Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. 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 04-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\TUTORIAL\boat_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scrf=check geom=connecti vity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- boat_b3lyp ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06943 1.20672 0.17903 C 1.38985 0.00089 -0.41389 C 1.07055 -1.20609 0.17763 C -1.06942 -1.20666 0.17912 C -1.38962 -0.00082 -0.41402 C -1.07068 1.20602 0.17766 H 1.27551 2.12481 -0.3386 H 1.56729 0.0015 -1.47554 H -1.56775 -0.00172 -1.47551 H -1.0971 1.28126 1.24892 H -1.27707 2.12313 -0.34162 H 1.09481 1.28025 1.25045 H 1.27685 -2.123 -0.34204 H 1.09739 -1.28172 1.24888 H -1.09492 -1.28029 1.25054 H -1.27571 -2.12462 -0.33868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3793 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6597 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.84 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0615 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3918 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6886 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6836 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.458 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4447 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3945 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6257 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8616 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0814 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.391 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6848 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3707 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4015 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0686 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8526 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6411 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6919 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6794 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4562 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4742 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3819 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3716 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0823 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8582 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6423 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6866 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7865 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8206 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.034 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4269 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.3901 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -167.0028 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0788 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.208 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.2989 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.4658 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.405 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0882 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.0369 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0923 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5854 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7061 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.9729 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4857 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.9037 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.3631 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9045 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0973 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.0328 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.4634 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.2666 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.6032 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0994 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.2378 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.1076 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.3962 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.8195 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8646 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.3677 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9482 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.061 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.3769 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7371 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.423 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 176.004 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.9433 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.8965 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.3236 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.069428 1.206718 0.179033 2 6 0 1.389850 0.000894 -0.413890 3 6 0 1.070548 -1.206085 0.177628 4 6 0 -1.069417 -1.206660 0.179123 5 6 0 -1.389616 -0.000822 -0.414017 6 6 0 -1.070676 1.206023 0.177658 7 1 0 1.275509 2.124813 -0.338601 8 1 0 1.567293 0.001497 -1.475539 9 1 0 -1.567748 -0.001722 -1.475513 10 1 0 -1.097102 1.281263 1.248920 11 1 0 -1.277070 2.123129 -0.341621 12 1 0 1.094807 1.280250 1.250455 13 1 0 1.276847 -2.123000 -0.342039 14 1 0 1.097395 -1.281716 1.248875 15 1 0 -1.094923 -1.280293 1.250543 16 1 0 -1.275712 -2.124624 -0.338685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381391 0.000000 3 C 2.412804 1.381537 0.000000 4 C 3.224756 2.803185 2.139966 0.000000 5 C 2.802990 2.779466 2.802697 1.381445 0.000000 6 C 2.140104 2.802936 3.225385 2.412684 1.381404 7 H 1.073925 2.128327 3.376890 4.106755 3.409825 8 H 2.106664 1.076375 2.106649 3.339130 3.141678 9 H 3.339543 3.142361 3.338259 2.106663 1.076340 10 H 2.417450 3.254107 3.468901 2.708320 2.120062 11 H 2.572342 3.409042 4.106653 3.376654 2.128162 12 H 1.074242 2.119870 2.708027 3.466460 3.253301 13 H 3.376620 2.128111 1.073940 2.572207 3.408643 14 H 2.708810 2.120238 1.074250 2.417660 3.254401 15 H 3.466666 3.253594 2.417834 1.074250 2.120059 16 H 4.106768 3.410087 2.572008 1.073936 2.128188 6 7 8 9 10 6 C 0.000000 7 H 2.572019 0.000000 8 H 3.338086 2.426157 0.000000 9 H 2.106824 3.728114 3.135042 0.000000 10 H 1.074226 2.976757 4.019885 3.047966 0.000000 11 H 1.073934 2.552582 3.725251 2.425943 1.808576 12 H 2.417792 1.808602 3.047867 4.020392 2.191910 13 H 4.106501 4.247815 2.425421 3.725091 4.444749 14 H 3.469421 3.762479 3.047929 4.020406 3.374119 15 H 2.708033 4.442869 4.020187 3.047900 2.561558 16 H 3.376664 4.956455 3.727667 2.425773 3.761975 11 12 13 14 15 11 H 0.000000 12 H 2.978415 0.000000 13 H 4.955009 3.761820 0.000000 14 H 4.445305 2.561968 1.808583 0.000000 15 H 3.761841 3.369170 2.978552 2.192319 0.000000 16 H 4.247754 4.442734 2.552562 2.976991 1.808652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069428 1.206718 0.179033 2 6 0 1.389850 0.000894 -0.413890 3 6 0 1.070548 -1.206085 0.177628 4 6 0 -1.069417 -1.206660 0.179123 5 6 0 -1.389616 -0.000822 -0.414017 6 6 0 -1.070676 1.206023 0.177658 7 1 0 1.275509 2.124813 -0.338601 8 1 0 1.567293 0.001497 -1.475539 9 1 0 -1.567748 -0.001722 -1.475513 10 1 0 -1.097102 1.281263 1.248920 11 1 0 -1.277070 2.123129 -0.341621 12 1 0 1.094807 1.280250 1.250455 13 1 0 1.276847 -2.123000 -0.342039 14 1 0 1.097395 -1.281716 1.248875 15 1 0 -1.094923 -1.280293 1.250543 16 1 0 -1.275712 -2.124624 -0.338685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349978 3.7586737 2.3801959 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317650560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540468450 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.90D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 247 with 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75960 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38162 -0.37378 -0.35302 -0.34426 Alpha occ. eigenvalues -- -0.33462 -0.23462 -0.20691 Alpha virt. eigenvalues -- 0.00097 0.02220 0.09752 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14696 0.17900 0.18954 0.19806 Alpha virt. eigenvalues -- 0.20296 0.23937 0.24201 0.26941 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48177 0.50550 0.54229 Alpha virt. eigenvalues -- 0.55705 0.55979 0.57932 0.61238 0.62066 Alpha virt. eigenvalues -- 0.64046 0.64996 0.67851 0.72204 0.74159 Alpha virt. eigenvalues -- 0.78737 0.80562 0.84662 0.86291 0.88312 Alpha virt. eigenvalues -- 0.88548 0.89227 0.90479 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95245 0.96985 0.99363 1.02554 1.13154 Alpha virt. eigenvalues -- 1.15347 1.22153 1.24557 1.29299 1.42459 Alpha virt. eigenvalues -- 1.52167 1.55512 1.56340 1.63373 1.66376 Alpha virt. eigenvalues -- 1.73485 1.77622 1.82362 1.86831 1.91878 Alpha virt. eigenvalues -- 1.97187 2.03272 2.05897 2.07532 2.10060 Alpha virt. eigenvalues -- 2.10204 2.17881 2.19787 2.27054 2.27195 Alpha virt. eigenvalues -- 2.32434 2.33690 2.38871 2.52124 2.53134 Alpha virt. eigenvalues -- 2.59522 2.61006 2.77420 2.82977 2.87293 Alpha virt. eigenvalues -- 2.92567 4.14229 4.27744 4.31846 4.40360 Alpha virt. eigenvalues -- 4.43179 4.54723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096433 0.575996 -0.041919 -0.025116 -0.029088 0.108754 2 C 0.575996 4.718003 0.575799 -0.029091 -0.050077 -0.029051 3 C -0.041919 0.575799 5.096652 0.108870 -0.029058 -0.025147 4 C -0.025116 -0.029091 0.108870 5.096457 0.575877 -0.041901 5 C -0.029088 -0.050077 -0.029058 0.575877 4.717877 0.575947 6 C 0.108754 -0.029051 -0.025147 -0.041901 0.575947 5.096590 7 H 0.366588 -0.025935 0.005720 0.000256 0.000409 -0.008865 8 H -0.056223 0.380613 -0.056219 0.000439 -0.001402 0.000432 9 H 0.000438 -0.001401 0.000435 -0.056221 0.380609 -0.056205 10 H -0.014693 -0.001677 0.001407 -0.009750 -0.035263 0.372703 11 H -0.008839 0.000406 0.000256 0.005720 -0.025943 0.366576 12 H 0.372689 -0.035306 -0.009740 0.001414 -0.001684 -0.014693 13 H 0.005720 -0.025948 0.366575 -0.008853 0.000405 0.000257 14 H -0.009739 -0.035259 0.372685 -0.014689 -0.001675 0.001406 15 H 0.001413 -0.001683 -0.014695 0.372700 -0.035290 -0.009744 16 H 0.000256 0.000410 -0.008865 0.366580 -0.025943 0.005721 7 8 9 10 11 12 1 C 0.366588 -0.056223 0.000438 -0.014693 -0.008839 0.372689 2 C -0.025935 0.380613 -0.001401 -0.001677 0.000406 -0.035306 3 C 0.005720 -0.056219 0.000435 0.001407 0.000256 -0.009740 4 C 0.000256 0.000439 -0.056221 -0.009750 0.005720 0.001414 5 C 0.000409 -0.001402 0.380609 -0.035263 -0.025943 -0.001684 6 C -0.008865 0.000432 -0.056205 0.372703 0.366576 -0.014693 7 H 0.567270 -0.007520 0.000076 0.001113 -0.002165 -0.042046 8 H -0.007520 0.619703 -0.000458 -0.000072 0.000078 0.006189 9 H 0.000076 -0.000458 0.619643 0.006184 -0.007523 -0.000072 10 H 0.001113 -0.000072 0.006184 0.574855 -0.042049 -0.005141 