Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3004. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_ modredundant_derivative.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27543 1.44656 0. H -1.28063 1.83049 0. C 0.27543 1.06496 1.20788 H -0.19022 1.3626 2.12907 H 1.32819 0.86845 1.27471 C 0.27543 1.06496 -1.20788 H 1.32819 0.86845 -1.27471 H -0.19022 1.3626 -2.12907 C 0.27543 -1.44656 0. H 1.28063 -1.83049 0. C -0.27543 -1.06496 1.20788 H 0.19022 -1.3626 2.12907 H -1.32819 -0.86845 1.27471 C -0.27543 -1.06496 -1.20788 H -1.32819 -0.86845 -1.27471 H 0.19022 -1.3626 -2.12907 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.073 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.073 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.073 estimate D2E/DX2 ! ! R15 R(14,15) 1.073 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1064 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1064 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.958 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0298 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7561 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6485 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9996 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.1899 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.9199 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7561 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0298 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.6485 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9996 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.9199 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.1899 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1064 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1064 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.958 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.6485 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.1899 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.9199 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0298 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7561 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9996 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.6485 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.9199 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.1899 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7561 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0298 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9996 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4355 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6545 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 92.1466 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7373 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0437 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -72.1552 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 167.6545 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 14.4355 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -92.1466 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -28.0437 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.7373 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 72.1552 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 55.0054 estimate D2E/DX2 ! ! D14 D(1,3,11,12) 177.8073 estimate D2E/DX2 ! ! D15 D(1,3,11,13) -66.0763 estimate D2E/DX2 ! ! D16 D(4,3,11,9) 177.8073 estimate D2E/DX2 ! ! D17 D(4,3,11,12) -59.3907 estimate D2E/DX2 ! ! D18 D(4,3,11,13) 56.7257 estimate D2E/DX2 ! ! D19 D(5,3,11,9) -66.0763 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 56.7257 estimate D2E/DX2 ! ! D21 D(5,3,11,13) 172.8421 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -55.0054 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 66.0763 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -177.8073 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 66.0763 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -172.8421 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.7257 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -177.8073 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.7257 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 59.3907 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 92.1466 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -14.4355 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.6545 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -72.1552 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.7373 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 28.0437 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -92.1466 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 167.6545 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 14.4355 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 72.1552 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -28.0437 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 178.7373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275428 1.446559 0.000000 2 1 0 -1.280631 1.830492 0.000000 3 6 0 0.275428 1.064959 1.207884 4 1 0 -0.190216 1.362596 2.129070 5 1 0 1.328185 0.868454 1.274710 6 6 0 0.275428 1.064959 -1.207884 7 1 0 1.328185 0.868454 -1.274710 8 1 0 -0.190216 1.362596 -2.129070 9 6 0 0.275428 -1.446559 0.000000 10 1 0 1.280631 -1.830492 0.000000 11 6 0 -0.275428 -1.064959 1.207884 12 1 0 0.190216 -1.362596 2.129070 13 1 0 -1.328185 -0.868454 1.274710 14 6 0 -0.275428 -1.064959 -1.207884 15 1 0 -1.328185 -0.868454 -1.274710 16 1 0 0.190216 -1.362596 -2.129070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.381320 2.113373 0.000000 4 H 2.132428 2.437390 1.074242 0.000000 5 H 2.128537 3.058811 1.073023 1.810980 0.000000 6 C 1.381320 2.113373 2.415769 3.382407 2.703736 7 H 2.128537 3.058811 2.703736 3.759713 2.549420 8 H 2.132428 2.437390 3.382407 4.258140 3.759713 9 C 2.945092 3.627724 2.786881 3.555434 2.844726 10 H 3.627724 4.467982 3.294398 4.110005 2.985206 11 C 2.786881 3.294398 2.199999 2.597859 2.512793 12 H 3.555434 4.110005 2.597859 2.751618 2.646222 13 H 2.844726 2.985206 2.512793 2.646222 3.173823 14 C 2.786881 3.294398 3.267405 4.127415 3.531705 15 H 2.844726 2.985206 3.531705 4.225906 4.070958 16 H 3.555434 4.110005 4.127415 5.069828 4.225906 6 7 8 9 10 6 C 0.000000 7 H 1.073023 0.000000 8 H 1.074242 1.810980 0.000000 9 C 2.786881 2.844726 3.555434 0.000000 10 H 3.294398 2.985206 4.110005 1.076028 0.000000 11 C 3.267405 3.531705 4.127415 1.381320 2.113373 12 H 4.127415 4.225906 5.069828 2.132428 2.437390 13 H 3.531705 4.070958 4.225906 2.128537 3.058811 14 C 2.199999 2.512793 2.597859 1.381320 2.113373 15 H 2.512793 3.173823 2.646222 2.128537 3.058811 16 H 2.597859 2.646222 2.751618 2.132428 2.437390 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073023 1.810980 0.000000 14 C 2.415769 3.382407 2.703736 0.000000 15 H 2.703736 3.759713 2.549420 1.073023 0.000000 16 H 3.382407 4.258140 3.759713 1.074242 1.810980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275428 1.446559 0.000000 2 1 0 -1.280631 1.830492 0.000000 3 6 0 0.275428 1.064959 1.207884 4 1 0 -0.190216 1.362596 2.129070 5 1 0 1.328185 0.868454 1.274710 6 6 0 0.275428 1.064959 -1.207884 7 1 0 1.328185 0.868454 -1.274710 8 1 0 -0.190216 1.362596 -2.129070 9 6 0 0.275428 -1.446559 0.000000 10 1 0 1.280631 -1.830492 0.000000 11 6 0 -0.275428 -1.064959 1.207884 12 1 0 0.190216 -1.362596 2.129070 13 1 0 -1.328185 -0.868454 1.274710 14 6 0 -0.275428 -1.064959 -1.207884 15 1 0 -1.328185 -0.868454 -1.274710 16 1 0 0.190216 -1.362596 -2.129070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623558 3.6631348 2.3299807 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7164594742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.615185207 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15289 -1.08957 -1.03948 -0.94002 -0.87944 Alpha occ. eigenvalues -- -0.75808 -0.74718 -0.65314 -0.63692 -0.60328 Alpha occ. eigenvalues -- -0.57880 -0.52958 -0.51242 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30060 Alpha virt. eigenvalues -- 0.15809 0.16887 0.28181 0.28805 0.31318 Alpha virt. eigenvalues -- 0.31971 0.32716 0.32978 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41745 0.53945 0.53999 Alpha virt. eigenvalues -- 0.58231 0.58625 0.87535 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93206 0.98211 0.99651 1.06218 1.07158 Alpha virt. eigenvalues -- 1.07228 1.08357 1.11646 1.13234 1.18318 Alpha virt. eigenvalues -- 1.24303 1.30013 1.30324 1.31628 1.33875 Alpha virt. eigenvalues -- 1.34734 1.38109 1.40385 1.41080 1.43296 Alpha virt. eigenvalues -- 1.46185 1.51046 1.60781 1.64810 1.65594 Alpha virt. eigenvalues -- 1.75790 1.86361 1.97240 2.23378 2.26196 Alpha virt. eigenvalues -- 2.66240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272821 0.405882 0.441252 -0.046115 -0.051680 0.441252 2 H 0.405882 0.464218 -0.040893 -0.002140 0.002195 -0.040893 3 C 0.441252 -0.040893 5.304109 0.389706 0.397099 -0.106077 4 H -0.046115 -0.002140 0.389706 0.470971 -0.023620 0.003067 5 H -0.051680 0.002195 0.397099 -0.023620 0.469765 0.000583 6 C 0.441252 -0.040893 -0.106077 0.003067 0.000583 5.304109 7 H -0.051680 0.002195 0.000583 -0.000016 0.001815 0.397099 8 H -0.046115 -0.002140 0.003067 -0.000058 -0.000016 0.389706 9 C -0.038396 0.000025 -0.036271 0.000511 -0.003745 -0.036271 10 H 0.000025 0.000003 0.000131 -0.000007 0.000265 0.000131 11 C -0.036271 0.000131 0.096441 -0.006574 -0.011856 -0.016854 12 H 0.000511 -0.000007 -0.006574 -0.000046 -0.000245 0.000124 13 H -0.003745 0.000265 -0.011856 -0.000245 0.000523 0.000322 14 C -0.036271 0.000131 -0.016854 0.000124 0.000322 0.096441 15 H -0.003745 0.000265 0.000322 -0.000005 0.000002 -0.011856 16 H 0.000511 -0.000007 0.000124 0.000000 -0.000005 -0.006574 7 8 9 10 11 12 1 C -0.051680 -0.046115 -0.038396 0.000025 -0.036271 0.000511 2 H 0.002195 -0.002140 0.000025 0.000003 0.000131 -0.000007 3 C 0.000583 0.003067 -0.036271 0.000131 0.096441 -0.006574 4 H -0.000016 -0.000058 0.000511 -0.000007 -0.006574 -0.000046 5 H 0.001815 -0.000016 -0.003745 0.000265 -0.011856 -0.000245 6 C 0.397099 0.389706 -0.036271 0.000131 -0.016854 0.000124 7 H 0.469765 -0.023620 -0.003745 0.000265 0.000322 -0.000005 8 H -0.023620 0.470971 0.000511 -0.000007 0.000124 0.000000 9 C -0.003745 0.000511 5.272821 0.405882 0.441252 -0.046115 10 H 0.000265 -0.000007 0.405882 0.464218 -0.040893 -0.002140 11 C 0.000322 0.000124 0.441252 -0.040893 5.304109 0.389706 12 H -0.000005 0.000000 -0.046115 -0.002140 0.389706 0.470971 13 H 0.000002 -0.000005 -0.051680 0.002195 0.397099 -0.023620 14 C -0.011856 -0.006574 0.441252 -0.040893 -0.106077 0.003067 15 H 0.000523 -0.000245 -0.051680 0.002195 0.000583 -0.000016 16 H -0.000245 -0.000046 -0.046115 -0.002140 0.003067 -0.000058 13 14 15 16 1 C -0.003745 -0.036271 -0.003745 0.000511 2 H 0.000265 0.000131 0.000265 -0.000007 3 C -0.011856 -0.016854 0.000322 0.000124 4 H -0.000245 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096441 -0.011856 -0.006574 7 H 0.000002 -0.011856 0.000523 -0.000245 8 H -0.000005 -0.006574 -0.000245 -0.000046 9 C -0.051680 0.441252 -0.051680 -0.046115 10 H 0.002195 -0.040893 0.002195 -0.002140 11 C 0.397099 -0.106077 0.000583 0.003067 12 H -0.023620 0.003067 -0.000016 -0.000058 13 H 0.469765 0.000583 0.001815 -0.000016 14 C 0.000583 5.304109 0.397099 0.389706 15 H 0.001815 0.397099 0.469765 -0.023620 16 H -0.000016 0.389706 -0.023620 0.470971 Mulliken charges: 1 1 C -0.248237 2 H 0.210769 3 C -0.414311 4 H 0.214448 5 H 0.218597 6 C -0.414311 7 H 0.218597 8 H 0.214448 9 C -0.248237 10 H 0.210769 11 C -0.414311 12 H 0.214448 13 H 0.218597 14 C -0.414311 15 H 0.218597 16 H 0.214448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037469 3 C 0.018734 6 C 0.018734 9 C -0.037469 11 C 0.018734 14 C 0.018734 Electronic spatial extent (au): = 594.6786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6901 YY= -43.8904 ZZ= -35.6251 XY= -2.0543 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0451 YY= -5.1552 ZZ= 3.1101 XY= -2.0543 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4311 YYYY= -440.6923 ZZZZ= -307.7314 XXXY= -5.6472 XXXZ= 0.0000 YYYX= -17.7433 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2320 XXZZ= -68.9494 YYZZ= -116.2143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0959 N-N= 2.277164594742D+02 E-N=-9.937052579233D+02 KE= 2.311151686547D+02 Symmetry AG KE= 7.469755287832D+01 Symmetry BG KE= 3.950936214614D+01 Symmetry AU KE= 4.126243049374D+01 Symmetry BU KE= 7.564582313653D+01 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 -0.000028104 -0.000099499 0.000000000 2 1 0.000030850 -0.000006228 0.000000000 3 6 -0.002733134 -0.010894259 0.000008980 4 1 -0.000006154 -0.000025563 0.000019938 5 1 -0.000087777 -0.000007039 0.000007228 6 6 -0.002733134 -0.010894259 -0.000008980 7 1 -0.000087777 -0.000007039 -0.000007228 8 1 -0.000006154 -0.000025563 -0.000019938 9 6 0.000028104 0.000099499 0.000000000 10 1 -0.000030850 0.000006228 0.000000000 11 6 0.002733134 0.010894259 0.000008980 12 1 0.000006154 0.000025563 0.000019938 13 1 0.000087777 0.000007039 0.000007228 14 6 0.002733134 0.010894259 -0.000008980 15 1 0.000087777 0.000007039 -0.000007228 16 1 0.000006154 0.000025563 -0.000019938 ------------------------------------------------------------------- Cartesian Forces: Max 0.010894259 RMS 