Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6620. 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 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIE D(0K).chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=(calcfc,ts) freq hf/3-21g geom=connectivity temperature=0.001 ------------------------------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2,112=-1000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17844 1.20624 1.07035 C -0.4141 0.00002 1.38974 C 0.17844 -1.20627 1.06991 C 0.17844 -1.20627 -1.06991 C -0.4141 0.00002 -1.38974 C 0.17844 1.20624 -1.07035 H -0.34044 2.12383 1.27556 H -1.47557 0.00001 1.56836 H -1.47557 0.00001 -1.56836 H 1.24974 1.28086 -1.09627 H -0.34044 2.12383 -1.27556 H 1.24974 1.28086 1.09627 H -0.34019 -2.12391 1.27556 H 1.24977 -1.28072 1.09605 H 1.24977 -1.28072 -1.09605 H -0.34019 -2.12391 -1.27556 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 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) 2.1398 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) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1925 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3685 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8742 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.016 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3822 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7017 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6661 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4758 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3856 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6455 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.858 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0399 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3944 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6923 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3856 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3944 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0399 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.858 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6455 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6923 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6661 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4758 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4772 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3685 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3822 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.016 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8742 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7017 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6178 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6178 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6056 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6056 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7761 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9369 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9535 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2406 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.394 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.893 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3502 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3502 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5031 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1467 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5031 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1063 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.7965 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7847 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0029 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4047 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.9285 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.2897 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.8821 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1362 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3648 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3648 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4991 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1362 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.4991 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1302 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8276 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7847 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.9285 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4047 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.8821 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0029 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.2897 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1302 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8276 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7761 