01 -0.01 -0.02 0.00 6 6 -0.01 -0.02 -0.01 0.05 -0.03 0.00 0.06 -0.02 0.00 7 1 0.08 0.09 -0.05 -0.37 0.15 0.29 -0.37 0.13 0.30 8 1 0.08 -0.06 0.06 -0.35 0.10 -0.30 -0.37 0.08 -0.31 9 6 -0.01 -0.02 0.01 -0.05 0.03 0.00 0.06 -0.02 0.00 10 1 0.08 0.09 0.05 0.37 -0.15 0.29 -0.37 0.13 -0.30 11 1 0.08 -0.06 -0.06 0.35 -0.10 -0.30 -0.37 0.08 0.31 12 6 -0.01 0.07 -0.04 0.00 -0.02 0.01 0.00 0.01 -0.01 13 1 0.05 -0.19 0.06 0.00 0.05 -0.01 -0.01 -0.02 0.00 14 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.17 -0.12 0.44 0.04 0.03 -0.11 -0.03 -0.02 0.08 16 1 0.10 -0.39 0.14 -0.02 0.10 -0.03 0.01 -0.07 0.02 31 32 33 A B A Frequencies -- 1855.9914 1858.1547 3191.8430 Red. masses -- 3.9978 4.0666 1.0608 Frc consts -- 8.1138 8.2727 6.3675 IR Inten -- 6.4123 10.1634 9.2333 Raman Activ -- 46.1228 7.1622 129.9507 Depolar (P) -- 0.1044 0.7500 0.1051 Depolar (U) -- 0.1890 0.8571 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.18 -0.02 -0.17 -0.18 0.00 0.00 0.00 2 1 0.16 -0.34 0.02 -0.16 0.34 -0.02 0.00 0.00 0.01 3 1 -0.18 0.08 -0.27 0.18 -0.09 0.27 0.00 0.00 0.00 4 6 0.00 -0.21 -0.18 0.00 0.21 0.18 0.00 0.00 0.00 5 1 -0.12 0.26 -0.02 0.12 -0.26 0.02 -0.01 0.00 -0.02 6 6 0.00 0.02 0.02 0.00 -0.04 -0.02 0.04 -0.01 -0.02 7 1 0.03 -0.09 -0.02 -0.01 0.13 0.02 -0.17 0.03 -0.27 8 1 -0.02 0.12 -0.01 0.02 -0.09 0.01 -0.36 0.08 0.51 9 6 0.00 -0.02 0.02 0.00 -0.04 0.02 -0.04 0.01 -0.02 10 1 -0.03 0.09 -0.02 -0.01 0.13 -0.02 0.17 -0.03 -0.27 11 1 0.02 -0.12 -0.01 0.02 -0.09 -0.01 0.36 -0.08 0.51 12 6 0.00 0.21 -0.18 0.00 0.21 -0.18 0.00 0.00 0.00 13 1 0.12 -0.26 -0.02 0.12 -0.26 -0.02 0.01 0.00 -0.02 14 6 -0.02 -0.17 0.18 -0.02 -0.17 0.18 0.00 0.00 0.00 15 1 0.18 -0.08 -0.27 0.18 -0.09 -0.27 0.00 0.00 0.00 16 1 -0.16 0.34 0.02 -0.16 0.34 0.02 0.00 0.00 0.01 34 35 36 B B A Frequencies -- 3194.1110 3238.4607 3258.5513 Red. masses -- 1.0685 1.0920 1.1003 Frc consts -- 6.4225 6.7475 6.8836 IR Inten -- 40.6024 7.0053 17.1002 Raman Activ -- 51.8628 74.3465 9.9585 Depolar (P) -- 0.7500 0.7500 0.2201 Depolar (U) -- 0.8571 0.8571 0.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.02 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 -0.01 -0.04 0.02 -0.07 0.08 -0.03 0.12 6 6 0.04 -0.01 -0.03 -0.02 0.00 -0.06 0.01 0.00 0.06 7 1 -0.09 0.02 -0.16 0.38 -0.07 0.56 -0.35 0.06 -0.51 8 1 -0.39 0.09 0.55 -0.11 0.03 0.13 0.18 -0.04 -0.23 9 6 0.04 -0.01 0.03 -0.02 0.00 0.06 -0.01 0.00 0.06 10 1 -0.09 0.02 0.16 0.38 -0.07 -0.56 0.35 -0.06 -0.51 11 1 -0.39 0.09 -0.55 -0.11 0.03 -0.13 -0.18 0.04 -0.23 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 0.00 0.00 0.01 -0.04 0.02 0.07 -0.08 0.03 0.12 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 16 1 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 0.01 0.02 37 38 39 B A B Frequencies -- 3302.5984 3303.5301 3315.6102 Red. masses -- 1.0719 1.0715 1.0817 Frc consts -- 6.8880 6.8900 7.0065 IR Inten -- 7.1829 37.8201 11.6808 Raman Activ -- 13.0784 38.5981 50.3660 Depolar (P) -- 0.7500 0.6666 0.7500 Depolar (U) -- 0.8571 0.8000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.01 0.02 0.04 2 1 0.14 -0.05 0.22 0.14 -0.06 0.23 -0.25 0.10 -0.41 3 1 -0.15 0.30 -0.03 -0.15 0.31 -0.03 0.13 -0.27 0.03 4 6 -0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.00 -0.03 5 1 0.29 -0.12 0.46 0.28 -0.12 0.44 0.21 -0.09 0.33 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.04 -0.01 0.06 0.07 -0.01 0.09 0.01 0.00 0.02 8 1 -0.01 0.01 0.02 -0.05 0.01 0.06 -0.01 0.01 0.01 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.04 -0.01 -0.06 -0.07 0.01 0.09 0.01 0.00 -0.02 11 1 -0.01 0.01 -0.02 0.05 -0.01 0.06 -0.01 0.01 -0.01 12 6 -0.02 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.03 13 1 0.29 -0.12 -0.46 -0.28 0.12 0.44 0.21 -0.09 -0.33 14 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.01 0.02 -0.04 15 1 -0.15 0.30 0.03 0.15 -0.31 -0.03 0.13 -0.27 -0.03 16 1 0.14 -0.05 -0.22 -0.14 0.06 0.23 -0.25 0.10 0.41 40 41 42 A B A Frequencies -- 3316.1047 3385.6704 3385.8631 Red. masses -- 1.0829 1.1140 1.1140 Frc consts -- 7.0163 7.5236 7.5242 IR