11 H -0.002165 0.000078 -0.007523 -0.042049 0.567308 0.001116 12 H -0.042046 0.006189 -0.000072 -0.005141 0.001116 0.574954 13 H -0.000240 -0.007531 0.000078 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006185 -0.000072 -0.000226 -0.000011 0.005328 15 H -0.000011 -0.000072 0.006187 0.005328 -0.000053 -0.000227 16 H -0.000002 0.000076 -0.007521 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009739 0.001413 0.000256 2 C -0.025948 -0.035259 -0.001683 0.000410 3 C 0.366575 0.372685 -0.014695 -0.008865 4 C -0.008853 -0.014689 0.372700 0.366580 5 C 0.000405 -0.001675 -0.035290 -0.025943 6 C 0.000257 0.001406 -0.009744 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007531 0.006185 -0.000072 0.000076 9 H 0.000078 -0.000072 0.006187 -0.007521 10 H -0.000011 -0.000226 0.005328 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005328 -0.000227 -0.000011 13 H 0.567328 -0.042042 0.001116 -0.002166 14 H -0.042042 0.574856 -0.005138 0.001112 15 H 0.001116 -0.005138 0.574902 -0.042038 16 H -0.002166 0.001112 -0.042038 0.567295 Mulliken charges: 1 1 C -0.342670 2 C -0.015798 3 C -0.342754 4 C -0.342691 5 C -0.015701 6 C -0.342780 7 H 0.145404 8 H 0.115782 9 H 0.115822 10 H 0.147345 11 H 0.145365 12 H 0.147283 13 H 0.145367 14 H 0.147334 15 H 0.147304 16 H 0.145388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049983 2 C 0.099983 3 C -0.050053 4 C -0.049999 5 C 0.100121 6 C -0.050070 APT charges: 1 1 C -0.861215 2 C -0.425333 3 C -0.861540 4 C -0.861166 5 C -0.425703 6 C -0.861304 7 H 0.496321 8 H 0.400079 9 H 0.400333 10 H 0.377869 11 H 0.496149 12 H 0.377534 13 H 0.496071 14 H 0.377994 15 H 0.377637 16 H 0.496273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012640 2 C -0.025254 3 C 0.012525 4 C 0.012744 5 C -0.025370 6 C 0.012714 Electronic spatial extent (au): = 585.5506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.0000 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6450 YY= -35.5369 ZZ= -35.4734 XY= -0.0014 XZ= 0.0012 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7599 YY= 2.3482 ZZ= 2.4117 XY= -0.0014 XZ= 0.0012 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0081 YYY= 0.0048 ZZZ= 1.1660 XYY= -0.0013 XXY= -0.0014 XXZ= -2.1693 XZZ= -0.0022 YZZ= -0.0018 YYZ= -1.5953 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3555 YYYY= -311.9724 ZZZZ= -93.7867 XXXY= -0.0091 XXXZ= 0.0083 YYYX= 0.0126 YYYZ= -0.0002 ZZZX= 0.0027 ZZZY= 0.0001 XXYY= -115.8617 XXZZ= -75.5292 YYZZ= -68.7233 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= -0.0100 N-N= 2.288317650560D+02 E-N=-1.000083475730D+03 KE= 2.325253815265D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.735 -0.017 133.406 0.000 0.006 79.724 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002412005 0.002087734 -0.001132732 2 6 0.009518139 -0.000047039 0.002248099 3 6 -0.002432162 -0.002066708 -0.001173384 4 6 0.002480286 -0.002096273 -0.001184662 5 6 -0.009618137 -0.000019441 0.002312190 6 6 0.002438558 0.002111800 -0.001179155 7 1 0.002867101 0.008253661 -0.003803030 8 1 0.001032498 0.000017526 -0.010226029 9 1 -0.001005450 0.000007929 -0.010248644 10 1 -0.000748264 0.001041442 0.008948453 11 1 -0.002872614 0.008251355 -0.003804656 12 1 0.000743171 0.001047791 0.008948490 13 1 0.002872854 -0.008254360 -0.003795183 14 1 0.000741989 -0.001040499 0.008936358 15 1 -0.000745186 -0.001035141 0.008937366 16 1 -0.002860778 -0.008259776 -0.003783480 ------------------------------------------------------------------- Cartesian Forces: Max 0.010248644 RMS 0.004876670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012887478 RMS 0.004350119 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03702 0.00247 0.00747 0.00944 0.01300 Eigenvalues --- 0.01492 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05567 0.05581 0.05663 0.05898 0.06185 Eigenvalues --- 0.07163 0.07250 0.08426 0.11016 0.11049 Eigenvalues --- 0.12233 0.13667 0.18813 0.37755 0.38006 Eigenvalues --- 0.38203 0.38326 0.38584 0.38813 0.38870 Eigenvalues --- 0.38878 0.38884 0.39097 0.40952 0.46160 Eigenvalues --- 0.46443 0.54993 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 0.56598 -0.56574 0.12139 -0.12136 -0.12118 D6 D18 D38 D33 D5 1 0.12108 0.11921 -0.11918 -0.11906 0.11897 RFO step: Lambda0=6.763518686D-09 Lambda=-4.88497979D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02853813 RMS(Int)= 0.00011149 Iteration 2 RMS(Cart)= 0.00010389 RMS(Int)= 0.00003428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01289 0.00000 0.02241 0.02241 2.63286 R2 4.04421 0.00648 0.00000 0.08979 0.08979 4.13400 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.03002 0.00901 0.00000 0.02286 0.02286 2.05289 R5 2.61073 0.01285 0.00000 0.02219 0.02219 2.63292 R6 2.03405 0.01026 0.00000 0.02641 0.02641 2.06047 R7 4.04395 0.00645 0.00000 0.09006 0.09006 4.13401 R8 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R9 2.03004 0.00900 0.00000 0.02284 0.02284 2.05288 R10 2.61055 0.01288 0.00000 0.02231 0.02231 2.63286 R11 2.03004 0.00900 0.00000 0.02284 0.02284 2.05288 R12 2.02944 0.00943 0.00000 0.02367 0.02367 2.05311 R13 2.61047 0.01289 0.00000 0.02242 0.02242 2.63289 R14 2.03399 0.01027 0.00000 0.02647 0.02647 2.06046 R15 2.02999 0.00902 0.00000 0.02288 0.02288 2.05287 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 A1 1.80431 0.00058 0.00000 0.00484 0.00477 1.80908 A2 2.08846 -0.00013 0.00000 -0.00026 -0.00035 2.08810 A3 2.07415 -0.00009 0.00000 0.00015 0.00016 2.07431 A4 1.76386 0.00089 0.00000 0.01456 0.01456 1.77842 A5 1.59509 -0.00047 0.00000 -0.00938 -0.00936 1.58573 A6 2.00169 -0.00033 0.00000 -0.00551 -0.00548 1.99622 A7 2.12378 0.00036 0.00000 0.00721 0.00718 2.13096 A8 2.05003 -0.00035 0.00000 -0.00507 -0.00507 2.04496 A9 2.04980 -0.00033 0.00000 -0.00487 -0.00486 2.04493 A10 1.80457 0.00058 0.00000 0.00466 0.00459 1.80917 A11 2.08786 -0.00012 0.00000 0.00012 0.00002 2.08788 A12 2.07453 -0.00009 0.00000 -0.00004 -0.00003 2.07449 A13 1.76420 0.00089 0.00000 0.01448 0.01447 1.77868 A14 1.59507 -0.00047 0.00000 -0.00958 -0.00956 1.58552 A15 2.00163 -0.00033 0.00000 -0.00548 -0.00544 1.99618 A16 1.80416 0.00059 0.00000 0.00496 0.00489 1.80905 A17 1.59526 -0.00047 0.00000 -0.00955 -0.00952 1.58574 A18 1.76398 0.00088 0.00000 0.01443 0.01442 1.77840 A19 2.07437 -0.00010 0.00000 -0.00006 -0.00005 2.07432 A20 2.08813 -0.00011 0.00000 0.00006 -0.00003 2.08810 A21 2.00175 -0.00033 0.00000 -0.00555 -0.00551 1.99624 A22 2.12371 0.00036 0.00000 0.00725 0.00722 2.13093 A23 2.05000 -0.00033 0.00000 -0.00500 -0.00500 2.04500 A24 2.05031 -0.00036 0.00000 -0.00529 -0.00529 2.04502 A25 1.80435 0.00057 0.00000 0.00485 0.00479 1.80914 A26 1.59474 -0.00047 0.00000 -0.00930 -0.00928 1.58546 A27 1.76422 0.00090 0.00000 0.01448 0.01448 1.77870 A28 2.07447 -0.00009 0.00000 -0.00002 -0.00001 2.07445 A29 2.08815 -0.00013 0.00000 -0.00012 -0.00021 2.08794 A30 2.00166 -0.00033 0.00000 -0.00550 -0.00546 1.99620 D1 -1.13074 0.00141 0.00000 0.01409 0.01410 -1.11664 D2 1.63748 0.00038 0.00000 0.00474 0.00474 1.64222 D3 -3.07237 -0.00005 0.00000 -0.00733 -0.00731 -3.07968 D4 -0.30416 -0.00108 0.00000 -0.01668 -0.01667 -0.32083 D5 0.60022 0.00117 0.00000 0.00588 0.00588 0.60610 D6 -2.91475 0.00015 0.00000 -0.00348 -0.00349 -2.91824 D7 0.00138 0.00000 0.00000 -0.00034 -0.00034 0.00104 D8 2.09803 -0.00013 0.00000 -0.00224 -0.00226 2.09577 D9 -2.16942 -0.00047 0.00000 -0.00826 -0.00834 -2.17776 D10 2.17234 0.00046 0.00000 0.00746 0.00753 2.17987 D11 -2.01420 0.00033 0.00000 0.00556 0.00561 -2.00859 D12 0.00154 -0.00001 0.00000 -0.00047 -0.00047 0.00107 D13 -2.09504 0.00013 0.00000 0.00141 0.00143 -2.09361 D14 0.00161 -0.00001 0.00000 -0.00049 -0.00049 0.00112 D15 2.01735 -0.00034 0.00000 -0.00652 -0.00657 2.01078 D16 1.12934 -0.00141 0.00000 -0.01371 -0.01372 1.11562 D17 3.07131 0.00006 0.00000 0.00765 0.00764 3.07894 D18 -0.60189 -0.00116 0.00000 -0.00509 -0.00509 -0.60698 D19 -1.63893 -0.00038 0.00000 -0.00431 -0.00431 -1.64324 D20 0.30304 0.00108 0.00000 0.01705 0.01704 0.32009 D21 2.91303 -0.00013 0.00000 0.00431 0.00432 2.91735 D22 0.00170 -0.00001 0.00000 -0.00057 -0.00057 0.00113 D23 -2.09497 0.00013 0.00000 0.00143 0.00145 -2.09352 D24 2.17230 0.00047 0.00000 0.00756 0.00764 2.17993 D25 -2.16886 -0.00049 0.00000 -0.00868 -0.00875 -2.17761 D26 2.01766 -0.00034 0.00000 -0.00668 -0.00674 2.01092 D27 0.00174 0.00000 0.00000 -0.00054 -0.00054 0.00119 D28 2.09854 -0.00015 0.00000 -0.00261 -0.00263 2.09592 D29 0.00188 0.00000 0.00000 -0.00061 -0.00061 0.00127 D30 -2.01404 0.00034 0.00000 0.00553 0.00558 -2.00846 D31 -1.13131 0.00142 0.00000 0.01454 0.01455 -1.11676 D32 1.63825 0.00036 0.00000 0.00415 0.00415 1.64239 D33 0.59983 0.00119 0.00000 0.00614 0.00613 0.60596 D34 -2.91380 0.00013 0.00000 -0.00426 -0.00427 -2.91807 D35 -3.07284 -0.00004 0.00000 -0.00693 -0.00692 -3.07976 D36 -0.30328 -0.00110 0.00000 -0.01733 -0.01732 -0.32060 D37 1.12988 -0.00143 0.00000 -0.01412 -0.01413 1.11575 D38 -0.60079 -0.00118 0.00000 -0.00595 -0.00595 -0.60675 D39 3.07185 0.00004 0.00000 0.00728 0.00726 3.07911 D40 -1.63962 -0.00038 0.00000 -0.00378 -0.00378 -1.64340 D41 2.91289 -0.00013 0.00000 0.00438 0.00439 2.91729 D42 0.30235 0.00109 0.00000 0.01761 0.01760 0.31996 Item Value Threshold Converged? Maximum Force 0.012887 0.000450 NO RMS Force 0.004350 0.000300 NO Maximum Displacement 0.079015 0.001800 NO RMS Displacement 0.028545 0.001200 NO Predicted change in Energy=-2.511863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093168 1.219474 0.177382 2 6 0 1.422691 0.000781 -0.411975 3 6 0 1.094392 -1.218802 0.176304 4 6 0 -1.093234 -1.219501 0.177398 5 6 0 -1.422729 -0.000786 -0.411932 6 6 0 -1.094450 1.218740 0.176443 7 1 0 1.317034 2.146212 -0.343614 8 1 0 1.607928 0.001342 -1.486477 9 1 0 -1.608200 -0.001313 -1.486388 10 1 0 -1.110869 1.299552 1.259641 11 1 0 -1.318792 2.144718 -0.345706 12 1 0 1.108899 1.299083 1.260687 13 1 0 1.318660 -2.144707 -0.346010 14 1 0 1.110951 -1.299787 1.259490 15 1 0 -1.108898 -1.299124 1.260702 16 1 0 -1.317136 -2.146220 -0.343617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393248 0.000000 3 C 2.438276 1.393282 0.000000 4 C 3.275507 2.857678 2.187626 0.000000 5 C 2.857632 2.845420 2.857531 1.393249 0.000000 6 C 2.187618 2.857561 3.276070 2.438241 1.393268 7 H 1.086460 2.149119 3.412214 4.172393 3.481460 8 H 2.125382 1.090352 2.125397 3.399296 3.215514 9 H 3.399387 3.215690 3.398650 2.125407 1.090346 10 H 2.456721 3.301520 3.518366 2.741749 2.140629 11 H 2.635764 3.480889 4.172436 3.412108 2.149041 12 H 1.086340 2.140526 2.741503 3.516556 3.300977 13 H 3.412111 2.149021 1.086466 2.635753 3.480798 14 H 2.741888 2.140667 1.086335 2.456787 3.301604 15 H 3.516534 3.300991 2.457002 1.086339 2.140531 16 H 4.172397 3.481513 2.635505 1.086461 2.149118 6 7 8 9 10 6 C 0.000000 7 H 2.635510 0.000000 8 H 3.398559 2.447697 0.000000 9 H 2.125435 3.804574 3.216129 0.000000 10 H 1.086333 3.030177 4.076564 3.079003 0.000000 11 H 1.086465 2.635827 3.802777 2.447521 1.826110 12 H 2.456987 1.826124 3.078972 4.076772 2.219768 13 H 4.172389 4.290920 