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.394 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9535 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.9369 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.893 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.2406 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1063 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.7965 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275562 8 1 0 -1.475572 0.000008 1.568356 9 1 0 -1.475572 0.000008 -1.568356 10 1 0 1.249743 1.280864 -1.096265 11 1 0 -0.340443 2.123826 -1.275562 12 1 0 1.249743 1.280864 1.096265 13 1 0 -0.340192 -2.123909 1.275564 14 1 0 1.249770 -1.280724 1.096054 15 1 0 1.249770 -1.280724 -1.096054 16 1 0 -0.340192 -2.123909 -1.275564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412513 1.381497 0.000000 4 C 3.225052 2.802878 2.139828 0.000000 5 C 2.803233 2.779472 2.802878 1.381497 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381334 7 H 1.073925 2.128148 3.376549 4.106099 3.408781 8 H 2.106838 1.076394 2.106969 3.339363 3.142774 9 H 3.339692 3.142774 3.339363 2.106969 1.076394 10 H 2.418158 3.254096 3.467833 2.708178 2.120157 11 H 2.571871 3.408781 4.106099 3.376549 2.128148 12 H 1.074209 2.120157 2.708178 3.467833 3.254096 13 H 3.376535 2.128279 1.073932 2.571440 3.408865 14 H 2.708025 2.120147 1.074230 2.417582 3.253910 15 H 3.467861 3.253910 2.417582 1.074230 2.120147 16 H 4.106362 3.408865 2.571440 1.073932 2.128279 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 3.339692 2.425871 0.000000 9 H 2.106838 3.726525 3.136712 0.000000 10 H 1.074209 2.977388 4.020962 3.048082 0.000000 11 H 1.073925 2.551124 3.726525 2.425871 1.808708 12 H 2.418158 1.808708 3.048082 4.020962 2.192530 13 H 4.106362 4.247735 2.426075 3.726660 4.443641 14 H 3.467861 3.761909 3.048087 4.020801 3.371646 15 H 2.708025 4.443456 4.020801 3.048087 2.561588 16 H 3.376535 4.954947 3.726660 2.426075 3.761984 11 12 13 14 15 11 H 0.000000 12 H 2.977388 0.000000 13 H 4.954947 3.761984 0.000000 14 H 4.443456 2.561588 1.808636 0.000000 15 H 3.761909 3.371646 2.977165 2.192108 0.000000 16 H 4.247735 4.443641 2.551128 2.977165 1.808636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178442 -1.206241 1.070353 2 6 0 0.414102 -0.000020 1.389736 3 6 0 -0.178442 1.206272 1.069914 4 6 0 -0.178442 1.206272 -1.069914 5 6 0 0.414102 -0.000020 -1.389736 6 6 0 -0.178442 -1.206241 -1.070353 7 1 0 0.340443 -2.123826 1.275562 8 1 0 1.475572 -0.000008 1.568356 9 1 0 1.475572 -0.000008 -1.568356 10 1 0 -1.249743 -1.280864 -1.096265 11 1 0 0.340443 -2.123826 -1.275562 12 1 0 -1.249743 -1.280864 1.096265 13 1 0 0.340192 2.123909 1.275564 14 1 0 -1.249770 1.280724 1.096054 15 1 0 -1.249770 1.280724 -1.096054 16 1 0 0.340192 2.123909 -1.275564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353757 3.7582181 2.3802382 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312993596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801967 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52302 -0.50441 -0.48508 Alpha occ. eigenvalues -- -0.47673 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14571 0.17061 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53556 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09461 1.12965 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37378 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46719 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86648 1.97376 2.11122 2.63426 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342032 0.439465 -0.105898 -0.020035 -0.032948 0.080874 2 C 0.439465 5.282058 0.438998 -0.033003 -0.086020 -0.032948 3 C -0.105898 0.438998 5.342169 0.081454 -0.033003 -0.020035 4 C -0.020035 -0.033003 0.081454 5.342169 0.438998 -0.105898 5 C -0.032948 -0.086020 -0.033003 0.438998 5.282058 0.439465 6 C 0.080874 -0.032948 -0.020035 -0.105898 0.439465 5.342032 7 H 0.392455 -0.044241 0.003248 0.000121 0.000419 -0.009485 8 H -0.043391 0.407761 -0.043389 0.000471 -0.000299 0.000471 9 H 0.000471 -0.000299 0.000471 -0.043389 0.407761 -0.043391 10 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395246 11 H -0.009485 0.000419 0.000121 0.003248 -0.044241 0.392455 12 H 0.395246 -0.054295 0.000918 0.000331 -0.000079 -0.016247 13 H 0.003248 -0.044218 0.392441 -0.009524 0.000419 0.000121 14 H 0.000921 -0.054301 0.395221 -0.016299 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016299 0.395221 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009524 0.392441 -0.044218 0.003248 7 8 9 10 11 12 1 C 0.392455 -0.043391 0.000471 -0.016247 -0.009485 0.395246 2 C -0.044241 0.407761 -0.000299 -0.000079 0.000419 -0.054295 3 C 0.003248 -0.043389 0.000471 0.000331 0.000121 0.000918 4 C 0.000121 0.000471 -0.043389 0.000918 0.003248 0.000331 5 C 0.000419 -0.000299 0.407761 -0.054295 -0.044241 -0.000079 6 C -0.009485 0.000471 -0.043391 0.395246 0.392455 -0.016247 7 H 0.468331 -0.002363 -0.000007 