Inten -- 0.4461 34.3456 10.6894 Raman Activ -- 207.1493 8.8882 140.0268 Depolar (P) -- 0.0641 0.7500 0.5721 Depolar (U) -- 0.1205 0.8571 0.7278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.04 -0.05 0.03 -0.04 0.05 -0.03 2 1 0.25 -0.09 0.40 -0.22 0.07 -0.36 0.22 -0.07 0.36 3 1 -0.13 0.26 -0.02 -0.23 0.49 -0.03 0.23 -0.49 0.03 4 6 0.02 0.00 0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 5 1 -0.22 0.09 -0.34 -0.06 0.02 -0.10 0.06 -0.02 0.10 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.02 8 1 0.03 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.02 11 1 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 0.22 -0.09 -0.34 -0.06 0.02 0.10 -0.06 0.02 0.10 14 6 0.01 0.02 -0.04 0.04 -0.05 -0.03 0.04 -0.05 -0.03 15 1 0.13 -0.26 -0.02 -0.23 0.49 0.03 -0.23 0.49 0.03 16 1 -0.25 0.09 0.40 -0.22 0.07 0.36 -0.22 0.07 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 145.413281268.986841310.05669 X 0.02360 0.00000 0.99972 Y 0.99972 0.00000 -0.02360 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.59564 0.06825 0.06611 Rotational constants (GHZ): 12.41112 1.42219 1.37761 Zero-point vibrational energy 401704.5 (Joules/Mol) 96.00967 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.97 141.44 156.94 353.04 542.22 (Kelvin) 673.06 688.37 990.66 1066.39 1236.82 1397.90 1485.32 1530.06 1538.52 1600.57 1601.03 1669.67 1679.32 1733.95 1861.55 1985.45 2056.60 2077.02 2108.80 2120.61 2154.97 2321.74 2325.71 2369.04 2382.53 2670.35 2673.47 4592.34 4595.61 4659.42 4688.32 4751.70 4753.04 4770.42 4771.13 4871.22 4871.50 Zero-point correction= 0.153001 (Hartree/Particle) Thermal correction to Energy= 0.159957 Thermal correction to Enthalpy= 0.160901 Thermal correction to Gibbs Free Energy= 0.122302 Sum of electronic and zero-point Energies= -231.539601 Sum of electronic and thermal Energies= -231.532645 Sum of electronic and thermal Enthalpies= -231.531701 Sum of electronic and thermal Free Energies= -231.570301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.375 23.383 81.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.605 Vibrational 98.597 17.422 16.505 Vibration 1 0.599 1.965 3.980 Vibration 2 0.604 1.950 3.488 Vibration 3 0.606 1.942 3.285 Vibration 4 0.660 1.770 1.764 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.321 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.556194D-56 -56.254774 -129.531404 Total V=0 0.132044D+15 14.120720 32.514159 Vib (Bot) 0.216240D-68 -68.665063 -158.107151 Vib (Bot) 1 0.269588D+01 0.430701 0.991725 Vib (Bot) 2 0.208830D+01 0.319793 0.736351 Vib (Bot) 3 0.187804D+01 0.273704 0.630226 Vib (Bot) 4 0.797135D+00 -0.098468 -0.226732 Vib (Bot) 5 0.480819D+00 -0.318019 -0.732265 Vib (Bot) 6 0.361237D+00 -0.442208 -1.018222 Vib (Bot) 7 0.350031D+00 -0.455894 -1.049734 Vib (V=0) 0.513370D+02 1.710430 3.938411 Vib (V=0) 1 0.324185D+01 0.510794 1.176146 Vib (V=0) 2 0.264733D+01 0.422807 0.973550 Vib (V=0) 3 0.244345D+01 0.388004 0.893413 Vib (V=0) 4 0.144097D+01 0.158655 0.365316 Vib (V=0) 5 0.119368D+01 0.076887 0.177038 Vib (V=0) 6 0.111684D+01 0.047991 0.110503 Vib (V=0) 7 0.111035D+01 0.045458 0.104671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.880019D+05 4.944492 11.385114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002817 0.000025915 -0.000013256 2 1 -0.000002889 -0.000015685 -0.000000963 3 1 -0.000000055 -0.000000791 0.000004579 4 6 0.000017153 -0.000021782 0.000018492 5 1 -0.000007338 -0.000003594 0.000000004 6 6 -0.000024959 -0.000008529 -0.000022319 7 1 0.000003093 -0.000001674 -0.000002710 8 1 -0.000004595 0.000003530 -0.000003687 9 6 0.000028848 0.000013374 0.000013519 10 1 -0.000001232 0.000003993 -0.000001500 11 1 0.000006718 -0.000000884 -0.000001118 12 6 -0.000030663 0.000004948 0.000012080 13 1 0.000004256 -0.000000246 0.000006970 14 6 0.000014152 -0.000004771 -0.000025144 15 1 -0.000002917 -0.000002912 0.000002146 16 1 -0.000002390 0.000009107 0.000012909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030663 RMS 0.000012197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034331 RMS 0.000006814 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00215 0.00222 0.00316 0.02433 0.02438 Eigenvalues --- 0.03698 0.03714 0.04578 0.05145 0.05180 Eigenvalues --- 0.05228 0.05270 0.05347 0.08903 0.09240 Eigenvalues --- 0.12200 0.12759 0.12839 0.13662 0.14034 Eigenvalues --- 0.15038 0.15771 0.16499 0.18849 0.19809 Eigenvalues --- 0.20648 0.24628 0.29023 0.32253 0.33705 Eigenvalues --- 0.36259 0.36596 0.37511 0.37725 0.38846 Eigenvalues --- 0.38867 0.39529 0.39542 0.39954 0.39962 Eigenvalues --- 0.74209 0.74306 Angle between quadratic step and forces= 58.