2.447421 3.802777 4.510393 14 H 3.518489 3.806222 3.079003 4.076722 3.419510 15 H 2.741434 4.508804 4.076683 3.078979 2.598677 16 H 3.412185 5.036251 3.804491 2.447707 3.806091 11 12 13 14 15 11 H 0.000000 12 H 3.031383 0.000000 13 H 5.035407 3.805938 0.000000 14 H 4.510535 2.598871 1.826106 0.000000 15 H 3.805870 3.416036 3.031431 2.219850 0.000000 16 H 4.290939 4.508830 2.635798 3.030182 1.826136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093150 1.219535 0.177590 2 6 0 1.422721 0.000855 -0.411767 3 6 0 1.094471 -1.218741 0.176512 4 6 0 -1.093155 -1.219527 0.177606 5 6 0 -1.422698 -0.000825 -0.411724 6 6 0 -1.094468 1.218714 0.176651 7 1 0 1.316978 2.146282 -0.343406 8 1 0 1.607958 0.001424 -1.486269 9 1 0 -1.608169 -0.001359 -1.486179 10 1 0 -1.110891 1.299525 1.259849 11 1 0 -1.318848 2.144683 -0.345498 12 1 0 1.108877 1.299144 1.260895 13 1 0 1.318776 -2.144637 -0.345802 14 1 0 1.111033 -1.299726 1.259698 15 1 0 -1.108816 -1.299150 1.260910 16 1 0 -1.317020 -2.146255 -0.343408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484988 3.6075388 2.2983182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6816496845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\TUTORIAL\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000012 -0.000018 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058863 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324861 0.000024561 -0.000232877 2 6 0.000825499 -0.000008583 0.000417871 3 6 0.000323452 -0.000021022 -0.000240546 4 6 -0.000314819 -0.000023898 -0.000242609 5 6 -0.000848995 0.000000398 0.000430286 6 6 -0.000316029 0.000024964 -0.000240481 7 1 0.000248663 0.000379039 -0.000114014 8 1 -0.000030856 0.000001654 -0.000525265 9 1 0.000038823 0.000000324 -0.000528899 10 1 -0.000021332 0.000056202 0.000401175 11 1 -0.000250746 0.000381983 -0.000107546 12 1 0.000022484 0.000063450 0.000400259 13 1 0.000251202 -0.000382647 -0.000105352 14 1 0.000018970 -0.000054056 0.000400271 15 1 -0.000021844 -0.000063140 0.000399867 16 1 -0.000249332 -0.000379229 -0.000112138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848995 RMS 0.000306034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993145 RMS 0.000248747 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 --- -0.03702 0.00247 0.00747 0.00935 0.01300 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05563 0.05567 0.05662 0.05894 0.06184 Eigenvalues --- 0.07067 0.07249 0.08249 0.11016 0.11049 Eigenvalues --- 0.12233 0.13665 0.18770 0.37755 0.37872 Eigenvalues --- 0.38203 0.38326 0.38584 0.38813 0.38823 Eigenvalues --- 0.38878 0.38884 0.38894 0.40952 0.46156 Eigenvalues --- 0.46441 0.54708 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 0.56706 -0.56684 0.12145 -0.12141 -0.12123 D6 D18 D38 D33 D5 1 0.12114 0.11930 -0.11928 -0.11915 0.11907 RFO step: Lambda0=5.001346559D-13 Lambda=-5.74791304D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526924 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R2 4.13400 0.00099 0.00000 0.02901 0.02901 4.16301 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63292 0.00052 0.00000 0.00013 0.00013 2.63305 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13401 0.00099 0.00000 0.02899 0.02899 4.16300 R8 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 R9 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63289 0.00052 0.00000 0.00015 0.00015 2.63305 R14 2.06046 0.00051 0.00000 0.00151 0.00151 2.06197 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80908 0.00009 0.00000 -0.00220 -0.00220 1.80689 A2 2.08810 -0.00003 0.00000 0.00127 0.00127 2.08937 A3 2.07431 -0.00001 0.00000 0.00132 0.00131 2.07561 A4 1.77842 0.00013 0.00000 0.00089 0.00089 1.77931 A5 1.58573 -0.00010 0.00000 -0.00498 -0.00497 1.58076 A6 1.99622 -0.00003 0.00000 0.00061 0.00060 1.99682 A7 2.13096 0.00000 0.00000 0.00266 0.00265 2.13362 A8 2.04496 -0.00002 0.00000 -0.00045 -0.00046 2.04450 A9 2.04493 -0.00002 0.00000 -0.00043 -0.00043 2.04450 A10 1.80917 0.00009 0.00000 -0.00228 -0.00227 1.80689 A11 2.08788 -0.00003 0.00000 0.00147 0.00147 2.08935 A12 2.07449 -0.00001 0.00000 0.00115 0.00113 2.07562 A13 1.77868 0.00013 0.00000 0.00068 0.00069 1.77936 A14 1.58552 -0.00010 0.00000 -0.00479 -0.00479 1.58072 A15 1.99618 -0.00003 0.00000 0.00063 0.00062 1.99681 A16 1.80905 0.00009 0.00000 -0.00217 -0.00217 1.80688 A17 1.58574 -0.00010 0.00000 -0.00498 -0.00498 1.58076 A18 1.77840 0.00013 0.00000 0.00091 0.00091 1.77931 A19 2.07432 -0.00001 0.00000 0.00131 0.00130 2.07562 A20 2.08810 -0.00003 0.00000 0.00128 0.00127 2.08937 A21 1.99624 -0.00003 0.00000 0.00058 0.00058 1.99682 A22 2.13093 0.00000 0.00000 0.00269 0.00269 2.13362 A23 2.04500 -0.00002 0.00000 -0.00050 -0.00050 2.04450 A24 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A25 1.80914 0.00009 0.00000 -0.00226 -0.00225 1.80689 A26 1.58546 -0.00009 0.00000 -0.00474 -0.00474 1.58072 A27 1.77870 0.00013 0.00000 0.00066 0.00066 1.77936 A28 2.07445 -0.00001 0.00000 0.00119 0.00117 2.07563 A29 2.08794 -0.00003 0.00000 0.00142 0.00142 2.08936 A30 1.99620 -0.00003 0.00000 0.00062 0.00061 1.99681 D1 -1.11664 0.00018 0.00000 -0.00282 -0.00282 -1.11946 D2 1.64222 0.00006 0.00000 0.00228 0.00228 1.64450 D3 -3.07968 -0.00003 0.00000 -0.00299 -0.00299 -3.08268 D4 -0.32083 -0.00015 0.00000 0.00210 0.00211 -0.31872 D5 0.60610 0.00012 0.00000 -0.00960 -0.00961 0.59649 D6 -2.91824 -0.00001 0.00000 -0.00450 -0.00451 -2.92274 D7 0.00104 0.00000 0.00000 -0.00089 -0.00089 0.00015 D8 2.09577 -0.00003 0.00000 -0.00138 -0.00137 2.09440 D9 -2.17776 -0.00006 0.00000 -0.00180 -0.00180 -2.17956 D10 2.17987 0.00006 0.00000 -0.00001 -0.00001 2.17986 D11 -2.00859 0.00003 0.00000 -0.00050 -0.00050 -2.00908 D12 0.00107 0.00000 0.00000 -0.00093 -0.00093 0.00014 D13 -2.09361 0.00002 0.00000 -0.00048 -0.00048 -2.09409 D14 0.00112 0.00000 0.00000 -0.00097 -0.00097 0.00015 D15 2.01078 -0.00004 0.00000 -0.00139 -0.00140 2.00938 D16 1.11562 -0.00018 0.00000 0.00370 0.00370 1.11931 D17 3.07894 0.00003 0.00000 0.00366 0.00366 3.08260 D18 -0.60698 -0.00011 0.00000 0.01037 0.01037 -0.59661 D19 -1.64324 -0.00006 0.00000 -0.00140 -0.00140 -1.64464 D20 0.32009 0.00016 0.00000 -0.00144 -0.00144 0.31865 D21 2.91735 0.00001 0.00000 0.00527 0.00527 2.92263 D22 0.00113 0.00000 0.00000 -0.00097 -0.00097 0.00016 D23 -2.09352 0.00002 0.00000 -0.00056 -0.00057 -2.09409 D24 2.17993 0.00006 0.00000 -0.00007 -0.00008 2.17986 D25 -2.17761 -0.00007 0.00000 -0.00195 -0.00195 -2.17956 D26 2.01092 -0.00004 0.00000 -0.00154 -0.00154 2.00938 D27 0.00119 0.00000 0.00000 -0.00105 -0.00105 0.00014 D28 2.09592 -0.00003 0.00000 -0.00152 -0.00152 2.09440 D29 0.00127 0.00000 0.00000 -0.00111 -0.00111 0.00016 D30 -2.00846 0.00003 0.00000 -0.00062 -0.00062 -2.00908 D31 -1.11676 0.00019 0.00000 -0.00271 -0.00271 -1.11947 D32 1.64239 0.00005 0.00000 0.00210 0.00210 1.64449 D33 0.60596 0.00012 0.00000 -0.00948 -0.00948 0.59648 D34 -2.91807 -0.00001 0.00000 -0.00467 -0.00467 -2.92274 D35 -3.07976 -0.00003 0.00000 -0.00293 -0.00292 -3.08268 D36 -0.32060 -0.00016 0.00000 0.00188 0.00188 -0.31872 D37 1.11575 -0.00018 0.00000 0.00358 0.00358 1.11932 D38 -0.60675 -0.00012 0.00000 0.01016 0.01016 -0.59658 D39 3.07911 0.00003 0.00000 0.00350 0.00350 3.08261 D40 -1.64340 -0.00005 0.00000 -0.00123 -0.00123 -1.64464 D41 2.91729 0.00001 0.00000 0.00535 0.00535 2.92264 D42 0.31996 0.00016 0.00000 -0.00131 -0.00131 0.31865 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016594 0.001800 NO RMS Displacement 0.005272 0.001200 NO Predicted change in Energy=-2.881062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100889 1.220557 0.176771 2 6 0 1.427341 0.000661 -0.412032 3 6 0 1.102016 -1.219649 0.176550 4 6 0 -1.100951 -1.220608 0.176787 5 6 0 -1.427446 -0.000674 -0.411914 6 6 0 -1.102082 1.219598 0.176721 7 1 0 1.325514 2.147633 -0.344469 8 1 0 1.613307 0.000846 -1.487213 9 1 0 -1.613499 -0.000790 -1.487080 10 1 0 -1.112927 1.299898 1.260577 11 1 0 -1.327552 2.146393 -0.344656 12 1 0 1.111654 1.300699 1.260639 13 1 0 1.327442 -2.146410 -0.344907 14 1 0 1.112958 -1.300020 1.260399 15 1 0 -1.111630 -1.300820 1.260651 16 1 0 -1.325620 -2.147650 -0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440206 1.393349 0.000000 4 C 3.287459 2.868879 2.202967 0.000000 5 C 2.868873 2.854787 2.868862 1.393343 0.000000 6 C 2.202971 2.868871 3.287548 2.440207 1.393348 7 H 1.087023 2.150447 3.414674 4.183837 3.492645 8 H 2.125820 1.091145 2.125825 3.409991 3.225283 9 H 3.409984 3.225281 3.409883 2.125820 1.091145 10 H 2.466153 3.307355 3.525507 2.743665 2.141877 11 H 2.650733 3.492584 4.183861 3.414667 2.150442 12 H 1.086881 2.141865 2.743629 3.525245 3.307271 13 H 3.414665 2.150442 1.087023 2.650729 3.492575 14 H 2.743666 2.141876 1.086880 2.466153 3.307353 15 H 3.525249 3.307279 2.466190 1.086880 2.141866 16 H 4.183836 3.492649 2.650678 1.087023 2.150446 6 7 8 9 10 6 C 0.000000 7 H 2.650682 0.000000 8 H 3.409893 2.448956 0.000000 9 H 2.125824 3.815636 3.226806 0.000000 10 H 1.086880 3.039872 4.082920 3.080906 0.000000 11 H 1.087023 2.653067 3.815424 2.448938 1.827399 12 H 2.466188 1.827405 3.080904 4.082927 2.224581 13 H 4.183861 4.294044 2.448936 3.815413 4.517744 14 H 3.525512 3.808818 3.080905 4.082916 3.422592 15 H 2.743629 4.517512 4.082937 3.080904 2.600718 16 H 3.414674 5.047571 3.815643 2.448955 3.808817 11 12 13 14 15 11 H 0.000000 12 H 3.040049 0.000000 13 H 5.047489 3.808793 0.000000 14 H 4.517749 2.600720 1.827399 0.000000 15 H 3.808793 3.422119 3.040051 2.224588 0.000000 16 H 4.294044 4.517508 2.653062 3.039872 1.827405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101377 1.220170 0.177059 2 6 0 1.427379 0.000154 -0.411744 3 6 0 1.101604 -1.220035 0.176838 4 6 0 -1.101363 -1.220182 0.177075 5 6 0 -1.427408 -0.000128 -0.411626 6 6 0 -1.101594 1.220024 0.177010 7 1 0 1.326345 2.147164 -0.344181 8 1 0 1.613345 0.000271 -1.486925 9 1 0 -1.613461 -0.000175 -1.486792 10 1 0 -1.112409 1.300329 1.260865 11 1 0 -1.326722 2.146903 -0.344367 12 1 0 1.112172 1.300309 1.260928 13 1 0 1.326688 -2.146880 -0.344619 14 1 0 1.112516 -1.300411 1.260687 15 1 0 -1.112072 -1.300390 1.260939 16 1 0 -1.326374 -2.147141 -0.344207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423652 3.5748066 2.2834868 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2322505480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\TUTORIAL\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 0.000205 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543091939 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089772 -0.000007329 -0.000013143 2 6 0.000128754 -0.000001539 0.000014729 3 6 0.000089872 0.000009610 -0.000011800 4 6 -0.000088463 0.000007250 -0.000013575 5 6 -0.000129999 0.000002343 0.000015443 6 6 -0.000089713 -0.000010168 -0.000012115 7 1 0.000027204 -0.000020060 0.000012696 8 1 -0.000007277 0.000000051 0.000010420 9 1 0.000007306 -0.000000079 0.000010252 10 1 -0.000013487 -0.000002675 -0.000012769 11 1 -0.000026619 -0.000019902 0.000012736 12 1 0.000013628 -0.000001908 -0.000012947 13 1 