0.000225 -0.000080 -0.023469 8 H -0.002363 0.469514 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469514 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477295 -0.023469 -0.001573 11 H -0.000080 -0.000007 -0.002363 -0.023469 0.468331 0.000225 12 H -0.023469 0.002368 -0.000006 -0.001573 0.000225 0.477295 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000921 0.000332 0.000121 2 C -0.044218 -0.054301 -0.000075 0.000419 3 C 0.392441 0.395221 -0.016299 -0.009524 4 C -0.009524 -0.016299 0.395221 0.392441 5 C 0.000419 -0.000075 -0.054301 -0.044218 6 C 0.000121 0.000332 0.000921 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468355 -0.023469 0.000227 -0.000081 14 H -0.023469 0.477360 -0.001577 0.000227 15 H 0.000227 -0.001577 0.477360 -0.023469 16 H -0.000081 0.000227 -0.023469 0.468355 Mulliken charges: 1 1 C -0.427161 2 C -0.219640 3 C -0.427221 4 C -0.427221 5 C -0.219640 6 C -0.427161 7 H 0.214940 8 H 0.208835 9 H 0.208835 10 H 0.217648 11 H 0.214940 12 H 0.217648 13 H 0.214942 14 H 0.217658 15 H 0.217658 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010805 3 C 0.005379 4 C 0.005379 5 C -0.010805 6 C 0.005426 APT charges: 1 1 C -0.985667 2 C -0.351039 3 C -0.985843 4 C -0.985843 5 C -0.351039 6 C -0.985667 7 H 0.528577 8 H 0.444215 9 H 0.444215 10 H 0.410599 11 H 0.528577 12 H 0.410599 13 H 0.528661 14 H 0.410498 15 H 0.410498 16 H 0.528661 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046491 2 C 0.093176 3 C -0.046684 4 C -0.046684 5 C 0.093176 6 C -0.046491 Electronic spatial extent (au): = 587.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= -0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7167 ZZ= -44.8221 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7533 YY= 3.1761 ZZ= -5.9294 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4137 YYY= -0.0041 ZZZ= 0.0000 XYY= 1.4215 XXY= -0.0023 XXZ= 0.0000 XZZ= 2.2595 YZZ= 0.0047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1435 YYYY= -307.7271 ZZZZ= -435.2014 XXXY= 0.0041 XXXZ= 0.0000 YYYX= 0.0023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2211 XXZZ= -75.9803 YYZZ= -116.5105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0030 N-N= 2.288312993596D+02 E-N=-9.960087313172D+02 KE= 2.312136177537D+02 Symmetry A' KE= 1.154365844222D+02 Symmetry A" KE= 1.157770333316D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.589 0.015 74.164 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136938 -0.000001440 0.000029167 2 6 0.000125699 0.000075183 0.000177485 3 6 -0.000068367 -0.000072301 -0.000169148 4 6 -0.000068367 -0.000072301 0.000169148 5 6 0.000125699 0.000075183 -0.000177485 6 6 -0.000136938 -0.000001440 -0.000029167 7 1 0.000026308 0.000001290 0.000067418 8 1 0.000019083 -0.000000446 -0.000113425 9 1 0.000019083 -0.000000446 0.000113425 10 1 0.000011784 -0.000010873 0.000020182 11 1 0.000026308 0.000001290 -0.000067418 12 1 0.000011784 -0.000010873 -0.000020182 13 1 0.000016711 0.000004797 0.000061727 14 1 0.000005719 0.000003790 0.000018008 15 1 0.000005719 0.000003790 -0.000018008 16 1 0.000016711 0.000004797 -0.000061727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177485 RMS 0.000074913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082738 RMS 0.000026583 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06575 0.00233 0.00701 0.01217 0.01312 Eigenvalues --- 0.01451 0.01502 0.01766 0.02820 0.03215 Eigenvalues --- 0.03234 0.03248 0.03396 0.03437 0.03782 Eigenvalues --- 0.04900 0.05319 0.06116 0.06192 0.06224 Eigenvalues --- 0.07174 0.07372 0.08190 0.08286 0.11583 Eigenvalues --- 0.14141 0.14597 0.20215 0.33498 0.34704 Eigenvalues --- 0.37432 0.38457 0.38918 0.39605 0.39630 Eigenvalues --- 0.39698 0.39854 0.40169 0.40181 0.43747 Eigenvalues --- 0.48106 0.57615 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D44 1 -0.50113 0.50074 0.14858 -0.14858 0.14853 D34 R10 R5 R1 R13 1 -0.14853 0.14290 0.14290 -0.14274 -0.14274 RFO step: Lambda0=1.991876447D-07 Lambda=-1.24609083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044493 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 7.41D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00005 0.00000 0.00021 0.00021 2.61055 R2 4.04535 0.00008 0.00000 -0.00137 -0.00137 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61065 0.00005 0.00000 -0.00010 -0.00010 2.61055 R6 2.03409 -0.00004 0.00000 -0.00005 -0.00005 2.03404 R7 4.04369 -0.00003 0.00000 0.00029 0.00029 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R10 2.61065 0.00005 0.00000 -0.00010 -0.00010 2.61055 R11 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61034 -0.00005 0.00000 0.00021 0.00021 2.61055 R14 2.03409 -0.00004 0.00000 -0.00005 -0.00005 2.03404 R15 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R17 4.14328 0.00001 0.00000 -0.00053 -0.00053 4.14275 R18 4.14248 -0.00001 0.00000 0.00026 0.00026 4.14275 A1 1.80412 -0.00001 0.00000 0.00030 0.00030 1.80442 A2 2.08824 0.00000 0.00000 -0.00014 -0.00015 2.08810 A3 