0.003242552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011337491 RMS 0.001709354 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071900 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275529 1.445930 0.000031 2 1 0 -1.280714 1.829909 0.000080 3 6 0 0.275115 1.063768 1.207845 4 1 0 -0.190623 1.361128 2.129073 5 1 0 1.327862 0.867215 1.274690 6 6 0 0.275505 1.064845 -1.207923 7 1 0 1.328255 0.868293 -1.274730 8 1 0 -0.190019 1.362801 -2.129067 9 6 0 0.275529 -1.445930 0.000031 10 1 0 1.280714 -1.829909 0.000080 11 6 0 -0.275115 -1.063768 1.207845 12 1 0 0.190623 -1.361128 2.129073 13 1 0 -1.327862 -0.867215 1.274690 14 6 0 -0.275505 -1.064845 -1.207923 15 1 0 -1.328255 -0.868293 -1.274730 16 1 0 0.190019 -1.362801 -2.129067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.381330 2.113356 0.000000 4 H 2.132421 2.437348 1.074242 0.000000 5 H 2.128504 3.058771 1.073023 1.810999 0.000000 6 C 1.381311 2.113389 2.415769 3.382396 2.703680 7 H 2.128569 3.058851 2.703793 3.759754 2.549421 8 H 2.132436 2.437432 3.382418 4.258140 3.759671 9 C 2.943896 3.626709 2.785212 3.553828 2.843027 10 H 3.626709 4.467123 3.292916 4.108548 2.983510 11 C 2.785212 3.292916 2.197536 2.595365 2.510518 12 H 3.553828 4.108548 2.595365 2.748823 2.643633 13 H 2.843027 2.983510 2.510518 2.643633 3.171927 14 C 2.786242 3.293830 3.266514 4.126511 3.530866 15 H 2.844095 2.984576 3.530841 4.224973 4.070195 16 H 3.555104 4.109710 4.126798 5.069165 4.225307 6 7 8 9 10 6 C 0.000000 7 H 1.073023 0.000000 8 H 1.074242 1.810962 0.000000 9 C 2.786242 2.844095 3.555104 0.000000 10 H 3.293830 2.984576 4.109710 1.076028 0.000000 11 C 3.266514 3.530841 4.126798 1.381330 2.113356 12 H 4.126511 4.224973 5.069165 2.132421 2.437348 13 H 3.530866 4.070195 4.225307 2.128504 3.058771 14 C 2.199816 2.512674 2.597937 1.381311 2.113389 15 H 2.512674 3.173763 2.646366 2.128569 3.058851 16 H 2.597937 2.646366 2.751968 2.132436 2.437432 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073023 1.810999 0.000000 14 C 2.415769 3.382396 2.703680 0.000000 15 H 2.703793 3.759754 2.549421 1.073023 0.000000 16 H 3.382418 4.258140 3.759671 1.074242 1.810962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] 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 -0.275291 1.445976 0.000041 2 1 0 -1.280412 1.830120 0.000090 3 6 0 0.275291 1.063723 1.207856 4 1 0 -0.190398 1.361159 2.129083 5 1 0 1.328005 0.866996 1.274700 6 6 0 0.275681 1.064799 -1.207913 7 1 0 1.328398 0.868073 -1.274720 8 1 0 -0.189794 1.362832 -2.129057 9 6 0 0.275291 -1.445976 0.000041 10 1 0 1.280412 -1.830120 0.000090 11 6 0 -0.275291 -1.063723 1.207856 12 1 0 0.190398 -1.361159 2.129083 13 1 0 -1.328005 -0.866996 1.274700 14 6 0 -0.275681 -1.064799 -1.207913 15 1 0 -1.328398 -0.868073 -1.274720 16 1 0 0.189794 -1.362832 -2.129057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624213 3.6665627 2.3313502 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 227.7558464511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615241700 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 -0.000019497 0.000032974 -0.000277572 2 1 0.000029189 -0.000008923 -0.000008083 3 6 -0.002674822 -0.011085190 0.000137133 4 1 0.000014438 0.000016873 0.000021120 5 1 -0.000067628 0.000075887 0.000019292 6 6 -0.002770351 -0.010693431 0.000131209 7 1 -0.000094202 -0.000021586 -0.000003160 8 1 -0.000018912 -0.000041304 -0.000019939 9 6 0.000019497 -0.000032974 -0.000277572 10 1 -0.000029189 0.000008923 -0.000008083 11 6 0.002674822 0.011085190 0.000137133 12 1 -0.000014438 -0.000016873 0.000021120 13 1 0.000067628 -0.000075887 0.000019292 14 6 0.002770351 0.010693431 0.000131209 15 1 0.000094202 0.000021586 -0.000003160 16 1 0.000018912 0.000041304 -0.000019939 ------------------------------------------------------------------- Cartesian Forces: Max 0.011085190 RMS 0.003241652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011259738 RMS 0.001691701 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071900 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275529 1.445930 -0.000031 2 1 0 -1.280714 1.829909 -0.000080 3 6 0 0.275505 1.064845 1.207923 4 1 0 -0.190019 1.362801 2.129067 5 1 0 1.328255 0.868293 1.274730 6 6 0 0.275115 1.063768 -1.207845 7 1 0 1.327862 0.867215 -1.274690 8 1 0 -0.190623 1.361128 -2.129073 9 6 0 0.275529 -1.445930 -0.000031 10 1 0 1.280714 -1.829909 -0.000080 11 6 0 -0.275505 -1.064845 1.207923 12 1 0 0.190019 -1.362801 2.129067 13 1 0 -1.328255 -0.868293 1.274730 14 6 0 -0.275115 -1.063768 -1.207845 15 1 0 -1.327862 -0.867215 -1.274690 16 1 0 0.190623 -1.361128 -2.129073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.381311 2.113389 0.000000 4 H 2.132436 2.437432 1.074242 0.000000 5 H 2.128569 3.058851 1.073023 1.810962 0.000000 6 C 1.381330 2.113356 2.415769 3.382418 2.703793 7 H 2.128504 3.058771 2.703680 3.759671 2.549421 8 H 2.132421 2.437348 3.382396 4.258140 3.759754 9 C 2.943896 3.626709 2.786242 3.555104 2.844095 10 H 3.626709 4.467123 3.293830 4.109710 2.984576 11 C 2.786242 3.293830 2.199816 2.597937 2.512674 12 H 3.555104 4.109710 2.597937 2.751968 2.646366 13 H 2.844095 2.984576 2.512674 2.646366 3.173763 14 C 2.785212 3.292916 3.266514 4.126798 3.530841 15 H 2.843027 2.983510 3.530866 4.225307 4.070195 16 H 3.553828 4.108548 4.126511 5.069165 4.224973 6 7 8 9 10 6 C 0.000000 7 H 1.073023 0.000000 8 H 1.074242 1.810999 0.000000 9 C 2.785212 2.843027 3.553828 0.000000 10 H 3.292916 2.983510 4.108548 1.076028 0.000000 11 C 3.266514 3.530866 4.126511 1.381311 2.113389 12 H 4.126798 4.225307 5.069165 2.132436 2.437432 13 H 3.530841 4.070195 4.224973 2.128569 3.058851 14 C 2.197536 2.510518 2.595365 1.381330 2.113356 15 H 2.510518 3.171927 2.643633 2.128504 3.058771 16 H 2.595365 2.643633 2.748823 2.132421 2.437348 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073023 1.810962 0.000000 14 C 2.415769 3.382418 2.703793 0.000000 15 H 2.703680 3.759671 2.549421 1.073023 0.000000 16 H 3.382396 4.258140 3.759754 1.074242 1.810999 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 -0.275291 1.445976 -0.000041 2 1 0 -1.280412 1.830120 -0.000090 3 6 0 0.275681 1.064799 1.207913 4 1 0 -0.189794 1.362832 2.129057 5 1 0 1.328398 0.868073 1.274720 6 6 0 0.275291 1.063723 -1.207856 7 1 0 1.328005 0.866996 -1.274700 8 1 0 -0.190398 1.361159 -2.129083 9 6 0 0.275291 -1.445976 -0.000041 10 1 0 1.280412 -1.830120 -0.000090 11 6 0 -0.275681 -1.064799 1.207913 12 1 0 0.189794 -1.362832 2.129057 13 1 0 -1.328398 -0.868073 1.274720 14 6 0 -0.275291 -1.063723 -1.207856 15 1 0 -1.328005 -0.866996 -1.274700 16 1 0 0.190398 -1.361159 -2.129083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624213 3.6665627 2.3313502 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 227.7558464511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.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) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615241700 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 -0.000019500 0.000032975 0.000277569 2 1 0.000029194 -0.000008924 0.000008083 3 6 -0.002770353 -0.010693431 -0.000131215 4 1 -0.000018912 -0.000041305 0.000019942 5 1 -0.000094201 -0.000021582 0.000003161 6 6 -0.002674824 -0.011085184 -0.000137124 7 1 -0.000067627 0.000075883 -0.000019294 8 1 0.000014438 0.000016875 -0.000021123 9 6 0.000019500 -0.000032975 0.000277569 10 1 -0.000029194 0.000008924 0.000008083 11 6 0.002770353 0.010693431 -0.000131215 12 1 0.000018912 0.000041305 0.000019942 13 1 0.000094201 0.000021582 0.000003161 14 6 0.002674824 0.011085184 -0.000137124 15 1 0.000067627 -0.000075883 -0.000019294 16 1 -0.000014438 -0.000016875 -0.000021123 ------------------------------------------------------------------- Cartesian Forces: Max 0.011085184 RMS 0.003241651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011259733 RMS 0.001691700 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04997 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04671 0.06018 0.06106 Eigenvalues --- 0.06212 0.06345 0.06742 0.07179 0.07291 Eigenvalues --- 0.07919 0.07991 0.07996 0.08309 0.08369 Eigenvalues --- 0.08963 0.09374 0.11172 0.13944 0.15170 Eigenvalues --- 0.15472 0.16911 0.22055 0.36478 0.36479 Eigenvalues --- 0.36699 0.36699 0.36699 0.36700 0.36851 Eigenvalues --- 0.36851 0.36851 0.36852 0.44551 0.48153 Eigenvalues --- 0.48862 0.48880 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 -0.62217 0.60967 -0.11282 -0.11282 0.11105 A25 R11 R2 R3 R12 1 0.11105 -0.09015 -0.09015 0.08973 0.08973 RFO step: Lambda0=4.059305377D-07 Lambda=-6.94094184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03292386 RMS(Int)= 0.00121103 Iteration 2 RMS(Cart)= 0.00161336 RMS(Int)= 0.00018505 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018505 ClnCor: largest displacement from symmetrization is 7.19D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00003 0.00000 0.00008 0.00008 2.03348 R2 2.61032 0.00002 0.00000 0.00205 0.00205 2.61237 R3 2.61032 0.00002 0.00000 0.00332 0.00332 2.61364 R4 2.03002 0.00001 0.00000 0.00059 0.00059 2.03061 R5 2.02772 -0.00008 0.00000 -0.00001 -0.00001 2.02771 R6 4.15740 -0.01134 0.00000 -0.21016 -0.21015 3.94724 R7 2.02772 -0.00008 0.00000 0.00004 0.00004 2.02776 R8 2.03002 0.00001 0.00000 0.00060 0.00060 2.03063 R9 4.15740 -0.01134 0.00000 -0.20446 -0.20446 3.95293 R10 2.03340 -0.00003 0.00000 0.00008 0.00008 2.03348 R11 2.61032 0.00002 0.00000 0.00205 0.00205 2.61237 R12 2.61032 0.00002 0.00000 0.00332 0.00332 2.61364 R13 2.03002 0.00001 0.00000 0.00059 0.00059 2.03061 R14 2.02772 -0.00008 0.00000 -0.00001 -0.00001 2.02771 R15 2.02772 -0.00008 0.00000 0.00004 0.00004 2.02776 R16 2.03002 0.00001 0.00000 0.00060 0.00060 2.03063 A1 2.06135 -0.00001 0.00000 0.00268 0.00262 2.06396 A2 2.06135 -0.00001 0.00000 0.00284 0.00278 2.06412 A3 2.12857 0.00003 0.00000 -0.01466 -0.01523 2.11334 A4 2.09492 0.00002 0.00000 -0.00744 -0.00768 2.08724 A5 2.09014 0.00000 0.00000 -0.00557 -0.00613 2.08401 A6 1.73920 -0.00001 0.00000 0.01941 0.01963 1.75882 A7 2.00712 -0.00001 0.00000 -0.00629 -0.00657 2.00055 A8 1.73119 -0.00002 0.00000 0.00762 0.00756 1.73875 A9 1.63921 0.00000 0.00000 0.01575 0.01577 1.65498 A10 2.09014 0.00000 0.00000 -0.00617 -0.00673 2.08341 A11 2.09492 0.00002 0.00000 -0.00718 -0.00742 2.08749 A12 1.73920 -0.00001 0.00000 0.01846 0.01867 1.75786 A13 2.00712 -0.00001 0.00000 -0.00654 -0.00685 2.00027 A14 1.63921 0.00000 0.00000 0.01709 0.01711 1.65633 A15 1.73119 -0.00002 0.00000 0.00854 0.00849 1.73968 A16 2.06135 -0.00001 0.00000 0.00268 0.00262 2.06396 A17 2.06135 -0.00001 0.00000 0.00284 0.00278 2.06412 A18 2.12857 0.00003 0.00000 -0.01466 -0.01523 2.11334 A19 1.73920 -0.00001 0.00000 0.01941 0.01963 1.75882 A20 1.73119 -0.00002 0.00000 0.00762 0.00756 1.73875 A21 1.63921 0.00000 0.00000 0.01575 0.01577 1.65498 A22 2.09492 0.00002 0.00000 -0.00744 -0.00768 2.08724 A23 2.09014 0.00000 0.00000 -0.00557 -0.00613 2.08401 A24 2.00712 -0.00001 0.00000 -0.00629 -0.00657 2.00055 A25 1.73920 -0.00001 0.00000 0.01846 0.01867 1.75786 A26 1.63921 0.00000 0.00000 0.01709 0.01711 1.65633 A27 1.73119 -0.00002 0.00000 0.00854 0.00849 1.73968 A28 2.09014 0.00000 0.00000 -0.00617 -0.00673 2.08341 A29 2.09492 0.00002 0.00000 -0.00718 -0.00742 2.08749 A30 2.00712 -0.00001 0.00000 -0.00654 -0.00685 2.00027 D1 -0.25195 0.00002 0.00000 -0.02632 -0.02624 -0.27819 D2 -2.92612 -0.00001 0.00000 0.02196 0.02191 -2.90422 D3 1.60826 0.00000 0.00000 -0.00703 -0.00704 1.60122 D4 -3.11955 0.00001 0.00000 0.01150 0.01148 -3.10807 D5 0.48945 -0.00003 0.00000 0.05978 0.05963 0.54909 D6 -1.25935 -0.00002 0.00000 0.03078 0.03068 -1.22867 D7 2.92612 0.00001 0.00000 -0.02387 -0.02381 2.90231 D8 0.25195 -0.00002 0.00000 0.02583 0.02575 0.27770 D9 -1.60826 0.00000 0.00000 0.00596 0.00597 -1.60229 D10 -0.48945 0.00003 0.00000 -0.06171 -0.06156 -0.55101 D11 3.11955 -0.00001 0.00000 -0.01201 -0.01200 3.10756 D12 1.25935 0.00002 0.00000 -0.03188 -0.03178 1.22756 D13 0.96003 -0.00002 0.00000 0.00416 0.00404 0.96407 D14 3.10332 -0.00001 0.00000 0.00448 0.00445 3.10778 D15 -1.15325 -0.00002 0.00000 0.00259 0.00246 -1.15079 D16 3.10332 -0.00001 0.00000 0.00448 0.00445 3.10778 D17 -1.03656 0.00001 0.00000 0.00481 0.00486 -1.03170 D18 0.99005 0.00000 0.00000 0.00291 0.00287 0.99292 D19 -1.15325 -0.00002 0.00000 0.00259 0.00246 -1.15079 D20 0.99005 0.00000 0.00000 0.00291 0.00287 0.99292 D21 3.01666 -0.00001 0.00000 0.00102 0.00087 3.01753 D22 -0.96003 0.00002 0.00000 -0.00236 -0.00223 -0.96225 D23 1.15325 0.00002 0.00000 -0.00123 -0.00110 1.15215 D24 -3.10332 0.00001 0.00000 -0.00296 -0.00291 -3.10623 D25 1.15325 0.00002 0.00000 -0.00123 -0.00110 1.15215 D26 -3.01666 0.00001 0.00000 -0.00011 0.00002 -3.01664 D27 -0.99005 0.00000 0.00000 -0.00183 -0.00179 -0.99184 D28 -3.10332 0.00001 0.00000 -0.00296 -0.00291 -3.10623 D29 -0.99005 0.00000 0.00000 -0.00183 -0.00179 -0.99184 D30 1.03656 -0.00001 0.00000 -0.00356 -0.00360 1.03297 D31 1.60826 0.00000 0.00000 -0.00703 -0.00704 1.60122 D32 -0.25195 0.00002 0.00000 -0.02632 -0.02624 -0.27819 D33 -2.92612 -0.00001 0.00000 0.02196 0.02191 -2.90422 D34 -1.25935 -0.00002 0.00000 0.03078 0.03068 -1.22867 D35 -3.11955 0.00001 0.00000 0.01150 0.01148 -3.10807 D36 0.48945 -0.00003 0.00000 0.05978 0.05963 0.54909 D37 -1.60826 0.00000 0.00000 0.00596 0.00597 -1.60229 D38 2.92612 0.00001 0.00000 -0.02387 -0.02381 2.90231 D39 0.25195 -0.00002 0.00000 0.02583 0.02575 0.27770 D40 1.25935 0.00002 0.00000 -0.03188 -0.03178 1.22756 D41 -0.48945 0.00003 0.00000 -0.06171 -0.06156 -0.55101 D42 3.11955 -0.00001 0.00000 -0.01201 -0.01200 3.10756 Item Value Threshold Converged? Maximum Force 0.011338 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.102579 0.001800 NO RMS Displacement 0.034414 0.001200 NO Predicted change in Energy=-3.488402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280868 1.419415 0.000448 2 1 0 -1.284171 1.808401 0.000994 3 6 0 0.263239 1.010677 1.203745 4 1 0 -0.197205 1.316225 2.125318 5 1 0 1.318686 0.829007 1.270025 6 6 0 0.263097 1.012269 -1.204225 7 1 0 1.318879 0.832573 -1.270977 8 1 0 -0.197746 1.318658 -2.125328 9 6 0 0.280868 -1.419415 0.000448 10 1 0 1.284171 -1.808401 0.000994 11 6 0 -0.263239 -1.010677 1.203745 12 1 0 0.197205 -1.316225 2.125318 13 1 0 -1.318686 -0.829007 1.270025 14 6 0 -0.263097 -1.012269 -1.204225 15 1 0 -1.318879 -0.832573 -1.270977 16 1 0 0.197746 -1.318658 -2.125328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076070 0.000000 3 C 1.382405 2.115999 0.000000 4 H 2.129018 2.436490 1.074553 0.000000 5 H 2.125789 3.056880 1.073016 1.807438 0.000000 6 C 1.383078 2.116699 2.407971 3.374925 2.696250 7 H 2.126051 3.057125 2.696358 3.750633 2.541004 8 H 2.129786 2.437501 3.374920 4.250646 3.750699 9 C 2.893874 3.587219 2.711749 3.496763 2.782857 10 H 3.587219 4.435948 3.230497 4.058388 2.927038 11 C 2.711749 3.230497 2.088792 2.503623 2.427203 12 H 3.496763 4.058388 2.503623 2.661833 2.567346 13 H 2.782857 2.927038 2.427203 2.567346 3.115243 14 C 2.713787 3.232851 3.188677 4.063506 3.466157 15 H 2.786654 2.931528 3.467696 4.172565 4.021726 16 H 3.499292 4.061505 4.063597 5.016631 4.171018 6 7 8 9 10 6 C 0.000000 7 H 1.073043 0.000000 8 H 1.074561 1.807303 0.000000 9 C 2.713787 2.786654 3.499292 0.000000 10 H 3.232851 2.931528 4.061505 1.076070 0.000000 11 C 3.188677 3.467696 4.063597 1.382405 2.115999 12 H 4.063506 4.172565 5.016631 2.129018 2.436490 13 H 3.466157 4.021726 4.171018 2.125789 3.056880 14 C 2.091802 2.431161 2.507175 1.383078 2.116699 15 H 2.431161 3.119371 2.571897 2.126051 3.057125 16 H 2.507175 2.571897 2.666806 2.129786 2.437501 11 12 13 14 15 11 C 0.000000 12 H 1.074553 0.000000 13 H 1.073016 1.807438 0.000000 14 C 2.407971 3.374925 2.696250 0.000000 15 H 2.696358 3.750633 2.541004 1.073043 0.000000 16 H 3.374920 4.250646 3.750699 1.074561 1.807303 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 -0.153488 1.438773 0.000455 2 1 0 -1.118211 1.915467 0.001001 3 6 0 0.352102 0.983253 1.203752 4 1 0 -0.079337 1.328550 2.125324 5 1 0 1.387203 0.708415 1.270032 6 6 0 0.352102 0.984852 -1.204218 7 1 0 1.387713 0.711950 -1.270970 8 1 0 -0.079659 1.331021 -2.125321 9 6 0 0.153488 -1.438773 0.000455 10 1 0 1.118211 -1.915467 0.001001 11 6 0 -0.352102 -0.983253 1.203752 12 1 0 0.079337 -1.328550 2.125324 13 1 0 -1.387203 -0.708415 1.270032 14 6 0 -0.352102 -0.984852 -1.204218 15 1 0 -1.387713 -0.711950 -1.270970 16 1 0 0.079659 -1.331021 -2.125321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956148 3.9012527 2.4277718 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 230.5945077770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999044 0.000000 0.000000 0.043707 Ang= 5.01 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618536238 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 -0.000714926 0.002918843 -0.000697004 2 1 0.000096897 -0.000128923 -0.000026837 3 6 -0.000923821 -0.006483310 0.001928536 4 1 0.000274051 0.000499991 0.000443801 5 1 0.000466558 0.001056177 0.000291910 6 6 -0.001259791 -0.006187731 -0.001247289 7 1 0.000411433 0.000829108 -0.000284829 8 1 0.000204062 0.000445643 -0.000408288 9 6 0.000714926 -0.002918843 -0.000697004 10 1 -0.000096897 0.000128923 -0.000026837 11 6 0.000923821 0.006483310 0.001928536 12 1 -0.000274051 -0.000499991 0.000443801 13 1 -0.000466558 -0.001056177 0.000291910 14 6 0.001259791 0.006187731 -0.001247289 15 1 -0.000411433 -0.000829108 -0.000284829 16 1 -0.000204062 -0.000445643 -0.000408288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006483310 RMS 0.002050054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003718340 RMS 0.000823768 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04981 0.00816 0.01448 0.01860 0.02388 Eigenvalues --- 0.02438 0.03562 0.04607 0.06028 0.06151 Eigenvalues --- 0.06264 0.06328 0.06900 0.07165 0.07302 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08451 Eigenvalues --- 0.09093 0.09409 0.11327 0.14187 0.14968 Eigenvalues --- 0.15309 0.16924 0.22067 0.36478 0.36479 Eigenvalues --- 0.36699 0.36699 0.36699 0.36703 0.36851 Eigenvalues --- 0.36851 0.36852 0.36853 0.44416 0.48007 Eigenvalues --- 0.48862 0.49003 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 0.62167 -0.61164 0.11258 0.11258 -0.11048 A25 R11 R2 R3 R12 1 -0.11048 0.09038 0.09038 -0.08972 -0.08972 RFO step: Lambda0=9.387679981D-09 Lambda=-1.60505740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01992763 RMS(Int)= 0.00036557 Iteration 2 RMS(Cart)= 0.00026522 RMS(Int)= 0.00026132 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026132 ClnCor: largest displacement from symmetrization is 6.65D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00014 0.00000 -0.00056 -0.00056 2.03292 R2 2.61237 0.00293 0.00000 0.01181 0.01181 2.62417 R3 2.61364 0.00215 0.00000 0.01070 0.01071 2.62434 R4 2.03061 0.00041 0.00000 0.00238 0.00238 2.03299 R5 2.02771 0.00030 0.00000 0.00160 0.00160 2.02931 R6 3.94724 -0.00347 0.00000 -0.14472 -0.14472 3.80252 R7 2.02776 0.00028 0.00000 0.00160 0.00160 2.02936 R8 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 R9 3.95293 -0.00372 0.00000 -0.14712 -0.14712 3.80581 R10 2.03348 -0.00014 0.00000 -0.00056 -0.00056 2.03292 R11 2.61237 0.00293 0.00000 0.01181 0.01181 2.62417 R12 2.61364 0.00215 0.00000 0.01070 0.01071 2.62434 R13 2.03061 0.00041 0.00000 0.00238 0.00238 2.03299 R14 2.02771 0.00030 0.00000 0.00160 0.00160 2.02931 R15 2.02776 0.00028 0.00000 0.00160 0.00160 2.02936 R16 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 A1 2.06396 -0.00009 0.00000 -0.00129 -0.00137 2.06259 A2 2.06412 -0.00014 0.00000 -0.00185 -0.00193 2.06219 A3 2.11334 0.00017 0.00000 -0.00838 -0.00905 2.10429 A4 2.08724 0.00010 0.00000 -0.00639 -0.00680 2.08044 A5 2.08401 -0.00026 0.00000 -0.00907 -0.00989 2.07412 A6 1.75882 -0.00006 0.00000 0.01925 0.01937 1.77819 A7 2.00055 -0.00027 0.00000 -0.01286 -0.01342 1.98713 A8 1.73875 0.00025 0.00000 0.01268 0.01265 1.75140 A9 1.65498 0.00068 0.00000 0.02514 0.02521 1.68018 A10 2.08341 -0.00018 0.00000 -0.00848 -0.00927 2.07414 A11 2.08749 0.00003 0.00000 -0.00691 -0.00730 2.08019 A12 1.75786 0.00010 0.00000 0.01967 0.01980 1.77766 A13 2.00027 -0.00022 0.00000 -0.01231 -0.01284 1.98743 A14 1.65633 0.00045 0.00000 0.02390 0.02395 1.68028 A15 1.73968 0.00019 0.00000 0.01209 0.01207 1.75175 A16 2.06396 -0.00009 0.00000 -0.00129 -0.00137 2.06259 A17 2.06412 -0.00014 0.00000 -0.00185 -0.00193 2.06219 A18 2.11334 0.00017 0.00000 -0.00838 -0.00905 2.10429 A19 1.75882 -0.00006 0.00000 0.01925 0.01937 1.77819 A20 1.73875 0.00025 0.00000 0.01268 0.01265 1.75140 A21 1.65498 0.00068 0.00000 0.02514 0.02521 1.68018 A22 2.08724 0.00010 0.00000 -0.00639 -0.00680 2.08044 A23 2.08401 -0.00026 0.00000 -0.00907 -0.00989 2.07412 A24 2.00055 -0.00027 0.00000 -0.01286 -0.01342 1.98713 A25 1.75786 0.00010 0.00000 0.01967 0.01980 1.77766 A26 1.65633 0.00045 0.00000 0.02390 0.02395 1.68028 A27 1.73968 0.00019 0.00000 0.01209 0.01207 1.75175 A28 2.08341 -0.00018 0.00000 -0.00848 -0.00927 2.07414 A29 2.08749 0.00003 0.00000 -0.00691 -0.00730 2.08019 A30 2.00027 -0.00022 0.00000 -0.01231 -0.01284 1.98743 D1 -0.27819 -0.00046 0.00000 -0.03299 -0.03285 -0.31103 D2 -2.90422 0.00054 0.00000 0.03149 0.03132 -2.87289 D3 1.60122 -0.00015 0.00000 -0.00743 -0.00740 1.59382 D4 -3.10807 -0.00022 0.00000 0.00910 0.00917 -3.09890 D5 0.54909 0.00078 0.00000 0.07358 0.07334 0.62242 D6 -1.22867 0.00009 0.00000 0.03466 0.03462 -1.19405 D7 2.90231 -0.00045 0.00000 -0.03003 -0.02988 2.87243 D8 0.27770 0.00041 0.00000 0.03279 0.03264 0.31034 D9 -1.60229 0.00009 0.00000 0.00784 0.00781 -1.59449 D10 -0.55101 -0.00068 0.00000 -0.07203 -0.07179 -0.62281 D11 3.10756 0.00017 0.00000 -0.00921 -0.00927 3.09829 D12 1.22756 -0.00014 0.00000 -0.03415 -0.03410 1.19346 D13 0.96407 -0.00024 0.00000 -0.00560 -0.00570 0.95837 D14 3.10778 -0.00007 0.00000 -0.00193 -0.00197 3.10581 D15 -1.15079 -0.00014 0.00000 -0.00715 -0.00728 -1.15808 D16 3.10778 -0.00007 0.00000 -0.00193 -0.00197 3.10581 D17 -1.03170 0.00011 0.00000 0.00174 0.00176 -1.02994 D18 0.99292 0.00003 0.00000 -0.00348 -0.00356 0.98936 D19 -1.15079 -0.00014 0.00000 -0.00715 -0.00728 -1.15808 D20 0.99292 0.00003 0.00000 -0.00348 -0.00356 0.98936 D21 3.01753 -0.00005 0.00000 -0.00870 -0.00887 3.00866 D22 -0.96225 0.00015 0.00000 0.00454 0.00464 -0.95761 D23 1.15215 0.00011 0.00000 0.00647 0.00660 1.15875 D24 -3.10623 0.00002 0.00000 0.00148 0.00151 -3.10473 D25 1.15215 0.00011 0.00000 0.00647 0.00660 1.15875 D26 -3.01664 0.00007 0.00000 0.00839 0.00856 -3.00808 D27 -0.99184 -0.00002 0.00000 0.00340 0.00347 -0.98836 D28 -3.10623 0.00002 0.00000 0.00148 0.00151 -3.10473 D29 -0.99184 -0.00002 0.00000 0.00340 0.00347 -0.98836 D30 1.03297 -0.00011 0.00000 -0.00159 -0.00162 1.03135 D31 1.60122 -0.00015 0.00000 -0.00743 -0.00740 1.59382 D32 -0.27819 -0.00046 0.00000 -0.03299 -0.03285 -0.31103 D33 -2.90422 0.00054 0.00000 0.03149 0.03132 -2.87289 D34 -1.22867 0.00009 0.00000 0.03466 0.03462 -1.19405 D35 -3.10807 -0.00022 0.00000 0.00910 0.00917 -3.09890 D36 0.54909 0.00078 0.00000 0.07358 0.07334 0.62242 D37 -1.60229 0.00009 0.00000 0.00784 0.00781 -1.59449 D38 2.90231 -0.00045 0.00000 -0.03003 -0.02988 2.87243 D39 0.27770 0.00041 0.00000 0.03279 0.03264 0.31034 D40 1.22756 -0.00014 0.00000 -0.03415 -0.03410 1.19346 D41 -0.55101 -0.00068 0.00000 -0.07203 -0.07179 -0.62281 D42 3.10756 0.00017 0.00000 -0.00921 -0.00927 3.09829 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.071650 0.001800 NO RMS Displacement 0.019900 0.001200 NO Predicted change in Energy=-8.660325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279656 1.408438 0.000156 2 1 0 -1.281516 1.800316 0.000122 3 6 0 0.254268 0.973444 1.206001 4 1 0 -0.201206 1.292138 2.127060 5 1 0 1.314411 0.817695 1.276896 6 6 0 0.254228 0.974354 -1.206137 7 1 0 1.314433 0.818992 -1.277346 8 1 0 -0.201821 1.293436 -2.126751 9 6 0 0.279656 -1.408438 0.000156 10 1 0 1.281516 -1.800316 0.000122 11 6 0 -0.254268 -0.973444 1.206001 12 1 0 0.201206 -1.292138 2.127060 13 1 0 -1.314411 -0.817695 1.276896 14 6 0 -0.254228 -0.974354 -1.206137 15 1 0 -1.314433 -0.818992 -1.277346 16 1 0 0.201821 -1.293436 -2.126751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.388653 2.120494 0.000000 4 H 2.131525 2.439094 1.075812 0.000000 5 H 2.126051 3.055246 1.073865 1.801380 0.000000 6 C 1.388742 2.120326 2.412139 3.379143 2.704437 7 H 2.126166 3.055138 2.704592 3.756462 2.554242 8 H 2.131436 2.438495 3.379001 4.253811 3.756341 9 C 2.871867 3.568383 2.669844 3.471031 2.767029 10 H 3.568383 4.419692 3.194233 4.035542 2.912939 11 C 2.669844 3.194233 2.012208 2.446227 2.382007 12 H 3.471031 4.035542 2.446227 2.615419 2.532469 13 H 2.767029 2.912939 2.382007 2.532469 3.095998 14 C 2.670859 3.195179 3.141798 4.031129 3.440570 15 H 2.768433 2.914409 3.441027 4.157659 4.014190 16 H 3.472129 4.036728 4.030972 4.994250 4.156867 6 7 8 9 10 6 C 0.000000 7 H 1.073891 0.000000 8 H 1.075790 1.801558 0.000000 9 C 2.670859 2.768433 3.472129 0.000000 10 H 3.195179 2.914409 4.036728 1.075774 0.000000 11 C 3.141798 3.441027 4.030972 1.388653 2.120494 12 H 4.031129 4.157659 4.994250 2.131525 2.439094 13 H 3.440570 4.014190 4.156867 2.126051 3.055246 14 C 2.013949 2.383665 2.448090 1.388742 2.120326 15 H 2.383665 3.097407 2.534117 2.126166 3.055138 16 H 2.448090 2.534117 2.618174 2.131436 2.438495 11 12 13 14 15 11 C 0.000000 12 H 1.075812 0.000000 13 H 1.073865 1.801380 0.000000 14 C 2.412139 3.379143 2.704437 0.000000 15 H 2.704592 3.756462 2.554242 1.073891 0.000000 16 H 3.379001 4.253811 3.756341 1.075790 1.801558 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 0.915289 1.106414 0.000152 2 1 0 0.586303 2.130649 0.000117 3 6 0 0.915289 0.417723 1.205997 4 1 0 0.874675 0.972135 2.127056 5 1 0 1.464152 -0.502554 1.276891 6 6 0 0.915969 0.418329 -1.206142 7 1 0 1.465172 -0.501752 -1.277350 8 1 0 0.875293 0.973432 -2.126755 9 6 0 -0.915289 -1.106414 0.000152 10 1 0 -0.586303 -2.130649 0.000117 11 6 0 -0.915289 -0.417723 1.205997 12 1 0 -0.874675 -0.972135 2.127056 13 1 0 -1.464152 0.502554 1.276891 14 6 0 -0.915969 -0.418329 -1.206142 15 1 0 -1.465172 0.501752 -1.277350 16 1 0 -0.875293 -0.973432 -2.126755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927198 4.0584663 2.4803784 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 232.0648640514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921426 0.000000 0.000000 0.388554 Ang= 45.73 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619284446 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0016 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 -0.000755851 0.001576060 -0.000304622 2 1 -0.000134857 -0.000035449 0.000026466 3 6 0.000607707 -0.000474979 0.000202464 4 1 0.000002550 0.000551880 -0.000111460 5 1 0.000377875 0.000482572 0.000178454 6 6 0.000510268 -0.000201110 0.000115924 7 1 0.000327821 0.000388483 -0.000188982 8 1 0.000003213 0.000497245 0.000081755 9 6 0.000755851 -0.001576060 -0.000304622 10 1 0.000134857 0.000035449 0.000026466 11 6 -0.000607707 0.000474979 0.000202464 12 1 -0.000002550 -0.000551880 -0.000111460 13 1 -0.000377875 -0.000482572 0.000178454 14 6 -0.000510268 0.000201110 0.000115924 15 1 -0.000327821 -0.000388483 -0.000188982 16 1 -0.000003213 -0.000497245 0.000081755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576060 RMS 0.000473943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467250 RMS 0.000328672 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04949 0.00832 0.01439 0.01973 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06404 0.07044 0.07096 0.07284 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08552 Eigenvalues --- 0.09243 0.09595 0.11507 0.14507 0.14758 Eigenvalues --- 0.15118 0.16980 0.22075 0.36478 0.36479 Eigenvalues --- 0.36699 0.36699 0.36699 0.36703 0.36851 Eigenvalues --- 0.36851 0.36852 0.36857 0.44354 0.47933 Eigenvalues --- 0.48862 0.48995 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 0.62028 -0.61571 0.11237 0.11237 -0.10936 A25 R11 R2 R3 R12 1 -0.10936 0.09063 0.09063 -0.08970 -0.08970 RFO step: Lambda0=2.448839860D-07 Lambda=-8.27450974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494695 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 3.86D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R2 2.62417 0.00068 0.00000 0.00072 0.00072 2.62490 R3 2.62434 0.00038 0.00000 0.00057 0.00057 2.62492 R4 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R5 2.02931 0.00031 0.00000 0.00078 0.00078 2.03009 R6 3.80252 0.00147 0.00000 0.01769 0.01769 3.82022 R7 2.02936 0.00028 0.00000 0.00070 0.00070 2.03006 R8 2.03295 0.00008 0.00000 0.00012 0.00012 2.03307 R9 3.80581 0.00146 0.00000 0.01406 0.01406 3.81988 R10 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R11 2.62417 0.00068 0.00000 0.00072 0.00072 2.62490 R12 2.62434 0.00038 0.00000 0.00057 0.00057 2.62492 R13 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R14 2.02931 0.00031 0.00000 0.00078 0.00078 2.03009 R15 2.02936 0.00028 0.00000 0.00070 0.00070 2.03006 R16 2.03295 0.00008 0.00000 0.00012 0.00012 2.03307 A1 2.06259 0.00013 0.00000 0.00028 0.00028 2.06287 A2 2.06219 0.00019 0.00000 0.00061 0.00061 2.06280 A3 2.10429 -0.00036 0.00000 -0.00155 -0.00155 2.10275 A4 2.08044 -0.00037 0.00000 -0.00341 -0.00341 2.07702 A5 2.07412 0.00005 0.00000 0.00073 0.00072 2.07484 A6 1.77819 0.00008 0.00000 0.00020 0.00020 1.77839 A7 1.98713 -0.00004 0.00000 -0.00073 -0.00074 1.98639 A8 1.75140 0.00030 0.00000 0.00315 0.00315 1.75455 A9 1.68018 0.00028 0.00000 0.00303 0.00303 1.68322 A10 2.07414 0.00009 0.00000 0.00082 0.00082 2.07496 A11 2.08019 -0.00036 0.00000 -0.00323 -0.00323 2.07696 A12 1.77766 0.00013 0.00000 0.00083 0.00083 1.77849 A13 1.98743 -0.00004 0.00000 -0.00091 -0.00092 1.98651 A14 1.68028 0.00018 0.00000 0.00274 0.00274 1.68302 A15 1.75175 0.00027 0.00000 0.00260 0.00260 1.75435 A16 2.06259 0.00013 0.00000 0.00028 0.00028 2.06287 A17 2.06219 0.00019 0.00000 0.00061 0.00061 2.06280 A18 2.10429 -0.00036 0.00000 -0.00155 -0.00155 2.10275 A19 1.77819 0.00008 0.00000 0.00020 0.00020 1.77839 A20 1.75140 0.00030 0.00000 0.00315 0.00315 1.75455 A21 1.68018 0.00028 0.00000 0.00303 0.00303 1.68322 A22 2.08044 -0.00037 0.00000 -0.00341 -0.00341 2.07702 A23 2.07412 0.00005 0.00000 0.00073 0.00072 2.07484 A24 1.98713 -0.00004 0.00000 -0.00073 -0.00074 1.98639 A25 1.77766 0.00013 0.00000 0.00083 0.00083 1.77849 A26 1.68028 0.00018 0.00000 0.00274 0.00274 1.68302 A27 1.75175 0.00027 0.00000 0.00260 0.00260 1.75435 A28 2.07414 0.00009 0.00000 0.00082 0.00082 2.07496 A29 2.08019 -0.00036 0.00000 -0.00323 -0.00323 2.07696 A30 1.98743 -0.00004 0.00000 -0.00091 -0.00092 1.98651 D1 -0.31103 -0.00035 0.00000 -0.00392 -0.00391 -0.31495 D2 -2.87289 0.00032 0.00000 0.00265 0.00265 -2.87024 D3 1.59382 -0.00008 0.00000 -0.00136 -0.00136 1.59246 D4 -3.09890 -0.00025 0.00000 -0.00197 -0.00197 -3.10087 D5 0.62242 0.00042 0.00000 0.00459 0.00459 0.62702 D6 -1.19405 0.00002 0.00000 0.00058 0.00058 -1.19347 D7 2.87243 -0.00027 0.00000 -0.00211 -0.00211 2.87033 D8 0.31034 0.00032 0.00000 0.00435 0.00435 0.31469 D9 -1.59449 0.00005 0.00000 0.00198 0.00198 -1.59250 D10 -0.62281 -0.00038 0.00000 -0.00411 -0.00411 -0.62692 D11 3.09829 0.00021 0.00000 0.00234 0.00234 3.10063 D12 1.19346 -0.00006 0.00000 -0.00003 -0.00003 1.19343 D13 0.95837 0.00030 0.00000 0.00098 0.00098 0.95935 D14 3.10581 0.00005 0.00000 -0.00148 -0.00148 3.10433 D15 -1.15808 0.00014 0.00000 -0.00079 -0.00079 -1.15887 D16 3.10581 0.00005 0.00000 -0.00148 -0.00148 3.10433 D17 -1.02994 -0.00021 0.00000 -0.00393 -0.00393 -1.03388 D18 0.98936 -0.00011 0.00000 -0.00324 -0.00325 0.98612 D19 -1.15808 0.00014 0.00000 -0.00079 -0.00079 -1.15887 D20 0.98936 -0.00011 0.00000 -0.00324 -0.00325 0.98612 D21 3.00866 -0.00002 0.00000 -0.00256 -0.00256 3.00611 D22 -0.95761 -0.00032 0.00000 -0.00158 -0.00159 -0.95920 D23 1.15875 -0.00014 0.00000 0.00035 0.00035 1.15910 D24 -3.10473 -0.00008 0.00000 0.00066 0.00066 -3.10407 D25 1.15875 -0.00014 0.00000 0.00035 0.00035 1.15910 D26 -3.00808 0.00004 0.00000 0.00229 0.00229 -3.00579 D27 -0.98836 0.00011 0.00000 0.00259 0.00259 -0.98577 D28 -3.10473 -0.00008 0.00000 0.00066 0.00066 -3.10407 D29 -0.98836 0.00011 0.00000 0.00259 0.00259 -0.98577 D30 1.03135 0.00017 0.00000 0.00290 0.00290 1.03425 D31 1.59382 -0.00008 0.00000 -0.00136 -0.00136 1.59246 D32 -0.31103 -0.00035 0.00000 -0.00392 -0.00391 -0.31495 D33 -2.87289 0.00032 0.00000 0.00265 0.00265 -2.87024 D34 -1.19405 0.00002 0.00000 0.00058 0.00058 -1.19347 D35 -3.09890 -0.00025 0.00000 -0.00197 -0.00197 -3.10087 D36 0.62242 0.00042 0.00000 0.00459 0.00459 0.62702 D37 -1.59449 0.00005 0.00000 0.00198 0.00198 -1.59250 D38 2.87243 -0.00027 0.00000 -0.00211 -0.00211 2.87033 D39 0.31034 0.00032 0.00000 0.00435 0.00435 0.31469 D40 1.19346 -0.00006 0.00000 -0.00003 -0.00003 1.19343 D41 -0.62281 -0.00038 0.00000 -0.00411 -0.00411 -0.62692 D42 3.09829 0.00021 0.00000 0.00234 0.00234 3.10063 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015473 0.001800 NO RMS Displacement 0.004947 0.001200 NO Predicted change in Energy=-4.127435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278859 1.413541 0.000025 2 1 0 -1.281209 1.804603 0.000017 3 6 0 0.255615 0.977931 1.205844 4 1 0 -0.200440 1.300326 2.125384 5 1 0 1.316519 0.825192 1.278104 6 6 0 0.255520 0.977863 -1.205824 7 1 0 1.316380 0.825001 -1.278254 8 1 0 -0.200795 1.300062 -2.125296 9 6 0 0.278859 -1.413541 0.000025 10 1 0 1.281209 -1.804603 0.000017 11 6 0 -0.255615 -0.977931 1.205844 12 1 0 0.200440 -1.300326 2.125384 13 1 0 -1.316519 -0.825192 1.278104 14 6 0 -0.255520 -0.977863 -1.205824 15 1 0 -1.316380 -0.825001 -1.278254 16 1 0 0.200795 -1.300062 -2.125296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 C 1.389035 2.121139 0.000000 4 H 2.129816 2.437117 1.075861 0.000000 5 H 2.127175 3.056295 1.074275 1.801332 0.000000 6 C 1.389046 2.121105 2.411669 3.377696 2.705352 7 H 2.127244 3.056316 2.705431 3.756518 2.556359 8 H 2.129780 2.436967 3.377658 4.250680 3.756444 9 C 2.881570 3.576348 2.678373 3.480223 2.778875 10 H 3.576348 4.426324 3.201305 4.043890 2.924136 11 C 2.678373 3.201305 2.021572 2.457448 2.393340 12 H 3.480223 4.043890 2.457448 2.631367 2.545847 13 H 2.778875 2.924136 2.393340 2.545847 3.107515 14 C 2.678326 3.201282 3.146829 4.036103 3.448508 15 H 2.778762 2.924043 3.448547 4.164984 4.023712 16 H 3.480043 4.043789 4.035932 4.999128 4.164694 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.075855 1.801384 0.000000 9 C 2.678326 2.778762 3.480043 0.000000 10 H 3.201282 2.924043 4.043789 1.075934 0.000000 11 C 3.146829 3.448547 4.035932 1.389035 2.121139 12 H 4.036103 4.164984 4.999128 2.129816 2.437117 13 H 3.448508 4.023712 4.164694 2.127175 3.056295 14 C 2.021391 2.392996 2.457104 1.389046 2.121105 15 H 2.392996 3.107078 2.545172 2.127244 3.056316 16 H 2.457104 2.545172 2.630953 2.129780 2.436967 11 12 13 14 15 11 C 0.000000 12 H 1.075861 0.000000 13 H 1.074275 1.801332 0.000000 14 C 2.411669 3.377696 2.705352 0.000000 15 H 2.705431 3.756518 2.556359 1.074261 0.000000 16 H 3.377658 4.250680 3.756444 1.075855 1.801384 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 0.919356 1.109345 0.000015 2 1 0 0.589066 2.133328 0.000007 3 6 0 0.919469 0.419838 1.205835 4 1 0 0.881161 0.977025 2.125374 5 1 0 1.471472 -0.498932 1.278094 6 6 0 0.919356 0.419869 -1.205834 7 1 0 1.471236 -0.498945 -1.278264 8 1 0 0.880732 0.977133 -2.125306 9 6 0 -0.919356 -1.109345 0.000015 10 1 0 -0.589066 -2.133328 0.000007 11 6 0 -0.919469 -0.419838 1.205835 12 1 0 -0.881161 -0.977025 2.125374 13 1 0 -1.471472 0.498932 1.278094 14 6 0 -0.919356 -0.419869 -1.205834 15 1 0 -1.471236 0.498945 -1.278264 16 1 0 -0.880732 -0.977133 -2.125306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929789 4.0289089 2.4702731 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 231.7340075728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) = -231.619320449 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000267421 -0.000314349 -0.000000054 2 1 0.000044959 -0.000036776 0.000003958 3 6 0.000140936 -0.000054560 0.000226665 4 1 -0.000016736 0.000056912 0.000094755 5 1 -0.000030071 -0.000078919 -0.000020453 6 6 0.000126752 -0.000081543 -0.000223921 7 1 -0.000019404 -0.000052273 0.000021284 8 1 -0.000000786 0.000072632 -0.000102233 9 6 0.000267421 0.000314349 -0.000000054 10 1 -0.000044959 0.000036776 0.000003958 11 6 -0.000140936 0.000054560 0.000226665 12 1 0.000016736 -0.000056912 0.000094755 13 1 0.000030071 0.000078919 -0.000020453 14 6 -0.000126752 0.000081543 -0.000223921 15 1 0.000019404 0.000052273 0.000021284 16 1 0.000000786 -0.000072632 -0.000102233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314349 RMS 0.000122497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253960 RMS 0.000086536 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04953 0.00823 0.01449 0.01953 0.02402 Eigenvalues --- 0.02405 0.03558 0.04526 0.06034 0.06157 Eigenvalues --- 0.06177 0.06228 0.07042 0.07113 0.07299 Eigenvalues --- 0.07734 0.07998 0.08006 0.08359 0.08554 Eigenvalues --- 0.09252 0.10483 0.11522 0.14744 0.15105 Eigenvalues --- 0.15413 0.16975 0.22075 0.36478 0.36489 Eigenvalues --- 0.36699 0.36699 0.36699 0.36707 0.36851 Eigenvalues --- 0.36851 0.36852 0.36878 0.44385 0.47940 Eigenvalues --- 0.48862 0.48884 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62135 0.61458 -0.11344 -0.11344 0.10813 A12 R3 R12 R2 R11 1 0.10813 0.09087 0.09087 -0.08944 -0.08944 RFO step: Lambda0=2.711346980D-10 Lambda=-3.99843279D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082751 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 5.89D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62490 0.00025 0.00000 0.00050 0.00050 2.62540 R3 2.62492 0.00025 0.00000 0.00045 0.00045 2.62537 R4 2.03308 0.00011 0.00000 0.00026 0.00026 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82022 -0.00025 0.00000 -0.00163 -0.00163 3.81859 R7 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81988 -0.00023 0.00000 -0.00123 -0.00123 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62490 0.00025 0.00000 0.00050 0.00050 2.62540 R12 2.62492 0.00025 0.00000 0.00045 0.00045 2.62537 R13 2.03308 0.00011 0.00000 0.00026 0.00026 2.03335 R14 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R15 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R16 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 A1 2.06287 -0.00005 0.00000 -0.00025 -0.00025 2.06262 A2 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A3 2.10275 0.00013 0.00000 0.00088 0.00087 2.10362 A4 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A5 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A9 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68315 A10 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07502 A11 2.07696 0.00006 0.00000 0.00013 0.00013 2.07709 A12 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A15 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A16 2.06287 -0.00005 0.00000 -0.00025 -0.00025 2.06262 A17 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A18 2.10275 0.00013 0.00000 0.00088 0.00087 2.10362 A19 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A20 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A21 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68315 A22 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A23 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A24 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A25 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A26 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A27 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A28 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07502 A29 2.07696 0.00006 0.00000 0.00013 0.00013 2.07709 A30 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 -0.31495 0.00002 0.00000 -0.00010 -0.00010 -0.31505 D2 -2.87024 -0.00003 0.00000 -0.00059 -0.00059 -2.87083 D3 1.59246 0.00001 0.00000 -0.00007 -0.00007 1.59239 D4 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D5 0.62702 -0.00013 0.00000 -0.00184 -0.00184 0.62518 D6 -1.19347 -0.00009 0.00000 -0.00131 -0.00132 -1.19478 D7 2.87033 0.00002 0.00000 0.00061 0.00061 2.87093 D8 0.31469 0.00000 0.00000 0.00033 0.00033 0.31502 D9 -1.59250 -0.00001 0.00000 0.00017 0.00017 -1.59234 D10 -0.62692 0.00012 0.00000 0.00185 0.00185 -0.62508 D11 3.10063 0.00009 0.00000 