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025844 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.27D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48707 0.00001 0.00000 0.00002 0.00002 2.48709 R4 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R5 2.85136 -0.00002 0.00000 -0.00006 -0.00006 2.85130 R6 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774 R7 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R8 2.93358 0.00003 0.00000 0.00013 0.00013 2.93371 R9 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774 R10 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R11 2.85136 -0.00002 0.00000 -0.00006 -0.00006 2.85130 R12 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R13 2.48707 0.00001 0.00000 0.00002 0.00002 2.48709 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A2 2.12594 0.00000 0.00000 0.00001 0.00001 2.12594 A3 2.12694 -0.00001 0.00000 -0.00004 -0.00004 2.12690 A4 2.08917 0.00000 0.00000 -0.00004 -0.00004 2.08913 A5 2.17742 0.00000 0.00000 0.00001 0.00001 2.17743 A6 2.01646 0.00001 0.00000 0.00003 0.00003 2.01649 A7 1.92528 0.00000 0.00000 0.00004 0.00004 1.92533 A8 1.91321 -0.00001 0.00000 -0.00003 -0.00003 1.91318 A9 1.94379 0.00000 0.00000 0.00001 0.00001 1.94380 A10 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A11 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A12 1.89841 0.00000 0.00000 -0.00003 -0.00003 1.89839 A13 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A14 1.89841 0.00000 0.00000 -0.00003 -0.00003 1.89839 A15 1.94379 0.00000 0.00000 0.00001 0.00001 1.94380 A16 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A17 1.92528 0.00000 0.00000 0.00004 0.00004 1.92533 A18 1.91321 -0.00001 0.00000 -0.00003 -0.00003 1.91318 A19 2.01646 0.00001 0.00000 0.00003 0.00003 2.01649 A20 2.17742 0.00000 0.00000 0.00001 0.00001 2.17743 A21 2.08917 0.00000 0.00000 -0.00004 -0.00004 2.08913 A22 2.12694 -0.00001 0.00000 -0.00004 -0.00004 2.12690 A23 2.12594 0.00000 0.00000 0.00001 0.00001 2.12594 A24 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 D1 3.14062 0.00001 0.00000 0.00027 0.00027 3.14090 D2 0.01762 0.00001 0.00000 0.00032 0.00032 0.01794 D3 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D4 -3.12663 0.00000 0.00000 0.00005 0.00005 -3.12658 D5 -0.10555 0.00000 0.00000 0.00011 0.00011 -0.10543 D6 -2.17222 0.00000 0.00000 0.00010 0.00010 -2.17212 D7 2.00925 0.00000 0.00000 0.00015 0.00015 2.00940 D8 3.05394 0.00000 0.00000 0.00016 0.00016 3.05411 D9 0.98727 0.00000 0.00000 0.00015 0.00015 0.98742 D10 -1.11444 0.00000 0.00000 0.00019 0.00019 -1.11425 D11 -1.06719 0.00000 0.00000 -0.00019 -0.00019 -1.06739 D12 0.97746 0.00000 0.00000 -0.00021 -0.00021 0.97725 D13 3.08786 -0.00001 0.00000 -0.00025 -0.00025 3.08761 D14 1.06094 0.00000 0.00000 -0.00014 -0.00014 1.06080 D15 3.10559 0.00000 0.00000 -0.00015 -0.00015 3.10544 D16 -1.06719 0.00000 0.00000 -0.00019 -0.00019 -1.06739 D17 3.10559 0.00000 0.00000 -0.00015 -0.00015 3.10544 D18 -1.13295 0.00000 0.00000 -0.00016 -0.00016 -1.13310 D19 0.97746 0.00000 0.00000 -0.00021 -0.00021 0.97725 D20 -1.11444 0.00000 0.00000 0.00019 0.00019 -1.11425 D21 2.00925 0.00000 0.00000 0.00015 0.00015 2.00940 D22 3.05394 0.00000 0.00000 0.00016 0.00016 3.05411 D23 -0.10555 0.00000 0.00000 0.00011 0.00011 -0.10543 D24 0.98727 0.00000 0.00000 0.00015 0.00015 0.98742 D25 -2.17222 0.00000 0.00000 0.00010 0.00010 -2.17212 D26 -3.12663 0.00000 0.00000 0.00005 0.00005 -3.12658 D27 0.01762 