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07439 A4 1.76306 0.00004 0.00000 0.00100 0.00100 1.76406 A5 1.59492 -0.00002 0.00000 0.00020 0.00020 1.59512 A6 2.00192 -0.00001 0.00000 -0.00027 -0.00027 2.00165 A7 2.12347 0.00008 0.00000 0.00032 0.00032 2.12379 A8 2.05036 -0.00005 0.00000 -0.00047 -0.00047 2.04989 A9 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A12 2.07446 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A13 1.76348 0.00003 0.00000 0.00058 0.00058 1.76406 A14 1.59513 0.00001 0.00000 -0.00001 -0.00001 1.59512 A15 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59513 0.00001 0.00000 -0.00001 -0.00001 1.59512 A18 1.76348 0.00003 0.00000 0.00058 0.00058 1.76406 A19 2.07446 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A20 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A22 2.12347 0.00008 0.00000 0.00032 0.00032 2.12379 A23 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A24 2.05036 -0.00005 0.00000 -0.00047 -0.00047 2.04989 A25 1.80412 -0.00001 0.00000 0.00030 0.00030 1.80442 A26 1.59492 -0.00002 0.00000 0.00020 0.00020 1.59512 A27 1.76306 0.00004 0.00000 0.00100 0.00100 1.76406 A28 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07439 A29 2.08824 0.00000 0.00000 -0.00014 -0.00015 2.08810 A30 2.00192 -0.00001 0.00000 -0.00027 -0.00027 2.00165 A31 1.54667 0.00002 0.00000 -0.00020 -0.00020 1.54647 A32 1.54667 0.00002 0.00000 -0.00020 -0.00020 1.54647 A33 1.54646 -0.00001 0.00000 0.00001 0.00001 1.54647 A34 1.54646 -0.00001 0.00000 0.00001 0.00001 1.54647 D1 1.13056 -0.00003 0.00000 -0.00041 -0.00041 1.13015 D2 -1.63951 0.00001 0.00000 0.00150 0.00150 -1.63800 D3 3.07097 0.00001 0.00000 0.00097 0.00097 3.07194 D4 0.30090 0.00005 0.00000 0.00288 0.00288 0.30379 D5 -0.60029 -0.00001 0.00000 -0.00071 -0.00071 -0.60100 D6 2.91283 0.00004 0.00000 0.00120 0.00120 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00001 0.00000 0.00027 0.00027 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01591 0.00000 0.00000 -0.00011 -0.00011 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00001 0.00000 -0.00027 -0.00027 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00011 0.00011 -2.01580 D16 1.85190 -0.00003 0.00000 0.00039 0.00039 1.85230 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79414 -0.00003 0.00000 -0.00117 -0.00117 -1.79531 D19 -1.13071 0.00003 0.00000 0.00056 0.00056 -1.13015 D20 -3.07183 0.00000 0.00000 -0.00011 -0.00011 -3.07194 D21 0.60047 0.00003 0.00000 0.00052 0.00052 0.60100 D22 1.63936 -0.00002 0.00000 -0.00136 -0.00136 1.63800 D23 -0.30176 -0.00005 0.00000 -0.00203 -0.00203 -0.30379 D24 -2.91264 -0.00001 0.00000 -0.00139 -0.00139 -2.91404 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D27 -2.17057 -0.00001 0.00000 -0.00012 -0.00012 -2.17070 D28 2.17057 0.00001 0.00000 0.00012 0.00012 2.17070 D29 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09677 0.00001 0.00000 0.00008 0.00008 -2.09669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01584 0.00000 0.00000 -0.00004 -0.00004 2.01580 D34 -1.85232 0.00000 0.00000 0.00002 0.00002 -1.85230 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79468 0.00003 0.00000 0.00063 0.00063 1.79531 D37 1.13071 -0.00003 0.00000 -0.00056 -0.00056 1.13015 D38 -1.63936 0.00002 0.00000 0.00136 0.00136 -1.63800 D39 -0.60047 -0.00003 0.00000 -0.00052 -0.00052 -0.60100 D40 2.91264 0.00001 0.00000 0.00139 0.00139 2.91404 D41 3.07183 0.00000 0.00000 0.00011 0.00011 3.07194 D42 0.30176 0.00005 0.00000 0.00203 0.00203 0.30379 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85232 0.00000 0.00000 -0.00002 -0.00002 1.85230 D45 -1.79468 -0.00003 0.00000 -0.00063 -0.00063 -1.79531 D46 -1.13056 0.00003 0.00000 0.00041 0.00041 -1.13015 D47 0.60029 0.00001 0.00000 0.00071 0.00071 0.60100 D48 -3.07097 -0.00001 0.00000 -0.00097 -0.00097 -3.07194 D49 1.63951 -0.00001 0.00000 -0.00150 -0.00150 1.63800 D50 -2.91283 -0.00004 0.00000 -0.00120 -0.00120 -2.91404 D51 -0.30090 -0.00005 0.00000 -0.00288 -0.00288 -0.30379 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85190 0.00003 0.00000 -0.00039 -0.00039 -1.85230 D54 1.79414 0.00003 0.00000 0.00117 0.00117 1.79531 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002429 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-5.234513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178322 1.206400 1.069992 2 6 0 -0.413868 -0.000009 1.389798 3 6 0 0.178408 -1.206377 1.069991 4 6 0 0.178408 -1.206377 -1.069991 5 6 0 -0.413868 -0.000009 -1.389798 6 6 0 0.178322 1.206400 -1.069992 7 1 0 -0.340392 2.123857 1.276254 8 1 0 -1.475539 -0.000047 1.567071 9 1 0 -1.475539 -0.000047 -1.567071 10 1 0 1.249654 1.281060 -1.096124 11 1 0 -0.340392 2.123857 -1.276254 12 1 0 1.249654 1.281060 1.096124 13 1 0 -0.340241 -2.123870 1.276254 14 1 0 1.249745 -1.280960 1.096123 15 1 0 1.249745 -1.280960 -1.096123 16 1 0 -0.340241 -2.123870 -1.276254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802977 1.381445 0.000000 6 C 2.139984 2.802977 