0.000026743 0.000019878 0.000012853 14 1 0.000013116 0.000002632 -0.000012677 15 1 -0.000013702 0.000001893 -0.000012820 16 1 -0.000027135 0.000020001 0.000012717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129999 RMS 0.000039201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191175 RMS 0.000033518 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03702 0.00249 0.00747 0.00879 0.01300 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05502 0.05567 0.05663 0.05891 0.06184 Eigenvalues --- 0.06855 0.07249 0.08018 0.11016 0.11048 Eigenvalues --- 0.12233 0.13665 0.18681 0.37755 0.37878 Eigenvalues --- 0.38203 0.38326 0.38584 0.38813 0.38830 Eigenvalues --- 0.38878 0.38884 0.38895 0.40952 0.46154 Eigenvalues --- 0.46440 0.54711 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 0.56698 -0.56690 0.12164 -0.12163 -0.12142 D6 D38 D18 D33 D5 1 0.12135 -0.11955 0.11952 -0.11936 0.11933 RFO step: Lambda0=3.276448557D-12 Lambda=-2.17838704D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123178 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16301 0.00019 0.00000 0.00692 0.00692 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16300 0.00019 0.00000 0.00693 0.00693 4.16993 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A4 1.77931 0.00002 0.00000 0.00012 0.00012 1.77943 A5 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57966 A6 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A11 2.08935 -0.00002 0.00000 0.00023 0.00023 2.08959 A12 2.07562 -0.00001 0.00000 0.00025 0.00025 2.07588 A13 1.77936 0.00002 0.00000 0.00006 0.00006 1.77943 A14 1.58072 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80688 0.00003 0.00000 -0.00054 -0.00054 1.80634 A17 1.58076 -0.00001 0.00000 -0.00110 -0.00110 1.57966 A18 1.77931 0.00002 0.00000 0.00012 0.00012 1.77943 A19 2.07562 -0.00001 0.00000 0.00027 0.00027 2.07588 A20 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A27 1.77936 0.00002 0.00000 0.00006 0.00006 1.77943 A28 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 -1.11946 0.00003 0.00000 -0.00087 -0.00087 -1.12033 D2 1.64450 0.00001 0.00000 0.00084 0.00084 1.64533 D3 -3.08268 -0.00001 0.00000 -0.00074 -0.00074 -3.08341 D4 -0.31872 -0.00003 0.00000 0.00097 0.00097 -0.31775 D5 0.59649 0.00003 0.00000 -0.00241 -0.00241 0.59408 D6 -2.92274 0.00001 0.00000 -0.00070 -0.00070 -2.92344 D7 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D8 2.09440 -0.00001 0.00000 -0.00028 -0.00028 2.09412 D9 -2.17956 0.00000 0.00000 -0.00021 -0.00021 -2.17977 D10 2.17986 0.00000 0.00000 -0.00010 -0.00010 2.17975 D11 -2.00908 0.00000 0.00000 -0.00022 -0.00022 -2.00930 D12 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D13 -2.09409 0.00000 0.00000 -0.00005 -0.00005 -2.09414 D14 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D15 2.00938 0.00000 0.00000 -0.00010 -0.00010 2.00928 D16 1.11931 -0.00003 0.00000 0.00103 0.00103 1.12034 D17 3.08260 0.00001 0.00000 0.00082 0.00082 3.08342 D18 -0.59661 -0.00003 0.00000 0.00253 0.00253 -0.59407 D19 -1.64464 -0.00001 0.00000 -0.00068 -0.00068 -1.64532 D20 0.31865 0.00003 0.00000 -0.00089 -0.00089 0.31776 D21 2.92263 -0.00001 0.00000 0.00082 0.00082 2.92345 D22 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D23 -2.09409 0.00000 0.00000 -0.00005 -0.00005 -2.09414 D24 2.17986 0.00000 0.00000 -0.00011 -0.00011 2.17975 D25 -2.17956 0.00000 0.00000 -0.00022 -0.00022 -2.17978 D26 2.00938 0.00000 0.00000 -0.00010 -0.00010 2.00928 D27 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D28 2.09440 -0.00001 0.00000 -0.00029 -0.00029 2.09412 D29 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D30 -2.00908 0.00000 0.00000 -0.00022 -0.00022 -2.00931 D31 -1.11947 0.00003 0.00000 -0.00086 -0.00086 -1.12033 D32 1.64449 0.00001 0.00000 0.00084 0.00084 1.64533 D33 0.59648 0.00003 0.00000 -0.00240 -0.00240 0.59408 D34 -2.92274 0.00001 0.00000 -0.00070 -0.00070 -2.92344 D35 -3.08268 -0.00001 0.00000 -0.00073 -0.00073 -3.08341 D36 -0.31872 -0.00003 0.00000 0.00097 0.00097 -0.31775 D37 1.11932 -0.00003 0.00000 0.00101 0.00101 1.12034 D38 -0.59658 -0.00003 0.00000 0.00251 0.00251 -0.59408 D39 3.08261 0.00001 0.00000 0.00081 0.00081 3.08342 D40 -1.64464 -0.00001 0.00000 -0.00068 -0.00068 -1.64532 D41 2.92264 -0.00001 0.00000 0.00081 0.00081 2.92345 D42 0.31865 0.00003 0.00000 -0.00088 -0.00088 0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003675 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-1.089191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102730 1.220617 0.176677 2 6 0 1.428400 0.000644 -0.412138 3 6 0 1.103842 -1.219658 0.176608 4 6 0 -1.102791 -1.220669 0.176690 5 6 0 -1.428511 -0.000657 -0.412018 6 6 0 -1.103904 1.219607 0.176779 7 1 0 1.327422 2.147658 -0.344527 8 1 0 1.614839 0.000759 -1.487229 9 1 0 -1.615040 -0.000703 -1.487094 10 1 0 -1.113531 1.299641 1.260637 11 1 0 -1.329491 2.146448 -0.344395 12 1 0 1.112382 1.300671 1.260533 13 1 0 1.329387 -2.146465 -0.344642 14 1 0 1.113559 -1.299760 1.260461 15 1 0 -1.112353 -1.300794 1.260542 16 1 0 -1.327526 -2.147675 -0.344556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290015 2.871455 2.206634 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290009 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494994 8 H 2.125768 1.091137 2.125768 3.412628 3.227703 9 H 3.412628 3.227702 3.412634 2.125768 1.091137 10 H 2.468406 3.308623 3.526859 2.743541 2.141907 11 H 2.654125 3.495000 4.186075 3.414732 2.150451 12 H 1.086852 2.141907 2.743542 3.526877 3.308628 13 H 3.414731 2.150451 1.086989 2.654124 3.495001 14 H 2.743538 2.141906 1.086852 2.468405 3.308621 15 H 3.526879 3.308629 2.468404 1.086852 2.141908 16 H 4.186075 3.494993 2.654126 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412635 2.448990 0.000000 9 H 2.125768 3.818245 3.229879 0.000000 10 H 1.086852 3.042028 4.084344 3.080979 0.000000 11 H 1.086989 2.656914 3.818263 2.448991 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225913 13 H 4.186076 4.294124 2.448992 3.818263 4.518896 14 H 3.526857 3.808728 3.080979 4.084343 3.422984 15 H 2.743545 4.518913 4.084344 3.080979 2.600436 16 H 3.414731 5.049618 3.818244 2.448988 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042019 0.000000 13 H 5.049627 3.808730 0.000000 14 H 4.518894 2.600431 1.827525 0.000000 15 H 3.808733 3.423020 3.042017 2.225913 0.000000 16 H 4.294124 4.518911 2.656913 3.042029 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103332 1.220127 0.176996 2 6 0 1.428439 0.000004 -0.411819 3 6 0 1.103317 -1.220148 0.176928 4 6 0 -1.103317 -1.220139 0.177009 5 6 0 -1.428473 0.000022 -0.411699 6 6 0 -1.103303 1.220137 0.177098 7 1 0 1.328452 2.147064 -0.344208 8 1 0 1.614878 0.000033 -1.486910 9 1 0 -1.615002 0.000063 -1.486775 10 1 0 -1.112893 1.300176 1.260956 11 1 0 -1.328461 2.147081 -0.344076 12 1 0 1.113021 1.300177 1.260853 13 1 0 1.328433 -2.147059 -0.344323 14 1 0 1.112997 -1.300254 1.260780 15 1 0 -1.112916 -1.300261 1.260861 16 1 0 -1.328480 -2.147042 -0.344237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671210 2.2803282 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458830843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\TUTORIAL\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004129 0.000001161 0.000002115 2 6 0.000007470 0.000000051 -0.000007475 3 6 0.000004229 -0.000001129 0.000002244 4 6 -0.000004192 -0.000001102 0.000002182 5 6 -0.000007258 0.000000170 -0.000007515 6 6 -0.000004437 0.000000847 0.000002158 7 1 -0.000000110 -0.000006001 0.000002950 8 1 -0.000001504 -0.000000018 0.000008493 9 1 0.000001525 0.000000015 0.000008577 10 1 -0.000001500 -0.000000539 -0.000005620 11 1 0.000000228 -0.000006015 0.000002856 12 1 0.000001470 -0.000000594 -0.000005567 13 1 -0.000000222 0.000006017 0.000002827 14 1 0.000001534 0.000000518 -0.000005578 15 1 -0.000001465 0.000000603 -0.000005585 16 1 0.000000100 0.000006017 0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008577 RMS 0.000004031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008715 RMS 0.000002981 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03702 0.00249 0.00747 0.00884 0.01300 Eigenvalues --- 0.01497 0.02539 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05506 0.05567 0.05663 0.05892 0.06184 Eigenvalues --- 0.06881 0.07249 0.08036 0.11016 0.11048 Eigenvalues --- 0.12233 0.13665 0.18687 0.37755 0.37868 Eigenvalues --- 0.38203 0.38326 0.38584 0.38813 0.38813 Eigenvalues --- 0.38878 0.38884 0.38888 0.40952 0.46153 Eigenvalues --- 0.46440 0.54690 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D21 D34 1 -0.56693 0.56692 0.12168 -0.12167 0.12146 D6 D38 D18 D5 D33 1 -0.12140 0.11963 -0.11955 -0.11940 0.11939 RFO step: Lambda0=5.052902541D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31775 0.00000 0.00000 0.00004 0.00004 -0.31771 D5 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D6 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D9 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D10 2.17975 0.00000 0.00000 0.00000 0.00000 2.17976 D11 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.00928 0.00000 0.00000 0.00001 0.00001 2.00930 D16 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D17 3.08342 0.00000 0.00000 0.00002 0.00002 3.08345 D18 -0.59407 0.00000 0.00000 0.00009 0.00009 -0.59398 D19 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D20 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D21 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D24 2.17975 0.00000 0.00000 0.00000 0.00000 2.17976 D25 -2.17978 0.00000 0.00000 0.00001 0.00001 -2.17976 D26 2.00928 0.00000 0.00000 0.00002 0.00002 2.00929 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -2.00931 0.00000 0.00000 0.00000 0.00000 -2.00930 D31 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D34 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D35 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31775 0.00000 0.00000 0.00004 0.00004 -0.31771 D37 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D38 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D39 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D40 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.630722D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9393 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2059 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0384 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9842 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8919 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1245 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0006 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9853 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0006 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1234 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1907 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.6672 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0379 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.27 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.2064 