0.00157 0.00157 3.10220 D12 1.19343 0.00009 0.00000 0.00141 0.00141 1.19484 D13 0.95935 -0.00008 0.00000 -0.00038 -0.00038 0.95896 D14 3.10433 -0.00004 0.00000 -0.00047 -0.00047 3.10386 D15 -1.15887 -0.00004 0.00000 -0.00034 -0.00034 -1.15921 D16 3.10433 -0.00004 0.00000 -0.00047 -0.00047 3.10386 D17 -1.03388 0.00000 0.00000 -0.00056 -0.00056 -1.03443 D18 0.98612 0.00000 0.00000 -0.00043 -0.00043 0.98569 D19 -1.15887 -0.00004 0.00000 -0.00034 -0.00034 -1.15921 D20 0.98612 0.00000 0.00000 -0.00043 -0.00043 0.98569 D21 3.00611 0.00000 0.00000 -0.00030 -0.00030 3.00581 D22 -0.95920 0.00008 0.00000 0.00009 0.00009 -0.95911 D23 1.15910 0.00004 0.00000 -0.00006 -0.00006 1.15904 D24 -3.10407 0.00004 0.00000 0.00006 0.00006 -3.10401 D25 1.15910 0.00004 0.00000 -0.00006 -0.00006 1.15904 D26 -3.00579 -0.00001 0.00000 -0.00020 -0.00020 -3.00599 D27 -0.98577 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D28 -3.10407 0.00004 0.00000 0.00006 0.00006 -3.10401 D29 -0.98577 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D30 1.03425 0.00000 0.00000 0.00004 0.00004 1.03429 D31 1.59246 0.00001 0.00000 -0.00007 -0.00007 1.59239 D32 -0.31495 0.00002 0.00000 -0.00010 -0.00010 -0.31505 D33 -2.87024 -0.00003 0.00000 -0.00059 -0.00059 -2.87083 D34 -1.19347 -0.00009 0.00000 -0.00131 -0.00132 -1.19478 D35 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D36 0.62702 -0.00013 0.00000 -0.00184 -0.00184 0.62518 D37 -1.59250 -0.00001 0.00000 0.00017 0.00017 -1.59234 D38 2.87033 0.00002 0.00000 0.00061 0.00061 2.87093 D39 0.31469 0.00000 0.00000 0.00033 0.00033 0.31502 D40 1.19343 0.00009 0.00000 0.00141 0.00141 1.19484 D41 -0.62692 0.00012 0.00000 0.00185 0.00185 -0.62508 D42 3.10063 0.00009 0.00000 0.00157 0.00157 3.10220 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003278 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-2.000031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278986 1.412139 -0.000019 2 1 0 -1.281388 1.802868 -0.000065 3 6 0 0.255679 0.977470 1.206362 4 1 0 -0.200457 1.300518 2.125795 5 1 0 1.316512 0.824484 1.278778 6 6 0 0.255750 0.977466 -1.206350 7 1 0 1.316570 0.824388 -1.278671 8 1 0 -0.200317 1.300477 -2.125830 9 6 0 0.278986 -1.412139 -0.000019 10 1 0 1.281388 -1.802868 -0.000065 11 6 0 -0.255679 -0.977470 1.206362 12 1 0 0.200457 -1.300518 2.125795 13 1 0 -1.316512 -0.824484 1.278778 14 6 0 -0.255750 -0.977466 -1.206350 15 1 0 -1.316570 -0.824388 -1.278671 16 1 0 0.200317 -1.300477 -2.125830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389301 2.121161 0.000000 4 H 2.130191 2.437222 1.076001 0.000000 5 H 2.127504 3.056430 1.074251 1.801456 0.000000 6 C 1.389287 2.121133 2.412712 3.378710 2.706378 7 H 2.127488 3.056410 2.706347 3.757455 2.557450 8 H 2.130195 2.437209 3.378723 4.251626 3.757486 9 C 2.878868 3.573659 2.676962 3.479578 2.777457 10 H 3.573659 4.423703 3.199659 4.043038 2.922268 11 C 2.676962 3.199659 2.020712 2.457160 2.392502 12 H 3.479578 4.043038 2.457160 2.631753 2.545320 13 H 2.777457 2.922268 2.392502 2.545320 3.106753 14 C 2.676936 3.199580 3.147143 4.036764 3.448898 15 H 2.777335 2.922079 3.448775 4.165493 4.023985 16 H 3.479524 4.042904 4.036782 5.000212 4.165658 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.676936 2.777335 3.479524 0.000000 10 H 3.199580 2.922079 4.042904 1.075862 0.000000 11 C 3.147143 3.448775 4.036782 1.389301 2.121161 12 H 4.036764 4.165493 5.000212 2.130191 2.437222 13 H 3.448898 4.023985 4.165658 2.127504 3.056430 14 C 2.020741 2.392509 2.457141 1.389287 2.121133 15 H 2.392509 3.106750 2.545339 2.127488 3.056410 16 H 2.457141 2.545339 2.631629 2.130195 2.437209 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074251 1.801456 0.000000 14 C 2.412712 3.378710 2.706378 0.000000 15 H 2.706347 3.757455 2.557450 1.074245 0.000000 16 H 3.378723 4.251626 3.757486 1.076000 1.801468 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 -0.265200 1.414793 -0.000017 2 1 0 -1.263744 1.815279 -0.000064 3 6 0 0.265200 0.974929 1.206363 4 1 0 -0.187763 1.302411 2.125797 5 1 0 1.324491 0.811605 1.278780 6 6 0 0.265271 0.974925 -1.206349 7 1 0 1.324548 0.811509 -1.278670 8 1 0 -0.187624 1.302369 -2.125829 9 6 0 0.265200 -1.414793 -0.000017 10 1 0 1.263744 -1.815279 -0.000064 11 6 0 -0.265200 -0.974929 1.206363 12 1 0 0.187763 -1.302411 2.125797 13 1 0 -1.324491 -0.811605 1.278780 14 6 0 -0.265271 -0.974925 -1.206349 15 1 0 -1.324548 -0.811509 -1.278670 16 1 0 0.187624 -1.302369 -2.125829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896118 4.0334860 2.4711770 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 231.7455069112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905379 0.000000 0.000000 -0.424605 Ang= -50.25 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) = -231.619322329 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000018119 0.000022756 -0.000003840 2 1 -0.000000164 -0.000005136 0.000002077 3 6 -0.000008367 -0.000039245 -0.000046030 4 1 0.000004186 0.000018300 -0.000014529 5 1 -0.000007492 -0.000006660 -0.000025787 6 6 -0.000010754 -0.000029304 0.000050281 7 1 -0.000004365 -0.000006364 0.000022745 8 1 0.000005130 0.000020552 0.000015082 9 6 0.000018119 -0.000022756 -0.000003840 10 1 0.000000164 0.000005136 0.000002077 11 6 0.000008367 0.000039245 -0.000046030 12 1 -0.000004186 -0.000018300 -0.000014529 13 1 0.000007492 0.000006660 -0.000025787 14 6 0.000010754 0.000029304 0.000050281 15 1 0.000004365 0.000006364 0.000022745 16 1 -0.000005130 -0.000020552 0.000015082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050281 RMS 0.000021120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070340 RMS 0.000020120 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04953 0.00774 0.01169 0.02124 0.02401 Eigenvalues --- 0.02504 0.03557 0.04529 0.05161 0.06037 Eigenvalues --- 0.06166 0.06230 0.07046 0.07106 0.07315 Eigenvalues --- 0.07737 0.07992 0.08000 0.08350 0.08548 Eigenvalues --- 0.09248 0.10279 0.11517 0.14752 0.15111 Eigenvalues --- 0.16364 0.16975 0.22075 0.36478 0.36486 Eigenvalues --- 0.36699 0.36699 0.36699 0.36756 0.36851 Eigenvalues --- 0.36851 0.36852 0.36873 0.44376 0.47938 Eigenvalues --- 0.48862 0.49739 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62256 0.61375 -0.11184 -0.11184 0.11004 A12 R3 R12 R2 R11 1 0.11004 0.09098 0.09098 -0.08943 -0.08943 RFO step: Lambda0=1.525188149D-09 Lambda=-3.33871778D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040626 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.90D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R6 3.81859 -0.00002 0.00000 -0.00028 -0.00028 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00048 -0.00048 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A4 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A5 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75502 0.00001 0.00000 0.00029 0.00029 1.75530 A9 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A10 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07485 A11 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A17 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A18 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A19 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A20 1.75502 0.00001 0.00000 0.00029 0.00029 1.75530 A21 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A22 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A23 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A24 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A25 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77750 A26 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A27 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07485 A29 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31541 D2 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D3 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D4 -3.10222 -0.00001 0.00000 -0.00049 -0.00049 -3.10271 D5 0.62518 0.00000 0.00000 -0.00036 -0.00036 0.62482 D6 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D7 2.87093 0.00000 0.00000 0.00033 0.00033 2.87126 D8 0.31502 0.00001 0.00000 0.00055 0.00055 0.31557 D9 -1.59234 -0.00001 0.00000 0.00021 0.00021 -1.59213 D10 -0.62508 0.00000 0.00000 0.00045 0.00045 -0.62463 D11 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D12 1.19484 -0.00001 0.00000 0.00033 0.00033 1.19517 D13 0.95896 0.00003 0.00000 0.00043 0.00043 0.95939 D14 3.10386 0.00001 0.00000 0.00041 0.00041 3.10427 D15 -1.15921 0.00002 0.00000 0.00060 0.00060 -1.15861 D16 3.10386 0.00001 0.00000 0.00041 0.00041 3.10427 D17 -1.03443 -0.00001 0.00000 0.00039 0.00039 -1.03404 D18 0.98569 0.00001 0.00000 0.00058 0.00058 0.98627 D19 -1.15921 0.00002 0.00000 0.00060 0.00060 -1.15861 D20 0.98569 0.00001 0.00000 0.00058 0.00058 0.98627 D21 3.00581 0.00002 0.00000 0.00076 0.00076 3.00657 D22 -0.95911 -0.00003 0.00000 -0.00071 -0.00071 -0.95982 D23 1.15904 -0.00002 0.00000 -0.00091 -0.00091 1.15813 D24 -3.10401 -0.00001 0.00000 -0.00073 -0.00073 -3.10474 D25 1.15904 -0.00002 0.00000 -0.00091 -0.00091 1.15813 D26 -3.00599 -0.00002 0.00000 -0.00111 -0.00111 -3.00710 D27 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98679 D28 -3.10401 -0.00001 0.00000 -0.00073 -0.00073 -3.10474 D29 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98679 D30 1.03429 0.00001 0.00000 -0.00076 -0.00076 1.03353 D31 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D32 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31541 D33 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D34 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D35 -3.10222 -0.00001 0.00000 -0.00049 -0.00049 -3.10271 D36 0.62518 0.00000 0.00000 -0.00036 -0.00036 0.62482 D37 -1.59234 -0.00001 0.00000 0.00021 0.00021 -1.59213 D38 2.87093 0.00000 0.00000 0.00033 0.00033 2.87126 D39 0.31502 0.00001 0.00000 0.00055 0.00055 0.31557 D40 1.19484 -0.00001 0.00000 0.00033 0.00033 1.19517 D41 -0.62508 0.00000 0.00000 0.00045 0.00045 -0.62463 D42 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001596 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.661786D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1793 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5286 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8469 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8145 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4376 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4366 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5522 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1793 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1779 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5286 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8469 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5552 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4376 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0066 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.89 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8145 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8446 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4366 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5522 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4866 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2373 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7442 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8201 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.456 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4922 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0495 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2343 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8142 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7431 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4593 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9445 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8379 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4176 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8379 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2686 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4758 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4176 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4758 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2202 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.953 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.4082 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8464 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2305 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4851 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8464 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4851 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2602 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2373 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0509 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4866 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.456 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7442 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8201 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2343 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4922 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4593 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8142 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278986 1.412139 -0.000019 