3.225061 2.412777 1.381444 7 H 1.073935 2.128168 3.376707 4.106638 3.409405 8 H 2.106623 1.076370 2.106623 3.338393 3.141691 9 H 3.338394 3.141691 3.338393 2.106623 1.076370 10 H 2.417723 3.253959 3.467991 2.708429 2.120067 11 H 2.572093 3.409405 4.106638 3.376707 2.128168 12 H 1.074248 2.120067 2.708429 3.467991 3.253959 13 H 3.376707 2.128168 1.073935 2.572092 3.409405 14 H 2.708429 2.120067 1.074248 2.417722 3.253959 15 H 3.467991 3.253959 2.417722 1.074248 2.120067 16 H 4.106638 3.409405 2.572092 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338394 2.425716 0.000000 9 H 2.106623 3.726127 3.134142 0.000000 10 H 1.074248 2.977706 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726127 2.425716 1.808591 12 H 2.417723 1.808591 3.047901 4.020015 2.192248 13 H 4.106638 4.247727 2.425717 3.726127 4.444040 14 H 3.467991 3.762148 3.047901 4.020014 3.371927 15 H 2.708429 4.444039 4.020014 3.047901 2.562019 16 H 3.376707 4.955652 3.726127 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444039 2.562019 1.808591 0.000000 15 H 3.762148 3.371927 2.977705 2.192247 0.000000 16 H 4.247727 4.444040 2.552508 2.977705 1.808591 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178348 -1.206388 1.069992 2 6 0 0.413885 0.000000 1.389798 3 6 0 -0.178348 1.206388 1.069991 4 6 0 -0.178348 1.206388 -1.069991 5 6 0 0.413885 0.000000 -1.389798 6 6 0 -0.178348 -1.206388 -1.069992 7 1 0 0.340334 -2.123863 1.276254 8 1 0 1.475557 0.000000 1.567071 9 1 0 1.475557 0.000000 -1.567071 10 1 0 -1.249682 -1.281010 -1.096124 11 1 0 0.340334 -2.123863 -1.276254 12 1 0 -1.249682 -1.281010 1.096124 13 1 0 0.340334 2.123864 1.276254 14 1 0 -1.249682 1.281009 1.096123 15 1 0 -1.249682 1.281009 -1.096123 16 1 0 0.340334 2.123864 -1.276254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349396 3.7587345 2.3801746 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317968589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(0K).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802490 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000028 0.000000140 0.000000070 2 6 -0.000000059 0.000000057 -0.000000069 3 6 0.000000058 -0.000000175 -0.000000081 4 6 0.000000058 -0.000000175 0.000000081 5 6 -0.000000059 0.000000057 0.000000069 6 6 -0.000000028 0.000000140 -0.000000070 7 1 0.000000011 0.000000034 -0.000000011 8 1 -0.000000030 -0.000000009 0.000000050 9 1 -0.000000030 -0.000000009 -0.000000050 10 1 0.000000031 -0.000000026 0.000000039 11 1 0.000000011 0.000000034 0.000000011 12 1 0.000000031 -0.000000026 -0.000000039 13 1 0.000000002 -0.000000014 0.000000002 14 1 0.000000016 -0.000000007 0.000000035 15 1 0.000000016 -0.000000007 -0.000000035 16 1 0.000000002 -0.000000014 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000175 RMS 0.000000060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000037 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06574 0.00233 0.00701 0.01217 0.01312 Eigenvalues --- 0.01451 0.01502 0.01766 0.02820 0.03215 Eigenvalues --- 0.03234 0.03248 0.03396 0.03437 0.03782 Eigenvalues --- 0.04900 0.05319 0.06116 0.06192 0.06224 Eigenvalues --- 0.07174 0.07372 0.08190 0.08286 0.11583 Eigenvalues --- 0.14141 0.14597 0.20215 0.33498 0.34704 Eigenvalues --- 0.37432 0.38457 0.38918 0.39605 0.39630 Eigenvalues --- 0.39698 0.39854 0.40169 0.40181 0.43747 Eigenvalues --- 0.48106 0.57615 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D16 1 -0.50118 0.50079 -0.14852 0.14852 -0.14851 D53 R5 R10 R1 R13 1 0.14851 0.14288 0.14288 -0.14273 -0.14273 RFO step: Lambda0=8.483491687D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.54D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R17 4.14275 0.00000 0.00000 0.00000 0.00000 4.14275 R18 4.14275 0.00000 0.00000 0.00000 0.00000 4.14275 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A5 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A31 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 A32 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 A33 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 A34 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 1.85230 0.00000 0.00000 0.00000 0.00000 1.85230 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79531 0.00000 0.00000 0.00000 0.00000 -1.79531 D19 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D20 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D21 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D22 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D23 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D24 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D27 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D28 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D29 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D34 -1.85230 0.00000 0.00000 0.00000 0.00000 -1.85230 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79531 0.00000 0.00000 0.00000 0.00000 1.79531 D37 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D38 