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9855 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.8906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.892 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1232 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0008 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.984 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1247 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.19 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.2706 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0385 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.5008 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.6665 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.2059 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1906 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.038 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.667 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.2701 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.5014 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.2064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102730 1.220617 0.176677 2 6 0 1.428400 0.000644 -0.412138 3 6 0 1.103842 -1.219658 0.176608 4 6 0 -1.102791 -1.220669 0.176690 5 6 0 -1.428511 -0.000657 -0.412018 6 6 0 -1.103904 1.219607 0.176779 7 1 0 1.327422 2.147658 -0.344527 8 1 0 1.614839 0.000759 -1.487229 9 1 0 -1.615040 -0.000703 -1.487094 10 1 0 -1.113531 1.299641 1.260637 11 1 0 -1.329491 2.146448 -0.344395 12 1 0 1.112382 1.300671 1.260533 13 1 0 1.329387 -2.146465 -0.344642 14 1 0 1.113559 -1.299760 1.260461 15 1 0 -1.112353 -1.300794 1.260542 16 1 0 -1.327526 -2.147675 -0.344556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290015 2.871455 2.206634 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290009 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494994 8 H 2.125768 1.091137 2.125768 3.412628 3.227703 9 H 3.412628 3.227702 3.412634 2.125768 1.091137 10 H 2.468406 3.308623 3.526859 2.743541 2.141907 11 H 2.654125 3.495000 4.186075 3.414732 2.150451 12 H 1.086852 2.141907 2.743542 3.526877 3.308628 13 H 3.414731 2.150451 1.086989 2.654124 3.495001 14 H 2.743538 2.141906 1.086852 2.468405 3.308621 15 H 3.526879 3.308629 2.468404 1.086852 2.141908 16 H 4.186075 3.494993 2.654126 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412635 2.448990 0.000000 9 H 2.125768 3.818245 3.229879 0.000000 10 H 1.086852 3.042028 4.084344 3.080979 0.000000 11 H 1.086989 2.656914 3.818263 2.448991 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225913 13 H 4.186076 4.294124 2.448992 3.818263 4.518896 14 H 3.526857 3.808728 3.080979 4.084343 3.422984 15 H 2.743545 4.518913 4.084344 3.080979 2.600436 16 H 3.414731 5.049618 3.818244 2.448988 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042019 0.000000 13 H 5.049627 3.808730 0.000000 14 H 4.518894 2.600431 1.827525 0.000000 15 H 3.808733 3.423020 3.042017 2.225913 0.000000 16 H 4.294124 4.518911 2.656913 3.042029 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103332 1.220127 0.176996 2 6 0 1.428439 0.000004 -0.411819 3 6 0 1.103317 -1.220148 0.176928 4 6 0 -1.103317 -1.220139 0.177009 5 6 0 -1.428473 0.000022 -0.411699 6 6 0 -1.103303 1.220137 0.177098 7 1 0 1.328452 2.147064 -0.344208 8 1 0 1.614878 0.000033 -1.486910 9 1 0 -1.615002 0.000063 -1.486775 10 1 0 -1.112893 1.300176 1.260956 11 1 0 -1.328461 2.147081 -0.344076 12 1 0 1.113021 1.300177 1.260853 13 1 0 1.328433 -2.147059 -0.344323 14 1 0 1.112997 -1.300254 1.260780 15 1 0 -1.112916 -1.300261 1.260861 16 1 0 -1.328480 -2.147042 -0.344237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671210 2.2803282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566545 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048437 5 C 0.096873 6 C -0.048436 Electronic spatial extent (au): = 605.5378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0001 ZZZ= 1.2143 XYY= -0.0001 XXY= 0.0001 XXZ= -2.5297 XZZ= 0.0003 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8292 XXXY= 0.0002 XXXZ= 0.0083 YYYX= -0.0001 YYYZ= -0.0035 ZZZX= 0.0059 ZZZY= -0.0037 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0013 YYXZ= 0.0020 ZZXY= 0.0001 N-N= 2.251458830843D+02 E-N=-9.924391574199D+02 KE= 2.321693674907D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C6H10|DL2613|04-Nov -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scrf=check geom =connectivity||boat_b3lyp||0,1|C,1.1027303851,1.2206168519,0.176677015 |C,1.4284003986,0.0006441693,-0.4121379044|C,1.1038423259,-1.219657691 4,0.176608448|C,-1.1027914162,-1.2206685616,0.1766899175|C,-1.42851129 85,-0.000657422,-0.4120180989|C,-1.1039041844,1.2196073702,0.176778877 8|H,1.3274221513,2.1476579907,-0.3445268565|H,1.6148393982,0.000759381 9,-1.4872287932|H,-1.6150395629,-0.0007033121,-1.4870937221|H,-1.11353 11426,1.2996414825,1.2606371069|H,-1.3294910755,2.1464477767,-0.344395 2015|H,1.1123817411,1.3006707489,1.2605334077|H,1.3293865206,-2.146465 462,-0.3446421591|H,1.1135593426,-1.2997595574,1.2604607856|H,-1.11235 31305,-1.3007944507,1.260541838|H,-1.3275263827,-2.147675335,-0.344556 4407||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=3.788e-0 09|RMSF=4.031e-006|Dipole=0.0000016,-0.0000012,0.0241238|Quadrupole=-3 .4171568,1.7245366,1.6926202,-0.002355,0.0002122,0.0000008|PG=C01 [X(C 6H10)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 04 10:33:04 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\TUTORIAL\boat_b3lyp.chk" ---------- boat_b3lyp ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1027303851,1.2206168519,0.176677015 C,0,1.4284003986,0.0006441693,-0.4121379044 C,0,1.1038423259,-1.2196576914,0.176608448 C,0,-1.1027914162,-1.2206685616,0.1766899175 C,0,-1.4285112985,-0.000657422,-0.4120180989 C,0,-1.1039041844,1.2196073702,0.1767788778 H,0,1.3274221513,2.1476579907,-0.3445268565 H,0,1.6148393982,0.0007593819,-1.4872287932 H,0,-1.6150395629,-0.0007033121,-1.4870937221 H,0,-1.1135311426,1.2996414825,1.2606371069 H,0,-1.3294910755,2.1464477767,-0.3443952015 H,0,1.1123817411,1.3006707489,1.2605334077 H,0,1.3293865206,-2.146465462,-0.3446421591 H,0,1.1135593426,-1.2997595574,1.2604607856 H,0,-1.1123531305,-1.3007944507,1.260541838 H,0,-1.3275263827,-2.147675335,-0.3445564407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7245 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5082 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9393 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.1901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 94.2706 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.6666 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -18.2059 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.0384 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -167.5009 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 119.9842 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.8919 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.8907 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.1245 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0006 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -119.9853 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0006 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.1234 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.1907 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.6672 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.0379 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -94.27 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 18.2064 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 167.5014 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0007 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -119.9855 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.8906 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.892 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.1232 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0008 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 119.984 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0008 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.1247 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.19 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 94.2706 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.0385 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -167.5008 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.6665 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -18.2059 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.1906 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.038 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 176.667 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -94.2701 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 167.5014 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 18.2064 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 1.102730 1.220617 0.176677 2 6 0 1.428400 0.000644 -0.412138 3 6 0 1.103842 -1.219658 0.176608 4 6 0 -1.102791 -1.220669 0.176690 5 6 0 -1.428511 -0.000657 -0.412018 6 6 0 -1.103904 1.219607 0.176779 7 1 0 1.327422 2.147658 -0.344527 8 1 0 1.614839 0.000759 -1.487229 9 1 0 -1.615040 -0.000703 -1.487094 10 1 0 -1.113531 1.299641 1.260637 11 1 0 -1.329491 2.146448 -0.344395 12 1 0 1.112382 1.300671 1.260533 13 1 0 1.329387 -2.146465 -0.344642 14 1 0 1.113559 -1.299760 1.260461 15 1 0 -1.112353 -1.300794 1.260542 16 1 0 -1.327526 -2.147675 -0.344556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290015 2.871455 2.206634 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290009 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494994 8 H 2.125768 1.091137 2.125768 3.412628 3.227703 9 H 3.412628 3.227702 3.412634 2.125768 1.091137 10 H 2.468406 3.308623 3.526859 2.743541 2.141907 11 H 2.654125 3.495000 4.186075 3.414732 2.150451 12 H 1.086852 2.141907 2.743542 3.526877 3.308628 13 H 3.414731 2.150451 1.086989 2.654124 3.495001 14 H 2.743538 2.141906 1.086852 2.468405 3.308621 15 H 3.526879 3.308629 2.468404 1.086852 2.141908 16 H 4.186075 3.494993 2.654126 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412635 2.448990 0.000000 9 H 2.125768 3.818245 3.229879 0.000000 10 H 1.086852 3.042028 4.084344 3.080979 0.000000 11 H 1.086989 2.656914 3.818263 2.448991 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225913 13 H 4.186076 4.294124 2.448992 3.818263 4.518896 14 H 3.526857 3.808728 3.080979 4.084343 3.422984 15 H 2.743545 4.518913 4.084344 3.080979 2.600436 16 H 3.414731 5.049618 3.818244 2.448988 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042019 0.000000 13 H 5.049627 3.808730 0.000000 14 H 4.518894 2.600431 1.827525 0.000000 15 H 3.808733 3.423020 3.042017 2.225913 0.000000 16 H 4.294124 4.518911 2.656913 3.042029 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103332 1.220127 0.176996 2 6 0 1.428439 0.000004 -0.411819 3 6 0 1.103317 -1.220148 0.176928 