2 1 0 -1.281388 1.802868 -0.000065 3 6 0 0.255679 0.977470 1.206362 4 1 0 -0.200457 1.300518 2.125795 5 1 0 1.316512 0.824484 1.278778 6 6 0 0.255750 0.977466 -1.206350 7 1 0 1.316570 0.824388 -1.278671 8 1 0 -0.200317 1.300477 -2.125830 9 6 0 0.278986 -1.412139 -0.000019 10 1 0 1.281388 -1.802868 -0.000065 11 6 0 -0.255679 -0.977470 1.206362 12 1 0 0.200457 -1.300518 2.125795 13 1 0 -1.316512 -0.824484 1.278778 14 6 0 -0.255750 -0.977466 -1.206350 15 1 0 -1.316570 -0.824388 -1.278671 16 1 0 0.200317 -1.300477 -2.125830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389301 2.121161 0.000000 4 H 2.130191 2.437222 1.076001 0.000000 5 H 2.127504 3.056430 1.074251 1.801456 0.000000 6 C 1.389287 2.121133 2.412712 3.378710 2.706378 7 H 2.127488 3.056410 2.706347 3.757455 2.557450 8 H 2.130195 2.437209 3.378723 4.251626 3.757486 9 C 2.878868 3.573659 2.676962 3.479578 2.777457 10 H 3.573659 4.423703 3.199659 4.043038 2.922268 11 C 2.676962 3.199659 2.020712 2.457160 2.392502 12 H 3.479578 4.043038 2.457160 2.631753 2.545320 13 H 2.777457 2.922268 2.392502 2.545320 3.106753 14 C 2.676936 3.199580 3.147143 4.036764 3.448898 15 H 2.777335 2.922079 3.448775 4.165493 4.023985 16 H 3.479524 4.042904 4.036782 5.000212 4.165658 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.676936 2.777335 3.479524 0.000000 10 H 3.199580 2.922079 4.042904 1.075862 0.000000 11 C 3.147143 3.448775 4.036782 1.389301 2.121161 12 H 4.036764 4.165493 5.000212 2.130191 2.437222 13 H 3.448898 4.023985 4.165658 2.127504 3.056430 14 C 2.020741 2.392509 2.457141 1.389287 2.121133 15 H 2.392509 3.106750 2.545339 2.127488 3.056410 16 H 2.457141 2.545339 2.631629 2.130195 2.437209 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074251 1.801456 0.000000 14 C 2.412712 3.378710 2.706378 0.000000 15 H 2.706347 3.757455 2.557450 1.074245 0.000000 16 H 3.378723 4.251626 3.757486 1.076000 1.801468 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 -0.265200 1.414793 -0.000017 2 1 0 -1.263744 1.815279 -0.000064 3 6 0 0.265200 0.974929 1.206363 4 1 0 -0.187763 1.302411 2.125797 5 1 0 1.324491 0.811605 1.278780 6 6 0 0.265271 0.974925 -1.206349 7 1 0 1.324548 0.811509 -1.278670 8 1 0 -0.187624 1.302369 -2.125829 9 6 0 0.265200 -1.414793 -0.000017 10 1 0 1.263744 -1.815279 -0.000064 11 6 0 -0.265200 -0.974929 1.206363 12 1 0 0.187763 -1.302411 2.125797 13 1 0 -1.324491 -0.811605 1.278780 14 6 0 -0.265271 -0.974925 -1.206349 15 1 0 -1.324548 -0.811509 -1.278670 16 1 0 0.187624 -1.302369 -2.125829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896118 4.0334860 2.4711770 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407693 0.438471 -0.044486 -0.049698 0.438493 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372924 0.387630 0.397062 -0.112724 4 H -0.044486 -0.002380 0.387630 0.471787 -0.024086 0.003382 5 H -0.049698 0.002274 0.397062 -0.024086 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112724 0.003382 0.000558 5.372947 7 H -0.049700 0.002274 0.000558 -0.000042 0.001851 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052701 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055773 0.000219 0.093359 -0.010549 -0.020980 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093317 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049700 -0.044485 -0.052701 0.000010 -0.055773 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055773 0.000219 0.093359 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001851 -0.000042 -0.006375 0.000397 -0.020980 -0.000563 6 C 0.397064 0.387631 -0.055775 0.000218 -0.018448 0.000187 7 H 0.474370 -0.024084 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303585 0.407693 0.438471 -0.044486 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438471 -0.042395 5.372924 0.387630 12 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.471787 13 H -0.000005 -0.000011 -0.049698 0.002274 0.397062 -0.024086 14 C -0.020978 -0.010548 0.438493 -0.042400 -0.112724 0.003382 15 H 0.000957 -0.000563 -0.049700 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055775 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020980 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093317 -0.020978 -0.010548 7 H -0.000005 -0.020978 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049698 0.438493 -0.049700 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397062 -0.112724 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474376 0.000558 0.001851 -0.000042 14 C 0.000558 5.372947 0.397064 0.387631 15 H 0.001851 0.397064 0.474370 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 H 0.218416 5 H 0.223825 6 C -0.433385 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218416 13 H 0.223825 14 C -0.433385 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008857 14 C 0.008865 Electronic spatial extent (au): = 569.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9122 YY= -44.3414 ZZ= -35.6387 XY= -2.0897 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= -2.0897 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6024 YYYY= -404.2042 ZZZZ= -308.3035 XXXY= -3.8241 XXXZ= 0.0000 YYYX= -14.8409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6556 XXZZ= -68.8994 YYZZ= -111.4366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3989 N-N= 2.317455069112D+02 E-N=-1.001831025514D+03 KE= 2.312257508215D+02 Symmetry A KE= 1.160242722324D+02 Symmetry B KE= 1.152014785891D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|HW2413|24-Nov-2015| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.2789862922,1.412138879,-0.0000187329|H,-1.28138827 87,1.8028677274,-0.0000651911|C,0.2556792096,0.9774696422,1.2063616673 |H,-0.2004568864,1.300518268,2.1257954795|H,1.3165122508,0.8244842534, 1.2787782541|C,0.2557499317,0.9774661936,-1.20635007|H,1.3165702307,0. 8243883623,-1.2786713088|H,-0.2003173994,1.3004769328,-2.1258300982|C, 0.2789862922,-1.412138879,-0.0000187329|H,1.2813882787,-1.8028677274,- 0.0000651911|C,-0.2556792096,-0.9774696422,1.2063616673|H,0.2004568864 ,-1.300518268,2.1257954795|H,-1.3165122508,-0.8244842534,1.2787782541| C,-0.2557499317,-0.9774661936,-1.20635007|H,-1.3165702307,-0.824388362 3,-1.2786713088|H,0.2003173994,-1.3004769328,-2.1258300982||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.497e-009|RMSF=2.112e-0 05|Dipole=0.,0.,-0.000048|Quadrupole=1.5553227,-4.0276506,2.4723278,-1 .4994814,0.,0.|PG=C02 [X(C6H10)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:04:32 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2789862922,1.412138879,-0.0000187329 H,0,-1.2813882787,1.8028677274,-0.0000651911 C,0,0.2556792096,0.9774696422,1.2063616673 H,0,-0.2004568864,1.300518268,2.1257954795 H,0,1.3165122508,0.8244842534,1.2787782541 C,0,0.2557499317,0.9774661936,-1.20635007 H,0,1.3165702307,0.8243883623,-1.2786713088 H,0,-0.2003173994,1.3004769328,-2.1258300982 C,0,0.2789862922,-1.412138879,-0.0000187329 H,0,1.2813882787,-1.8028677274,-0.0000651911 C,0,-0.2556792096,-0.9774696422,1.2063616673 H,0,0.2004568864,-1.300518268,2.1257954795 H,0,-1.3165122508,-0.8244842534,1.2787782541 C,0,-0.2557499317,-0.9774661936,-1.20635007 H,0,-1.3165702307,-0.8243883623,-1.2786713088 H,0,0.2003173994,-1.3004769328,-2.1258300982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1793 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1779 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5286 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0066 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.89 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8469 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5552 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4376 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8901 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8446 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4366 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5522 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1793 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1779 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5286 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8469 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5552 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4376 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0066 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.89 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8145 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8446 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4366 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5522 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8901 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0083 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0509 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4866 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2373 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7442 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8201 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4922 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0495 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2343 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8142 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7431 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4593 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9445 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.8379 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.4176 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.8379 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.2686 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.4758 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.4176 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.4758 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2202 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.953 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.4082 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8464 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.4082 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.2305 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.4851 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.8464 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.4851 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.2602 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2373 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0509 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4866 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.456 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7442 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8201 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2343 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4922 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0495 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4593 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8142 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278986 1.412139 -0.000019 2 1 0 -1.281388 1.802868 -0.000065 3 6 0 0.255679 0.977470 1.206362 4 1 0 -0.200457 1.300518 2.125795 5 1 0 1.316512 0.824484 1.278778 6 6 0 0.255750 0.977466 -1.206350 7 1 0 1.316570 0.824388 -1.278671 8 1 0 -0.200317 1.300477 -2.125830 9 6 0 0.278986 -1.412139 -0.000019 10 1 0 1.281388 -1.802868 -0.000065 11 6 0 -0.255679 -0.977470 1.206362 12 1 0 0.200457 -1.300518 2.125795 13 1 0 -1.316512 -0.824484 1.278778 14 6 0 -0.255750 -0.977466 -1.206350 15 1 0 -1.316570 -0.824388 -1.278671 16 1 0 0.200317 -1.300477 -2.125830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389301 2.121161 0.000000 4 H 2.130191 2.437222 1.076001 0.000000 5 H 2.127504 3.056430 1.074251 1.801456 0.000000 6 C 1.389287 2.121133 2.412712 3.378710 2.706378 7 H 2.127488 3.056410 2.706347 3.757455 2.557450 8 H 2.130195 2.437209 3.378723 4.251626 3.757486 9 C 2.878868 3.573659 2.676962 3.479578 2.777457 10 H 3.573659 4.423703 3.199659 4.043038 2.922268 11 C 2.676962 3.199659 2.020712 2.457160 2.392502 12 H 3.479578 4.043038 2.457160 2.631753 2.545320 13 H 2.777457 2.922268 2.392502 2.545320 3.106753 14 C 2.676936 3.199580 3.147143 4.036764 3.448898 15 H 2.777335 2.922079 3.448775 4.165493 4.023985 16 H 3.479524 4.042904 4.036782 5.000212 4.165658 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.676936 2.777335 3.479524 0.000000 10 H 3.199580 2.922079 4.042904 1.075862 0.000000 11 C 3.147143 3.448775 4.036782 1.389301 2.121161 12 H 4.036764 4.165493 5.000212 2.130191 2.437222 13 H 3.448898 4.023985 4.165658 2.127504 3.056430 14 C 2.020741 2.392509 2.457141 1.389287 2.121133 15 H 2.392509 3.106750 2.545339 2.127488 3.056410 16 H 2.457141 2.545339 2.631629 2.130195 2.437209 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074251 1.801456 0.000000 14 C 2.412712 3.378710 2.706378 0.000000 15 H 2.706347 3.757455 2.557450 1.074245 0.000000 16 H 3.378723 4.251626 3.757486 1.076000 1.801468 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 -0.265200 1.414793 -0.000017 2 1 0 -1.263744 1.815279 -0.000064 3 6 0 0.265200 0.974929 1.206363 4 1 0 -0.187763 1.302411 2.125797 5 1 0 1.324491 0.811605 1.278780 6 6 0 0.265271 0.974925 -1.206349 7 1 0 1.324548 0.811509 -1.278670 8 1 0 -0.187624 1.302369 -2.125829 9 6 0 0.265200 -1.414793 -0.000017 10 1 0 1.263744 -1.815279 -0.000064 11 6 0 -0.265200 -0.974929 1.206363 12 1 0 0.187763 -1.302411 2.125797 13 1 0 -1.324491 -0.811605 1.278780 14 6 0 -0.265271 -0.974925 -1.206349 15 1 0 -1.324548 -0.811509 -1.278670 16 1 0 0.187624 -1.302369 -2.125829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896118 4.0334860 2.4711770 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 231.7455069112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant_derivative.