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D39 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D40 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D41 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D42 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85230 0.00000 0.00000 0.00000 0.00000 1.85230 D45 -1.79531 0.00000 0.00000 0.00000 0.00000 -1.79531 D46 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D47 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D48 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D49 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D50 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D51 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85230 0.00000 0.00000 0.00000 0.00000 -1.85230 D54 1.79531 0.00000 0.00000 0.00000 0.00000 1.79531 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.255109D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R17 R(10,12) 2.1922 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8536 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0732 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4503 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4503 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3855 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6393 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8535 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0732 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6862 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3939 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0732 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8535 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6862 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4503 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4503 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0732 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8536 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6393 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! A31 A(6,10,12) 88.6061 -DE/DX = 0.0 ! ! A32 A(1,12,10) 88.6061 -DE/DX = 0.0 ! ! A33 A(3,14,15) 88.6061 -DE/DX = 0.0 ! ! A34 A(4,15,14) 88.6061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7527 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8508 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0093 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4058 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4346 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9619 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1314 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3719 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3719 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1314 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4967 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 106.1289 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -102.8635 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.7527 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.0094 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.4346 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 93.8508 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -17.4059 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -166.962 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 120.1314 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.3719 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.3719 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.4967 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -120.1314 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.4967 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -106.1289 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 102.8635 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.7527 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -93.8508 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.4346 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 166.962 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.0094 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 17.4059 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 106.1289 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -102.8635 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.7527 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.4346 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.0093 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -166.9619 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -17.4058 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -106.1289 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 102.8635 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178322 1.206400 1.069992 2 6 0 -0.413868 -0.000009 1.389798 3 6 0 0.178408 -1.206377 1.069991 4 6 0 0.178408 -1.206377 -1.069991 5 6 0 -0.413868 -0.000009 -1.389798 6 6 0 0.178322 1.206400 -1.069992 7 1 0 -0.340392 2.123857 1.276254 8 1 0 -1.475539 -0.000047 1.567071 9 1 0 -1.475539 -0.000047 -1.567071 10 1 0 1.249654 1.281060 -1.096124 11 1 0 -0.340392 2.123857 -1.276254 12 1 0 1.249654 1.281060 1.096124 13 1 0 -0.340241 -2.123870 1.276254 14 1 0 1.249745 -1.280960 1.096123 15 1 0 1.249745 -1.280960 -1.096123 16 1 0 -0.340241 -2.123870 -1.276254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802977 1.381445 0.000000 6 C 2.139984 2.802977 3.225061 2.412777 1.381444 7 H 1.073935 2.128168 3.376707 4.106638 3.409405 8 H 2.106623 1.076370 2.106623 3.338393 3.141691 9 H 3.338394 3.141691 3.338393 2.106623 1.076370 10 H 2.417723 3.253959 3.467991 2.708429 2.120067 11 H 2.572093 3.409405 4.106638 3.376707 2.128168 12 H 1.074248 2.120067 2.708429 3.467991 3.253959 13 H 3.376707 2.128168 1.073935 2.572092 3.409405 14 H 2.708429 2.120067 1.074248 2.417722 3.253959 15 H 3.467991 3.253959 2.417722 1.074248 2.120067 16 H 4.106638 3.409405 2.572092 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338394 2.425716 0.000000 9 H 2.106623 3.726127 3.134142 0.000000 10 H 1.074248 2.977706 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726127 2.425716 1.808591 12 H 2.417723 1.808591 3.047901 4.020015 2.192248 13 H 4.106638 4.247727 2.425717 3.726127 4.444040 14 H 3.467991 3.762148 3.047901 4.020014 3.371927 15 H 2.708429 4.444039 4.020014 3.047901 2.562019 16 H 3.376707 4.955652 3.726127 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444039 2.562019 1.808591 0.000000 15 H 3.762148 3.371927 2.977705 2.192247 0.000000 16 H 4.247727 4.444040 2.552508 2.977705 1.808591 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178348 -1.206388 1.069992 2 6 0 0.413885 0.000000 1.389798 3 6 0 -0.178348 1.206388 1.069991 4 6 0 -0.178348 1.206388 -1.069991 5 6 0 0.413885 0.000000 -1.389798 6 6 0 -0.178348 -1.206388 -1.069992 7 1 0 0.340334 -2.123863 1.276254 8 1 0 1.475557 0.000000 1.567071 9 1 0 1.475557 0.000000 -1.567071 10 1 0 -1.249682 -1.281010 -1.096124 11 1 0 0.340334 -2.123863 -1.276254 12 1 0 -1.249682 -1.281010 1.096124 13 1 0 0.340334 2.123864 1.276254 14 1 0 -1.249682 1.281009 1.096123 15 1 0 -1.249682 1.281009 -1.096123 16 1 0 0.340334 2.123864 -1.276254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349396 3.7587345 2.3801746 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044228 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken charges: 1 1 C -0.427200 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427200 7 H 0.214948 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1432 YY= -35.7149 ZZ= -44.8230 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7505 YY= 3.1788 ZZ= -5.9293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4130 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.4207 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.2483 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1393 YYYY= -307.7763 ZZZZ= -435.1820 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2309 XXZZ= -75.9979 YYZZ= -116.4723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317968589D+02 E-N=-9.960091878544D+02 KE= 2.312135963628D+02 Symmetry A' KE= 1.154367134055D+02 Symmetry A" KE= 1.157768829574D+02 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RHF|3-21G|C6H10|HD1311|11-Feb-2014| 0||# opt=(calcfc,ts) freq hf/3-21g geom=connectivity temperature=0.001 ||Title Card Required||0,1|C,0.1783224691,1.2064001378,1.0699918029|C, -0.4138677216,-0.0000091993,1.3897981893|C,0.1784077799,-1.2063766413, 1.0699913694|C,0.1784077799,-1.2063766413,-1.0699913694|C,-0.413867721 6,-0.0000091993,-1.3897981893|C,0.1783224691,1.2064001378,-1.069991802 9|H,-0.3403921175,2.1238566731,1.2762544463|H,-1.4755394219,-0.0000466 839,1.5670708384|H,-1.4755394219,-0.0000466839,-1.5670708384|H,1.24965 3892,1.2810595637,-1.0961242183|H,-0.3403921175,2.1238566731,-1.276254 4463|H,1.249653892,1.2810595637,1.0961242183|H,-0.3402414261,-2.123870 1051,1.2762541929|H,1.2497445486,-1.2809597468,1.0961233854|H,1.249744 5486,-1.2809597468,-1.0961233854|H,-0.3402414261,-2.1238701051,-1.2762 541929||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028025|RMSD=2.230 e-009|RMSF=6.024e-008|Dipole=0.0623105,0.0000021,0.|Quadrupole=2.04491 38,2.3633397,-4.4082535,-0.0000106,0.,0.|PG=CS [X(C6H10)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 20:26:08 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(0K).