4 6 0 -1.103317 -1.220139 0.177009 5 6 0 -1.428473 0.000022 -0.411699 6 6 0 -1.103303 1.220137 0.177098 7 1 0 1.328452 2.147064 -0.344208 8 1 0 1.614878 0.000033 -1.486910 9 1 0 -1.615002 0.000063 -1.486775 10 1 0 -1.112893 1.300176 1.260956 11 1 0 -1.328461 2.147081 -0.344076 12 1 0 1.113021 1.300177 1.260853 13 1 0 1.328433 -2.147059 -0.344323 14 1 0 1.112997 -1.300254 1.260780 15 1 0 -1.112916 -1.300261 1.260861 16 1 0 -1.328480 -2.147042 -0.344237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671210 2.2803282 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458830843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\TUTORIAL\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566545 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338320 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048436 4 C -0.048437 5 C 0.096873 6 C -0.048436 APT charges: 1 1 C 0.081455 2 C -0.122097 3 C 0.081457 4 C 0.081455 5 C -0.122097 6 C 0.081457 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H -0.013915 15 H -0.013914 16 H -0.008568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117946 3 C 0.058974 4 C 0.058972 5 C -0.117946 6 C 0.058973 Electronic spatial extent (au): = 605.5378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0002 ZZZ= 1.2143 XYY= -0.0001 XXY= 0.0001 XXZ= -2.5297 XZZ= 0.0003 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0002 XXXZ= 0.0083 YYYX= -0.0001 YYYZ= -0.0035 ZZZX= 0.0059 ZZZY= -0.0037 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0013 YYXZ= 0.0020 ZZXY= 0.0001 N-N= 2.251458830843D+02 E-N=-9.924391577099D+02 KE= 2.321693676557D+02 Exact polarizability: 72.802 0.000 80.965 -0.001 0.001 55.245 Approx polarizability: 124.886 0.000 140.154 -0.002 0.002 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3620 -8.3984 -0.0003 0.0006 0.0007 15.4608 Low frequencies --- 17.6119 135.6114 261.7009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752548 1.2073867 0.5198258 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 -- -530.3620 135.5556 261.7009 Red. masses -- 9.1577 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 0.35 0.01 0.01 2 6 0.00 0.06 0.00 0.00 0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 0.35 -0.01 0.01 4 6 0.43 -0.03 0.01 0.01 0.04 0.16 -0.35 -0.01 0.01 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 -0.35 0.01 0.01 7 1 0.20 0.01 -0.02 0.04 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.02 0.00 0.00 0.19 0.00 0.20 0.00 -0.01 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 -0.03 -0.02 -0.11 0.22 -0.17 -0.14 -0.02 0.01 11 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.15 -0.03 -0.02 -0.11 -0.22 0.17 0.14 -0.02 0.01 13 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 0.28 -0.02 0.01 14 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 0.14 0.02 0.01 15 1 -0.15 -0.03 0.02 0.11 0.22 0.17 -0.14 0.02 0.01 16 1 0.20 0.01 0.02 -0.04 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 339.3043 384.8875 401.5916 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2892 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 4 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 7 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 11 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 12 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 13 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 14 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 15 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 16 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9640 437.1309 747.4731 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 0.03 0.09 -0.02 0.00 -0.03 0.01 2 6 0.16 0.00 0.12 -0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 -0.04 -0.05 0.03 -0.09 -0.02 0.00 0.03 0.01 4 6 0.04 -0.04 -0.05 -0.03 -0.09 -0.02 0.00 0.03 0.01 5 6 -0.16 0.00 0.12 0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 0.04 -0.05 -0.03 0.09 -0.02 0.00 -0.03 0.01 7 1 0.07 -0.02 -0.12 -0.01 -0.03 -0.25 -0.38 -0.02 -0.13 8 1 0.49 0.00 0.17 -0.30 0.00 0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 0.30 0.00 0.05 0.23 0.00 -0.06 10 1 0.17 0.19 -0.06 -0.11 0.32 -0.04 -0.22 0.08 0.01 11 1 -0.07 -0.02 -0.12 0.01 -0.03 -0.25 0.38 -0.02 -0.13 12 1 -0.17 0.19 -0.06 0.11 0.32 -0.04 0.22 0.08 0.01 13 1 0.07 0.02 -0.12 -0.01 0.03 -0.25 -0.38 0.02 -0.13 14 1 -0.17 -0.19 -0.06 0.11 -0.32 -0.04 0.22 -0.08 0.01 15 1 0.17 -0.19 -0.06 -0.11 -0.32 -0.04 -0.22 -0.08 0.01 16 1 -0.07 0.02 -0.12 0.01 0.03 -0.25 0.38 0.02 -0.13 10 11 12 A A A Frequencies -- 769.4258 783.1775 831.6872 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6892 1.6999 23.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 4 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 7 1 -0.39 0.01 -0.06 0.28 0.07 0.19 -0.38 0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 0.30 -0.05 -0.02 11 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 0.38 0.06 -0.02 12 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 -0.30 -0.05 -0.02 13 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 0.38 0.06 0.02 14 1 0.14 -0.03 0.02 0.30 -0.19 0.03 0.30 -0.05 0.02 15 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 -0.30 -0.05 0.02 16 1 -0.39 0.01 0.06 0.28 0.07 -0.19 -0.38 0.06 0.02 13 14 15 A A A Frequencies -- 864.9010 960.6720 981.9002 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 3 6 0.00 -0.02 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 4 6 0.00 0.02 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 6 6 0.00 0.02 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 7 1 -0.30 -0.08 -0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 8 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 10 1 0.29 -0.16 -0.04 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 11 1 -0.30 0.08 0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 12 1 0.29 0.16 0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 13 1 0.30 -0.08 0.17 -0.20 -0.17 0.16 0.35 0.02 0.07 14 1 -0.29 0.16 -0.04 0.22 0.28 -0.01 0.28 0.02 0.00 15 1 -0.29 -0.16 0.04 0.22 -0.28 0.01 -0.28 0.02 0.00 16 1 0.30 0.08 -0.17 -0.20 0.17 -0.16 -0.35 0.02 0.07 16 17 18 A A A Frequencies -- 989.4009 1013.0470 1020.1679 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 3 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 4 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 6 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 7 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 8 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 10 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 11 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 12 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 13 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 14 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 15 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 16 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 19 20 21 A A A Frequencies -- 1037.4144 1040.7514 1080.0378 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 4 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 7 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 11 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 12 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 13 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 14 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 15 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 16 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 22 23 24 A A A Frequencies -- 1081.2985 1284.8458 1286.6868 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2341 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 3 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 6 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 7 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 11 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 12 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 13 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 14 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 15 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 16 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9514 1305.2591 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 4 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 7 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 11 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 12 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 13 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 14 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 15 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 16 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4923 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 3 6 0.01 -0.01 0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 4 6 0.01 0.01 -0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 5 6 0.00 0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 6 6 -0.01 0.01 0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 7 1 -0.03 0.19 0.31 -0.03 0.16 0.34 -0.02 0.16 0.33 8 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 -0.28 0.03 0.05 -0.31 0.07 -0.07 0.31 -0.06 11 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.34 0.02 0.16 0.33 12 1 0.05 0.28 -0.03 0.05 0.31 -0.07 0.07 0.31 -0.06 13 1 0.03 0.20 -0.31 -0.03 -0.16 0.34 -0.02 -0.16 0.33 14 1 -0.05 0.28 0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.06 15 1 -0.05 -0.28 -0.03 0.05 0.31 0.07 -0.07 -0.31 -0.06 16 1 0.03 -0.20 0.31 -0.03 0.16 -0.34 0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2141 1639.2734 3134.9658 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 11 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 12 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 14 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1708 3147.7948 3151.7697 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 7 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 11 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.25 -0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 13 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 16 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2676 3162.8978 3226.1202 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.07 -0.29 0.17 0.06 0.28 -0.17 0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 0.03 0.31 11 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 0.08 -0.33 0.19 12 1 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 -0.03 -0.31 13 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 -0.08 0.33 0.19 14 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 -0.03 0.31 15 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 0.03 -0.31 16 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 -0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2148 3237.4347 3241.2095 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 8 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 406.27301 505.93776 791.43923 X 1.00000 