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) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (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) = -231.619322329 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.42D-12 7.61D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-12 3.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.86D-08. 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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.76D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-07 1.80D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-09 1.99D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.49D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.21D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407693 0.438471 -0.044486 -0.049698 0.438493 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372924 0.387630 0.397062 -0.112724 4 H -0.044486 -0.002380 0.387630 0.471787 -0.024086 0.003382 5 H -0.049698 0.002274 0.397062 -0.024086 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112724 0.003382 0.000558 5.372947 7 H -0.049700 0.002274 0.000558 -0.000042 0.001851 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052701 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055773 0.000219 0.093359 -0.010549 -0.020980 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093317 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049700 -0.044485 -0.052701 0.000010 -0.055773 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055773 0.000219 0.093359 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001851 -0.000042 -0.006375 0.000397 -0.020980 -0.000563 6 C 0.397064 0.387631 -0.055775 0.000218 -0.018448 0.000187 7 H 0.474370 -0.024084 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303585 0.407693 0.438471 -0.044486 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438471 -0.042395 5.372924 0.387630 12 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.471787 13 H -0.000005 -0.000011 -0.049698 0.002274 0.397062 -0.024086 14 C -0.020978 -0.010548 0.438493 -0.042400 -0.112724 0.003382 15 H 0.000957 -0.000563 -0.049700 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055775 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020980 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093317 -0.020978 -0.010548 7 H -0.000005 -0.020978 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049698 0.438493 -0.049700 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397062 -0.112724 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474376 0.000558 0.001851 -0.000042 14 C 0.000558 5.372947 0.397064 0.387631 15 H 0.001851 0.397064 0.474370 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 H 0.218416 5 H 0.223825 6 C -0.433385 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218416 13 H 0.223825 14 C -0.433385 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008857 14 C 0.008865 APT charges: 1 1 C -0.212414 2 H 0.027393 3 C 0.084235 4 H 0.017986 5 H -0.009715 6 C 0.084223 7 H -0.009709 8 H 0.018002 9 C -0.212414 10 H 0.027393 11 C 0.084235 12 H 0.017986 13 H -0.009715 14 C 0.084223 15 H -0.009709 16 H 0.018002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185022 3 C 0.092506 6 C 0.092516 9 C -0.185022 11 C 0.092506 14 C 0.092516 Electronic spatial extent (au): = 569.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9122 YY= -44.3414 ZZ= -35.6387 XY= -2.0897 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= -2.0897 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6024 YYYY= -404.2042 ZZZZ= -308.3035 XXXY= -3.8241 XXXZ= 0.0000 YYYX= -14.8409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6556 XXZZ= -68.8994 YYZZ= -111.4366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3989 N-N= 2.317455069112D+02 E-N=-1.001831025504D+03 KE= 2.312257508174D+02 Symmetry A KE= 1.160242722317D+02 Symmetry B KE= 1.152014785856D+02 Exact polarizability: 49.668 -5.667 64.256 0.000 0.000 70.958 Approx polarizability: 45.750 -7.231 63.984 0.000 0.000 69.211 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 --- -817.8843 -0.0012 -0.0012 -0.0010 2.1884 5.6424 Low frequencies --- 8.1976 209.6293 395.8896 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4508694 8.0418002 2.5533745 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0065008 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8843 209.6293 395.8896 Red. masses -- 9.8846 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8314 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9659 Depolar (P) -- 0.2452 0.3138 0.3829 Depolar (U) -- 0.3939 0.4776 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 5 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 8 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 12 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 13 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 14 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 15 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 16 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 4 5 6 B B A Frequencies -- 419.1652 421.9383 496.9471 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3643 0.0000 Raman Activ -- 17.2348 0.0000 3.8873 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 0.15 0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 4 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 -0.08 0.03 0.36 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 7 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.03 -0.36 8 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 -0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 11 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 12 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 13 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 0.08 -0.03 0.36 14 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 15 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.03 -0.36 16 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 7 8 9 B A B Frequencies -- 527.9411 574.7050 876.1794 Red. masses -- 1.5776 2.6358 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5311 Raman Activ -- 0.0000 36.1811 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 5 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 8 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 12 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 13 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 14 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 15 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 16 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 10 11 12 A A B Frequencies -- 876.6084 905.2733 909.6225 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1257 0.0000 Raman Activ -- 9.7570 0.0000 0.7362 Depolar (P) -- 0.7227 0.3295 0.7500 Depolar (U) -- 0.8390 0.4957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 4 1 0.16 0.31 0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 7 1 -0.04 -0.14 0.06 0.05 0.18 0.03 0.08 0.29 -0.20 8 1 0.16 0.31 -0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 11 6 0.02 -0.01 0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 12 1 -0.16 -0.31 0.02 0.17 0.42 0.02 0.26 0.20 -0.11 13 1 0.04 0.14 -0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 14 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 15 1 0.04 0.14 0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 16 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 13 14 15 A A B Frequencies -- 1019.0852 1087.1341 1097.1600 Red. masses -- 1.2972 1.9480 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5092 0.0000 38.4070 Raman Activ -- 0.0000 36.3218 0.0000 Depolar (P) -- 0.7483 0.1277 0.7500 Depolar (U) -- 0.8560 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 -0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 3 6 -0.08 0.00 0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 4 1 0.23 0.01 0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 5 1 -0.10 -0.24 -0.29 0.01 0.02 -0.09 0.05 0.24 0.08 6 6 0.08 0.00 0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 7 1 0.10 0.24 -0.29 0.01 0.02 0.09 0.05 0.24 -0.08 8 1 -0.23 -0.01 0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 9 6 0.00 0.00 0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 -0.20 0.19 0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 0.01 0.02 0.03 0.12 0.02 -0.01 0.06 12 1 -0.23 -0.01 0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 13 1 0.10 0.24 -0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 14 6 -0.08 0.00 0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 15 1 -0.10 -0.24 -0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 16 1 0.23 0.01 0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 16 17 18 B B A Frequencies -- 1107.3654 1135.2441 1137.1422 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3468 2.7743 Raman Activ -- 3.5511 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1797 Depolar (U) -- 0.8571 0.8571 0.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16 3 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01 4 1 -0.10 0.26 -0.16 -0.09 0.31 -0.26 0.05 -0.24 0.12 5 1 -0.03 -0.23 0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18 6 6 -0.03 0.01 -0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01 7 1 0.03 0.23 0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18 8 1 0.10 -0.26 -0.16 -0.09 0.31 0.26 -0.05 0.24 0.12 9 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16 11 6 0.03 -0.01 0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01 12 1 -0.10 0.26 0.16 -0.09 0.31 0.26 -0.05 0.24 0.12 13 1 -0.03 -0.23 -0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18 14 6 -0.03 0.01 0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01 15 1 0.03 0.23 -0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18 16 1 0.10 -0.26 0.16 -0.09 0.31 -0.26 0.05 -0.24 0.12 19 20 21 A A B Frequencies -- 1164.8666 1221.8352 1247.2809 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9698 12.5489 7.7199 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 2 1 0.05 0.20 0.00 -0.08 -0.28 0.00 0.00 0.00 0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 0.02 0.07 -0.01 4 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 -0.09 -0.34 0.06 5 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 -0.05 -0.33 0.05 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 -0.02 -0.07 -0.01 7 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 0.05 0.33 0.05 8 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 0.09 0.34 0.06 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 10 1 -0.05 -0.20 0.00 0.08 0.28 0.00 0.00 0.00 -0.01 11 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 0.02 0.07 0.01 12 1 0.00 0.40 0.20 0.01 -0.04 -0.02 -0.09 -0.34 -0.06 13 1 0.01 0.16 0.01 0.12 0.43 -0.03 -0.05 -0.33 -0.05 14 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 -0.02 -0.07 0.01 15 1 0.01 0.16 -0.01 0.12 0.43 0.03 0.05 0.33 -0.05 16 1 0.00 0.40 -0.20 0.01 -0.04 0.02 0.09 0.34 -0.06 22 23 24 B A A Frequencies -- 1267.0313 1367.9144 1391.4006 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2129 2.9448 0.0000 Raman Activ -- 0.0000 0.0000 23.8415 Depolar (P) -- 0.7500 0.5296 0.2107 Depolar (U) -- 0.8571 0.6925 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 5 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 8 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 12 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 13 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 14 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 15 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 16 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 25 26 27 B B A Frequencies -- 1411.9862 1414.2551 1575.2780 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1233 0.0004 0.0000 Depolar (P) -- 0.7500 0.7500 0.1529 Depolar (U) -- 0.8571 0.8571 0.