0.00001 0.00000 0.00032 0.00032 0.01794 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D29 3.14062 0.00001 0.00000 0.00027 0.00027 3.14090 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.438524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3281 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8072 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8645 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7006 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7572 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5344 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3107 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6189 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3709 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.684 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9972 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.771 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9972 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.771 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3709 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.684 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3107 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6189 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5344 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7572 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7006 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8645 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8072 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3281 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9444 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0096 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2079 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1427 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.0473 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.4588 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1217 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.9781 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.5666 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8529 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -61.1456 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 56.0041 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9214 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 60.7874 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9372 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1456 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9372 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.9131 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 56.0041 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8529 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1217 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.9781 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0473 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.5666 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.4588 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1427 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0096 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2079 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|YC8512|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-5.675479916,1.2554141633,1.4703863605|H,-5.0 109565825,1.1941550169,0.6281266686|H,-6.691948099,1.5256810089,1.2561 344126|C,-5.2656252454,1.0095801285,2.6966443552|H,-5.9606846045,1.081 9147898,3.5161865321|C,-3.8512988356,0.6432532658,3.0737257938|H,-3.24 78748005,0.5077792717,2.1839249139|H,-3.8508955334,-0.2968399643,3.619 2044007|C,-3.2015940514,1.7371652641,3.9631799684|H,-3.1669304679,2.66 77254039,3.4090359103|H,-3.8289302955,1.896071582,4.8364040941|C,-1.81 45197951,1.3368809806,4.4019310085|H,-1.7604983701,0.4657839465,5.0330 101148|C,-0.7083962342,1.9586295981,4.0525841639|H,0.2572820574,1.6250 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 14:00:23 2016.