0.00000 0.00004 Y 0.00000 1.00000 -0.00003 Z -0.00004 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611749D-51 -51.213427 -117.923274 Total V=0 0.336888D+14 13.527486 31.148188 Vib (Bot) 0.144965D-63 -63.838737 -146.994124 Vib (Bot) 1 0.150179D+01 0.176609 0.406656 Vib (Bot) 2 0.741567D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547493D+00 -0.261622 -0.602406 Vib (Bot) 4 0.468151D+00 -0.329615 -0.758965 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798318D+01 0.902176 2.077337 Vib (V=0) 1 0.208283D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144382 0.332452 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004145 0.000001123 0.000002117 2 6 0.000007443 0.000000095 -0.000007455 3 6 0.000004246 -0.000001099 0.000002251 4 6 -0.000004171 -0.000001124 0.000002207 5 6 -0.000007284 0.000000208 -0.000007528 6 6 -0.000004412 0.000000865 0.000002176 7 1 -0.000000114 -0.000006010 0.000002954 8 1 -0.000001503 -0.000000025 0.000008493 9 1 0.000001522 0.000000009 0.000008568 10 1 -0.000001502 -0.000000543 -0.000005632 11 1 0.000000226 -0.000006020 0.000002854 12 1 0.000001467 -0.000000595 -0.000005587 13 1 -0.000000220 0.000006003 0.000002821 14 1 0.000001531 0.000000514 -0.000005581 15 1 -0.000001467 0.000000602 -0.000005581 16 1 0.000000092 0.000005998 0.000002924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008568 RMS 0.000004031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008705 RMS 0.000002981 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D34 D41 1 -0.57599 0.57599 0.11797 -0.11797 -0.11797 D21 D5 D38 D33 D18 1 0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31775 0.00000 0.00000 0.00004 0.00004 -0.31772 D5 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D6 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D9 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D10 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D11 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D16 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D17 3.08342 0.00000 0.00000 0.00002 0.00002 3.08345 D18 -0.59407 0.00000 0.00000 0.00009 0.00009 -0.59399 D19 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D20 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D21 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 -2.09414 0.00000 0.00000 0.00002 0.00002 -2.09413 D24 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D25 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D26 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 2.09412 0.00000 0.00000 0.00001 0.00001 2.09412 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -2.00931 0.00000 0.00000 0.00000 0.00000 -2.00930 D31 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D34 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D35 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31775 0.00000 0.00000 0.00004 0.00004 -0.31772 D37 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D38 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D39 3.08342 0.00000 0.00000 0.00002 0.00002 3.08345 D40 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.689367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9393 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2059 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0384 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9842 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8919 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1245 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0006 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9853 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0006 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1234 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1907 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.6672 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0379 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.27 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.2064 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9855 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.8906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.892 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1232 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0008 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.984 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1247 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.19 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.2706 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0385 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.5008 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.6665 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.2059 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1906 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.038 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.667 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.2701 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.5014 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.2064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H10|DL2613|04-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||boat_b3lyp||0,1|C,1.1027303851,1.2206168519,0.176677015|C,1. 4284003986,0.0006441693,-0.4121379044|C,1.1038423259,-1.2196576914,0.1 76608448|C,-1.1027914162,-1.2206685616,0.1766899175|C,-1.4285112985,-0 .000657422,-0.4120180989|C,-1.1039041844,1.2196073702,0.1767788778|H,1 .3274221513,2.1476579907,-0.3445268565|H,1.6148393982,0.0007593819,-1. 4872287932|H,-1.6150395629,-0.0007033121,-1.4870937221|H,-1.1135311426 ,1.2996414825,1.2606371069|H,-1.3294910755,2.1464477767,-0.3443952015| H,1.1123817411,1.3006707489,1.2605334077|H,1.3293865206,-2.146465462,- 0.3446421591|H,1.1135593426,-1.2997595574,1.2604607856|H,-1.1123531305 ,-1.3007944507,1.260541838|H,-1.3275263827,-2.147675335,-0.3445564407| |Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=2.260e-009|RM SF=4.031e-006|ZeroPoint=0.1407512|Thermal=0.1470855|Dipole=0.0000026,- 0.0000001,0.0241241|DipoleDeriv=0.0858396,0.0090715,-0.0601021,-0.0200 475,0.0687661,-0.041766,0.1273275,-0.0282904,0.0897605,-0.4489642,-0.0 001791,0.021428,-0.000176,-0.0535597,0.0000043,-0.2146016,-0.0001016,0 .1362315,0.0858329,-0.0090543,-0.0601406,0.0200565,0.0687725,0.0417088 ,0.1273023,0.0284018,0.0897645,0.0858336,0.0090703,0.0601029,-0.020035 8,0.0687608,0.0417662,-0.1273282,0.0282883,0.0897706,-0.4489483,-0.000 1783,-0.0213794,-0.0001898,-0.0535593,-0.0000164,0.2146502,0.0000892,0 .1362151,0.0858268,-0.0090605,0.0601403,0.0200608,0.0687767,-0.0417117 ,-0.1273005,-0.0284024,0.0897661,0.0302087,-0.0937013,0.0208234,-0.047 829,-0.0701336,0.0406859,0.0115348,0.0526285,0.0142194,0.1224205,0.000 0432,0.0156149,0.0000411,0.0265169,0.0000117,0.0977082,0.0000491,-0.13 64819,0.1224111,0.0000442,-0.0156364,0.0000475,0.0265166,-0.0000012,-0 .0977298,-0.0000386,-0.1364727,0.0472697,0.0380614,-0.010933,0.0161755 ,0.0148435,0.0178387,0.016919,-0.0271416,-0.103858,0.0300761,0.0937981 ,-0.0208617,0.0479245,-0.0700043,0.0406617,-0.0115835,0.0526081,0.0142 236,0.0473195,-0.0380348,0.0109031,-0.0161446,0.0147935,0.0178491,-0.0 169073,-0.0271545,-0.1038568,0.0300787,0.0937928,0.0208664,0.0479204,- 0.0699984,-0.0406711,0.0115851,-0.0526211,0.0142153,0.0472691,0.038062 9,0.0109229,0.016175,0.0148428,-0.0178329,-0.0169306,0.027146,-0.10385 69,0.0473201,-0.0380319,-0.0109181,-0.0161472,0.014793,-0.0178396,0.01 68937,0.0271655,-0.1038565,0.0302059,-0.0937043,-0.0208308,-0.0478315, -0.0701273,-0.0406874,-0.0115392,-0.0526262,0.014216|Polar=72.8017487, -0.0036876,80.9646263,-0.0007312,0.0008332,55.2451522|PG=C01 [X(C6H10) ]|NImag=1||0.07469447,0.03052277,0.69626219,-0.06102005,0.01698885,0.6 4175170,-0.05353472,0.05630478,0.03838840,0.20270550,-0.00143561,-0.29 579571,-0.09387690,-0.00021792,0.68864281,0.03785897,-0.11953336,-0.16 758891,-0.12436637,-0.00005590,0.65082332,0.04437107,-0.02640691,-0.01 760282,-0.05348506,0.00165422,0.03775019,0.07475240,0.02650223,-0.0588 1214,0.00061917,-0.05608606,-0.29585755,0.11956073,-0.03108802,0.69620 895,-0.01760040,-0.00063987,0.01808716,0.03829988,0.09390559,-0.167576 98,-0.06100999,-0.01704192,0.64174874,-0.04224108,0.02893406,0.0134346 4,-0.01973928,-0.07028725,0.00199866,0.07603684,0.03276167,-0.01711188 ,0.07470551,0.02893442,-0.01858986,-0.00559965,0.00135683,0.02847016,- 0.00215872,-0.03266385,-0.03034532,0.00615829,0.03051703,0.69626467,-0 .01342877,0.00559570,0.00538251,0.00023930,-0.01365743,-0.00074065,0.0 1709864,0.00617154,-0.01856636,0.06106902,-0.01698781,0.64173940,-0.01 973961,0.00135703,-0.00023761,-0.01970596,0.00002152,-0.00602032,-0.01 980222,-0.00140108,-0.00022522,-0.05354121,0.05631771,-0.03839404,0.20 272647,-0.07028576,0.02846938,0.01366514,0.00002093,-0.06637912,-0.000 00478,0.07024184,0.02853323,-0.01366325,-0.00142514,-0.29580951,0.0938 6851,-0.00022631,0.68864228,-0.00200146,0.00216053,-0.00073945,0.00602 234,0.00000014,0.00655015,-0.00199449,-0.00216022,-0.00074067,-0.03786 832,0.11952017,-0.16756865,0.12440330,0.00005795,0.65080186,0.07603719 ,-0.03266321,-0.01710881,-0.01980218,0.07024292,0.00200065,-0.04218809 ,-0.02895635,0.01342752,0.04437388,-0.02640796,0.01759888,-0.05349113, 0.00164886,-0.03775959,0.07476224,0.03275975,-0.03034453,-0.00617486,- 0.00140070,0.02853207,0.00216216,-0.02895503,-0.01864273,0.00561024,0. 02650117,-0.05881194,-0.00062633,-0.05609363,-0.29584333,-0.11956372,- 0.03109016,0.69620530,0.01710592,-0.00615638,-0.01856720,0.00022678,0. 01365930,-0.00073975,-0.01342543,-0.00560932,0.00538248,0.01759984,0.0 0063703,0.01808421,-0.03831299,-0.09391334,-0.16758421,0.06105555,0.01 704711,0.64174074,-0.03981429,-0.06004131,0.03431148,0.00375850,0.0139 0137,-0.00566106,0.00197130,-0.00045477,0.00331910,0.00244674,-0.00208 792,0.00016984,-0.00000208,0.00294352,0.00083706,-0.00657986,-0.007766 24,0.00283971,0.04203920,-0.04820689,-0.26071535,0.11673011,-0.0083063 3,-0.01855350,0.01641779,0.00221709,-0.00332258,-0.00414877,0.00019901 ,0.00032094,-0.00012769,-0.00014961,-0.00009955,-0.00006935,0.00081902 ,0.00020624,-0.00009085,0.05273924,0.27681849,0.03357459,0.11830356,-0 .12610006,-0.00468452,-0.01203615,0.00926017,0.00061440,-0.00280970,-0 .00017668,0.00129518,-0.00076855,0.00001557,-0.00009632,0.00132702,0.0 0038035,-0.00215113,-0.00226440,-0.00042697,-0.03450939,-0.12655755,0. 