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.04 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 8 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 0.05 -0.03 -0.05 -0.08 0.04 0.03 -0.02 0.02 -0.01 12 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 13 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 14 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 15 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 16 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 28 29 30 B A B Frequencies -- 1605.9839 1677.7047 1679.4368 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8905 2.3745 2.0325 IR Inten -- 0.0000 0.1989 11.4857 Raman Activ -- 18.3051 0.0000 0.0000 Depolar (P) -- 0.7500 0.2005 0.7500 Depolar (U) -- 0.8571 0.3341 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 4 1 0.29 -0.07 0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 5 1 -0.01 0.08 0.26 -0.03 0.11 0.34 0.05 -0.07 -0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 7 1 0.01 -0.08 0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 8 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 11 6 -0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 12 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 13 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 0.05 -0.07 0.33 14 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 15 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 16 1 -0.29 0.07 -0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 31 32 33 A B B Frequencies -- 1680.7082 1731.9595 3299.1177 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4461 6.8005 IR Inten -- 0.0000 0.0000 18.9797 Raman Activ -- 18.7658 3.3484 0.0252 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 0.26 -0.11 0.00 3 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 -0.01 0.00 -0.03 4 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 -0.17 0.11 0.33 5 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 0.26 -0.05 0.01 6 6 -0.03 0.01 0.06 -0.03 0.02 0.11 -0.01 0.00 0.03 7 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 0.25 -0.05 -0.01 8 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 -0.16 0.11 -0.31 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 -0.02 0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 0.26 -0.11 0.00 11 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 -0.01 0.00 0.03 12 1 -0.33 0.06 0.15 -0.22 0.03 0.02 -0.17 0.11 -0.33 13 1 0.05 -0.07 0.32 0.06 -0.04 0.32 0.26 -0.05 -0.01 14 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 -0.01 0.00 -0.03 15 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 0.25 -0.05 0.01 16 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 -0.16 0.11 0.31 34 35 36 B A A Frequencies -- 3299.6218 3303.9074 3305.9906 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0096 0.0011 42.1583 Raman Activ -- 48.6224 148.5282 0.0032 Depolar (P) -- 0.7500 0.2706 0.4238 Depolar (U) -- 0.8571 0.4259 0.5953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 4 1 0.16 -0.11 -0.31 0.15 -0.10 -0.30 -0.16 0.11 0.31 5 1 -0.31 0.06 -0.01 -0.23 0.04 -0.01 0.33 -0.06 0.02 6 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 7 1 0.33 -0.06 -0.01 -0.23 0.04 0.01 -0.33 0.06 0.02 8 1 -0.17 0.11 -0.33 0.15 -0.10 0.29 0.16 -0.11 0.31 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 12 1 0.16 -0.11 0.31 -0.15 0.10 -0.30 0.16 -0.11 0.31 13 1 -0.31 0.06 0.01 0.23 -0.04 -0.01 -0.33 0.06 0.02 14 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 15 1 0.33 -0.06 0.01 0.23 -0.04 0.01 0.33 -0.06 0.02 16 1 -0.17 0.11 0.33 -0.15 0.10 0.29 -0.16 0.11 0.31 37 38 39 B A A Frequencies -- 3316.7622 3319.3576 3372.4055 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0340 7.4689 IR Inten -- 26.6188 0.0000 6.2199 Raman Activ -- 0.0000 320.6700 0.0020 Depolar (P) -- 0.7500 0.1409 0.5891 Depolar (U) -- 0.8571 0.2469 0.7414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.01 -0.02 4 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 -0.14 0.10 0.29 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.02 -0.36 0.06 -0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.02 7 1 -0.21 0.04 0.01 0.26 -0.05 -0.02 0.36 -0.06 -0.03 8 1 0.04 -0.02 0.08 -0.06 0.04 -0.12 0.14 -0.10 0.29 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.02 12 1 0.04 -0.02 0.07 0.06 -0.04 0.12 0.14 -0.10 0.29 13 1 -0.21 0.04 0.01 -0.26 0.05 0.02 0.36 -0.06 -0.03 14 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 -0.01 -0.02 15 1 -0.21 0.04 -0.01 -0.26 0.05 -0.02 -0.36 0.06 -0.03 16 1 0.04 -0.02 -0.08 0.06 -0.04 -0.12 -0.14 0.10 0.29 40 41 42 A B B Frequencies -- 3378.0257 3378.4059 3382.9187 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3141 Raman Activ -- 124.7381 93.3502 0.0019 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 4 1 0.14 -0.10 -0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 5 1 0.35 -0.06 0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 6 6 -0.04 0.01 -0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 7 1 0.35 -0.06 -0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 8 1 0.14 -0.10 0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 12 1 -0.14 0.10 -0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 13 1 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 14 6 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 15 1 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 16 1 -0.14 0.10 0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22306 447.43957 730.31644 X 0.02258 0.00000 0.99974 Y 0.99974 0.00000 -0.02258 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58961 4.03349 2.47118 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.3 (Joules/Mol) 95.76871 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.60 603.08 607.07 715.00 (Kelvin) 759.59 826.87 1260.63 1261.24 1302.48 1308.74 1466.23 1564.14 1578.57 1593.25 1633.36 1636.09 1675.98 1757.95 1794.56 1822.97 1968.12 2001.91 2031.53 2034.80 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124765 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409294D-57 -57.387964 -132.140671 Total V=0 0.646995D+13 12.810901 29.498189 Vib (Bot) 0.218263D-69 -69.661020 -160.400427 Vib (Bot) 1 0.947605D+00 -0.023373 -0.053818 Vib (Bot) 2 0.451568D+00 -0.345277 -0.795030 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869479 Vib (Bot) 4 0.415532D+00 -0.381395 -0.878195 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103764 Vib (Bot) 6 0.303510D+00 -0.517827 -1.192340 Vib (Bot) 7 0.266553D+00 -0.574216 -1.322182 Vib (V=0) 0.345020D+01 0.537845 1.238433 Vib (V=0) 1 0.157143D+01 0.196294 0.451984 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141898 Vib (V=0) 4 0.115013D+01 0.060746 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641592D+05 4.807259 11.069122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018118 0.000022756 -0.000003841 2 1 -0.000000164 -0.000005135 0.000002077 3 6 -0.000008366 -0.000039247 -0.000046029 4 1 0.000004186 0.000018300 -0.000014528 5 1 -0.000007492 -0.000006660 -0.000025787 6 6 -0.000010754 -0.000029303 0.000050281 7 1 -0.000004366 -0.000006365 0.000022745 8 1 0.000005130 0.000020552 0.000015082 9 6 0.000018118 -0.000022756 -0.000003841 10 1 0.000000164 0.000005135 0.000002077 11 6 0.000008366 0.000039247 -0.000046029 12 1 -0.000004186 -0.000018300 -0.000014528 13 1 0.000007492 0.000006660 -0.000025787 14 6 0.000010754 0.000029303 0.000050281 15 1 0.000004366 0.000006365 0.000022745 16 1 -0.000005130 -0.000020552 0.000015082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050281 RMS 0.000021120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070340 RMS 0.000020120 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R12 1 -0.55169 0.55168 0.14749 0.14749 -0.14748 R3 D42 D11 D4 D35 1 -0.14748 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036838 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.54D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81859 -0.00002 0.00000 -0.00053 -0.00053 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00058 -0.00058 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A9 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A10 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A19 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A20 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A21 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A22 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A23 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A25 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A26 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A27 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A30 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 -0.31505 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D2 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D3 1.59239 0.00001 0.00000 -0.00015 -0.00015 1.59224 D4 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D5 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D6 -1.19478 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D7 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D8 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D9 -1.59234 -0.00001 0.00000 0.00009 0.00009 -1.59224 D10 -0.62508 0.00000 0.00000 0.00004 0.00004 -0.62503 D11 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D12 1.19484 -0.00001 0.00000 0.00003 0.00003 1.19487 D13 0.95896 0.00003 0.00000 0.00054 0.00054 0.95950 D14 3.10386 0.00001 0.00000 0.00068 0.00068 3.10453 D15 -1.15921 0.00002 0.00000 0.00081 0.00081 -1.15839 D16 3.10386 0.00001 0.00000 0.00068 0.00068 3.10453 D17 -1.03443 -0.00001 0.00000 0.00082 0.00082 -1.03362 D18 0.98569 0.00001 0.00000 0.00095 0.00095 0.98664 D19 -1.15921 0.00002 0.00000 0.00081 0.00081 -1.15839 D20 0.98569 0.00001 0.00000 0.00095 0.00095 0.98664 D21 3.00581 0.00002 0.00000 0.00109 0.00109 3.00690 D22 -0.95911 -0.00003 0.00000 -0.00039 -0.00039 -0.95950 D23 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D24 -3.10401 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D25 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D26 -3.00599 -0.00002 0.00000 -0.00091 -0.00091 -3.00690 D27 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D28 -3.10401 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D29 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D30 1.03429 0.00001 0.00000 -0.00067 -0.00067 1.03362 D31 1.59239 0.00001 0.00000 -0.00015 -0.00015 1.59224 D32 -0.31505 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D33 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D34 -1.19478 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D35 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D36 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D37 -1.59234 -0.00001 0.00000 0.00009 0.00009 -1.59224 D38 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D39 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D40 1.19484 -0.00001 0.00000 0.00003 0.00003 1.19487 D41 -0.62508 0.00000 0.00000 0.00004 0.00004 -0.62503 D42 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.482630D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1793 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5286 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8469 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8145 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4376 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4366 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5522 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1793 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1779 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5286 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8469 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5552 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4376 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0066 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.89 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8145 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8446 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4366 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5522 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4866 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2373 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7442 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8201 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.456 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4922 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0495 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2343 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8142 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7431 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4593 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9445 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8379 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4176 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8379 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2686 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4758 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4176 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4758 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2202 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.953 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.4082 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8464 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2305 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4851 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8464 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4851 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2602 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2373 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0509 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4866 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.456 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7442 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8201 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2343 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4922 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4593 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8142 -DE/DX = 0.0 ! ! 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EDISON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:04:41 2015.