12518609,0.00171167,0.00083446,0.00853112,-0.04745051,0.00000392,0.041 53374,0.00171482,-0.00083484,0.00850309,0.00104367,-0.00044972,-0.0006 7122,0.00132025,0.00000087,-0.00062424,0.00104282,0.00045031,-0.000671 42,-0.00417957,0.00028530,-0.00126180,0.03659958,0.00294177,0.00143848 ,-0.03063118,0.00000358,-0.05836265,0.00002623,-0.00294168,0.00143345, 0.03063969,-0.00030303,0.00037946,-0.00021535,0.00000077,-0.00036613,- 0.00000029,0.00030364,0.00038013,0.00021475,-0.00048639,0.00115739,0.0 0028990,-0.00000973,0.06150766,0.00135426,0.00106923,-0.01245701,0.050 55098,0.00003032,-0.31632519,0.00135504,-0.00106726,-0.01245538,-0.000 10555,0.00015919,-0.00007849,0.00022579,0.00000014,-0.00047271,-0.0001 0543,-0.00015929,-0.00007851,-0.00111755,-0.00011918,0.00102138,-0.056 12232,-0.00003334,0.33802330,0.00104378,-0.00044979,0.00067108,0.00132 023,0.00000083,0.00062403,0.00104290,0.00045028,0.00067134,0.00171063, 0.00083487,-0.00853201,-0.04745853,0.00000679,-0.04155599,0.00171389,- 0.00083420,-0.00850431,-0.00016024,0.00004343,-0.00000879,-0.00103762, -0.00000054,-0.00013977,0.03660960,-0.00030300,0.00037945,0.00021540,0 .00000076,-0.00036613,0.00000029,0.00030361,0.00038014,-0.00021475,0.0 0294447,0.00143657,0.03063173,0.00000685,-0.05836286,-0.00000957,-0.00 294416,0.00143532,-0.03063856,-0.00000221,-0.00004193,0.00001996,-0.00 000052,0.00011361,-0.00000008,-0.00001343,0.06150790,0.00010546,-0.000 15913,-0.00007855,-0.00022590,-0.00000012,-0.00047273,0.00010538,0.000 15927,-0.00007858,-0.00135524,-0.00106837,-0.01245433,-0.05057322,-0.0 0001373,-0.31631716,-0.00135639,0.00106818,-0.01245651,-0.00009999,-0. 00005283,-0.00001637,0.00013984,0.00000006,0.00034359,0.05614719,0.000 01558,0.33801367,-0.01637245,0.00416397,0.00991560,0.00085471,-0.00751 433,-0.00071646,0.00446105,0.00394067,-0.00197980,-0.00870807,0.004135 40,-0.00103455,0.00023858,-0.01167088,-0.01150527,-0.01975386,0.008921 53,0.00863060,-0.00073880,-0.00012752,-0.00003808,0.00031537,-0.000238 59,0.00006084,0.00655380,-0.00253997,-0.00244975,0.03360870,0.00104579 ,-0.00037961,-0.00066133,0.00006299,0.00080837,-0.00010627,-0.00051442 ,-0.00027970,0.00008996,0.00012411,0.00127087,-0.00041388,0.00058813,0 .00339898,-0.02973843,0.00031556,-0.06010051,-0.01577198,0.00004512,0. 00008680,0.00010155,-0.00002916,-0.00001490,0.00004055,-0.00131682,-0. 00436436,-0.00223402,0.00121377,0.05441627,-0.00039219,-0.00006271,-0. 00201521,-0.00015568,0.00013736,0.00070251,-0.00009313,-0.00017752,-0. 00019625,-0.00008364,0.00127318,0.00102719,-0.00018333,0.00067050,-0.0 1230751,-0.00299465,-0.01778655,-0.33791882,0.00002194,-0.00013647,0.0 0024843,0.00020805,0.00015964,0.00017068,-0.00073498,-0.00232596,0.000 57464,0.00442902,0.02157380,0.35748607,-0.00658637,0.00775990,-0.00283 892,0.00000037,-0.00294339,-0.00083694,0.00244496,0.00208986,-0.000169 91,0.00197245,0.00045943,-0.00331558,0.00376444,-0.01388230,0.00564644 ,-0.03991922,0.06025439,-0.03442559,0.00072778,-0.00022359,0.00045262, -0.00016018,0.00000210,0.00010006,-0.00417952,0.00048156,0.00111808,0. 00067881,-0.00093236,0.00050028,0.04214187,-0.00082522,0.00021259,-0.0 0009336,0.00014968,-0.00010211,-0.00007014,-0.00019707,0.00032268,-0.0 0012782,-0.00221255,-0.00332410,-0.00415167,0.00832813,-0.01855861,0.0 1642192,0.04841967,-0.26061855,0.11669316,0.00022363,0.00064953,-0.000 06880,-0.00004355,-0.00004197,-0.00005274,-0.00029022,0.00115758,-0.00 011812,-0.00107202,0.00452789,-0.00259371,-0.05296562,0.27672437,0.002 15380,-0.00226314,-0.00042693,0.00009515,0.00132741,0.00038039,-0.0012 9472,-0.00076992,0.00001569,-0.00061203,-0.00281034,-0.00017635,0.0046 9611,-0.01203078,0.00925929,-0.03369021,0.11826613,-0.12609149,-0.0004 5254,-0.00006922,0.00043919,0.00000877,0.00001997,-0.00001638,0.001261 97,0.00029100,0.00102117,-0.00670923,0.02581557,-0.01093049,0.03463219 ,-0.12651982,0.12517727,-0.01974541,-0.00888632,-0.00864497,0.00022948 ,0.01166838,0.01153128,-0.00870413,-0.00414450,0.00103578,0.00446443,- 0.00393645,0.00197935,0.00084799,0.00751444,0.00071662,-0.01636868,-0. 00417883,-0.00991368,0.00067754,0.00106833,0.00668458,0.00655049,0.002 54976,0.00245128,0.00031508,0.00023891,-0.00006089,-0.00091007,-0.0003 6514,-0.00100929,-0.00073883,0.00012677,0.00003806,0.03360980,-0.00027 997,-0.06010927,-0.01578290,-0.00059363,0.00340879,-0.02972797,-0.0001 3319,0.00126692,-0.00041297,0.00051876,-0.00028286,0.00009174,-0.00006 294,0.00081517,-0.00010558,-0.00106056,-0.00038441,-0.00067027,0.00093 115,0.00452994,0.02582146,0.00132659,-0.00436086,-0.00223183,0.0000294 6,-0.00001466,0.00004049,0.00036361,0.00084718,0.00001581,-0.00004587, 0.00008687,0.00010160,-0.00123098,0.05441449,0.00298234,-0.01778592,-0 .33791838,0.00018166,0.00066948,-0.01230827,0.00008336,0.00127369,0.00 102711,0.00009284,-0.00017708,-0.00019641,0.00015557,0.00013680,0.0007 0244,0.00039338,-0.00006185,-0.00201439,-0.00049895,-0.00259441,-0.010 93126,0.00073654,-0.00232547,0.00057439,-0.00020821,0.00015943,0.00017 071,0.00100973,0.00001665,0.00213140,-0.00002173,-0.00013650,0.0002484 2,-0.00441973,0.02157292,0.35748685,0.00197276,0.00045945,0.00331543,0 .00376359,-0.01388096,-0.00564687,-0.03991397,0.06024267,0.03442212,-0 .00658632,0.00775992,0.00283992,0.00000044,-0.00294357,0.00083679,0.00 244509,0.00208993,0.00016984,0.00054488,-0.00032178,0.00025937,-0.0041 7971,0.00048159,-0.00111760,-0.00016021,0.00000211,-0.00010004,-0.0003 1300,-0.00002001,0.00005431,-0.00031718,-0.00001543,0.00004667,-0.0000 6118,0.00030315,0.00048075,0.04213653,-0.00221224,-0.00332456,0.004151 65,0.00832707,-0.01855828,-0.01642439,0.04840814,-0.26060390,-0.116705 39,-0.00082509,0.00021248,0.00009345,0.00014969,-0.00010203,0.00007009 ,-0.00019713,0.00032262,0.00012786,0.00032336,-0.00122935,-0.00079046, -0.00029012,0.00115758,0.00011816,-0.00004353,-0.00004198,0.00005274,- 0.00000817,0.00000089,0.00002044,-0.00001542,0.00000633,-0.00000562,0. 00005851,0.00018593,-0.00004214,-0.05295321,0.27670856,0.00061170,0.00 281010,-0.00017623,-0.00469514,0.01203014,0.00925989,0.03368602,-0.118 27935,-0.12611191,-0.00215333,0.00226255,-0.00042682,-0.00009511,-0.00 132719,0.00038025,0.00129451,0.00076977,0.00001562,0.00025868,0.000790 59,0.00060564,-0.00126158,-0.00029105,0.00102135,-0.00000878,-0.000019 96,-0.00001636,-0.00025247,0.00006999,0.00007199,-0.00004664,0.0000056 2,0.00007104,0.00016788,0.00049213,0.00035154,-0.03462857,0.12653355,0 .12519885,-0.00870790,0.00413525,0.00103561,0.00023957,-0.01167165,0.0 1150349,-0.01975424,0.00892364,-0.00865662,-0.01637311,0.00416477,-0.0 0991407,0.00085480,-0.00751438,0.00071595,0.00446121,0.00394056,0.0019 7970,-0.00006088,-0.00005874,0.00016831,0.00655407,-0.00253994,0.00244 909,0.00031535,-0.00023860,-0.00006087,-0.00116781,0.00028788,0.000052 67,-0.00031299,-0.00000818,0.00025250,0.00131377,0.00020343,-0.0008607 3,0.00067932,-0.00107224,0.00670824,0.03360787,0.00012405,0.00127089,0 .00041397,0.00059055,0.00339710,0.02973941,0.00031681,-0.06010299,0.01 578954,0.00104581,-0.00037979,0.00066130,0.00006298,0.00080837,0.00010 626,-0.00051442,-0.00027971,-0.00008996,-0.00030339,0.00018563,-0.0004 9198,-0.00131669,-0.00436465,0.00223381,-0.00002915,-0.00001489,-0.000 04056,0.00028790,-0.00021812,-0.00001089,-0.00002002,0.00000090,-0.000 06999,-0.00020203,-0.00018553,-0.00071508,-0.00093449,0.00452933,-0.02 581450,0.00121223,0.05441941,0.00008441,-0.00127360,0.00102705,0.00018 237,-0.00066853,-0.01230678,0.00296826,0.01780340,-0.33791645,0.000393 28,0.00006240,-0.00201444,0.00015569,-0.00013673,0.00070244,0.00009270 ,0.00017720,-0.00019640,0.00048070,0.00004257,0.00035151,0.00073440,0. 00232586,0.00057466,-0.00020806,-0.00015963,0.00017069,-0.00005255,0.0 0001083,0.00012975,-0.00005428,-0.00002044,0.00007197,-0.00086134,0.00 071424,0.00047418,-0.00050130,0.00259476,-0.01093243,-0.00440211,-0.02 159297,0.35748445,0.00446428,-0.00393629,-0.00198000,0.00084791,0.0075 1450,-0.00071616,-0.01636777,-0.00417955,0.00991466,-0.01974523,-0.008 88566,0.00861807,0.00022845,0.01166909,-0.01153158,-0.00870426,-0.0041 4449,-0.00103519,-0.00031304,0.00000790,-0.00025240,0.00031511,0.00023 890,0.00006089,0.00655021,0.00255012,-0.00245161,0.00131397,-0.0002021 1,0.00086129,-0.00006124,0.00005852,-0.00016785,-0.00116727,-0.0002887 5,-0.00005254,-0.00073880,0.00012679,-0.00003799,-0.00091022,-0.000365 27,0.00100968,0.03361090,0.00051879,-0.00028284,-0.00009180,-0.0000629 3,0.00081520,0.00010558,-0.00106037,-0.00038452,0.00067057,-0.00027875 ,-0.06011195,0.01580125,-0.00059123,0.00340694,0.02972896,-0.00013319, 0.00126705,0.00041307,0.00001972,0.00000093,-0.00007022,0.00002944,-0. 00001465,-0.00004051,0.00132683,-0.00436115,0.00223140,0.00020336,-0.0 0018564,-0.00071433,0.00030314,0.00018596,-0.00049217,-0.00028873,-0.0 0021863,-0.00001090,-0.00004588,0.00008686,-0.00010161,0.00036349,0.00 084726,-0.00001583,-0.00123269,0.05441769,-0.00009321,0.00017739,-0.00 019623,-0.00015558,-0.00013742,0.00070251,-0.00039239,0.00006236,-0.00 201511,-0.00300851,0.01780525,-0.33791650,-0.00018273,-0.00066941,-0.0 1230541,-0.00008256,-0.00127333,0.00102708,0.00005432,-0.00002039,0.00 007198,0.00020821,-0.00015946,0.00017067,-0.00073694,0.00232493,0.0005 7496,0.00086066,0.00071502,0.00047403,-0.00048069,0.00004213,0.0003515 6,0.00005263,0.00001091,0.00012973,0.00002182,0.00013648,0.00024841,-0 .00100931,-0.00001680,0.00213137,0.00444622,-0.02159299,0.35748325,0.0 0244661,-0.00208785,-0.00017017,-0.00000215,0.00294345,-0.00083683,-0. 00657985,-0.00776582,-0.00283967,-0.03981985,-0.06004881,-0.03432279,0 .00375934,0.01390200,0.00566246,0.00197096,-0.00045433,-0.00331932,-0. 00031717,0.00001513,-0.00004663,-0.00016024,-0.00000222,0.00010001,-0. 00417934,-0.00048651,0.00111793,-0.00006093,-0.00030332,-0.00048068,0. 00054484,0.00032345,-0.00025865,-0.00031302,0.00001973,-0.00005429,0.0 0072777,0.00022359,0.00045257,-0.00073882,0.00004512,-0.00002185,0.000 67701,0.00092901,0.00049806,0.04204486,0.00019911,0.00032088,0.0001276 9,-0.00014961,-0.00009946,0.00006933,0.00081884,0.00020608,0.00009086, -0.04821427,-0.26069981,-0.11673506,-0.00830800,-0.01855322,-0.0164188 7,0.00221748,-0.00332302,0.00414838,0.00001512,0.00000636,-0.00000567, 0.00004343,-0.00004194,0.00005283,0.00028521,0.00115740,0.00011916,-0. 00005873,0.00018560,-0.00004258,-0.00032183,-0.00122935,-0.00079068,0. 00000788,0.00000092,0.00002039,-0.00022348,0.00064951,0.00006922,-0.00 012752,0.00008679,0.00013647,0.00106899,0.00453147,0.00259534,0.052747 39,0.27680178,-0.00129537,0.00076874,0.00001575,0.00009633,-0.00132730 ,0.00038033,0.00215169,0.00226505,-0.00042680,-0.03358497,-0.11830756, -0.12610988,0.00468442,0.01203315,0.00925900,-0.00061443,0.00280953,-0 .00017589,0.00004666,0.00000566,0.00007103,0.00000881,-0.00001996,-0.0 0001637,0.00126223,-0.00028981,0.00102117,-0.00016828,0.00049199,0.000 35159,-0.00025939,0.00079031,0.00060568,0.00025243,0.00007021,0.000071 96,-0.00045264,0.00006883,0.00043918,0.00003815,-0.00010156,0.00024844 ,-0.00668549,-0.02582048,-0.01093228,0.03451984,0.12656319,0.12519710| |-0.00000414,-0.00000112,-0.00000212,-0.00000744,-0.00000009,0.0000074 6,-0.00000425,0.00000110,-0.00000225,0.00000417,0.00000112,-0.00000221 ,0.00000728,-0.00000021,0.00000753,0.00000441,-0.00000086,-0.00000218, 0.00000011,0.00000601,-0.00000295,0.00000150,0.00000002,-0.00000849,-0 .00000152,0.,-0.00000857,0.00000150,0.00000054,0.00000563,-0.00000023, 0.00000602,-0.00000285,-0.00000147,0.00000060,0.00000559,0.00000022,-0 .00000600,-0.00000282,-0.00000153,-0.00000051,0.00000558,0.00000147,-0 .00000060,0.00000558,-0.00000009,-0.00000600,-0.00000292|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 04 10:34:08 2015.