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1783224691,1.2064001378,1.0699918029 C,0,-0.4138677216,-0.0000091993,1.3897981893 C,0,0.1784077799,-1.2063766413,1.0699913694 C,0,0.1784077799,-1.2063766413,-1.0699913694 C,0,-0.4138677216,-0.0000091993,-1.3897981893 C,0,0.1783224691,1.2064001378,-1.0699918029 H,0,-0.3403921175,2.1238566731,1.2762544463 H,0,-1.4755394219,-0.0000466839,1.5670708384 H,0,-1.4755394219,-0.0000466839,-1.5670708384 H,0,1.249653892,1.2810595637,-1.0961242183 H,0,-0.3403921175,2.1238566731,-1.2762544463 H,0,1.249653892,1.2810595637,1.0961242183 H,0,-0.3402414261,-2.1238701051,1.2762541929 H,0,1.2497445486,-1.2809597468,1.0961233854 H,0,1.2497445486,-1.2809597468,-1.0961233854 H,0,-0.3402414261,-2.1238701051,-1.2762541929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 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) 1.3814 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) 1.0742 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) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1922 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1922 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3855 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6393 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8536 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0732 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3939 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6842 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3855 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6393 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8535 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0732 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3939 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6862 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3855 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3939 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0732 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8535 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6393 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6862 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6842 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3855 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0732 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8536 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6393 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6862 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6061 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6061 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6061 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6061 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8508 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0093 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4058 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4346 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9619 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1314 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3719 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3719 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1314 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4967 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1289 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.8635 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7527 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0094 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4346 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8508 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.4059 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.962 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1314 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3719 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3719 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4967 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1314 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.4967 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1289 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8635 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7527 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8508 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4346 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.962 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0094 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.4059 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1289 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8635 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7527 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4346 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.0093 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8508 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9619 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.4058 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1289 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.8635 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178322 1.206400 1.069992 2 6 0 -0.413868 -0.000009 1.389798 3 6 0 0.178408 -1.206377 1.069991 4 6 0 0.178408 -1.206377 -1.069991 5 6 0 -0.413868 -0.000009 -1.389798 6 6 0 0.178322 1.206400 -1.069992 7 1 0 -0.340392 2.123857 1.276254 8 1 0 -1.475539 -0.000047 1.567071 9 1 0 -1.475539 -0.000047 -1.567071 10 1 0 1.249654 1.281060 -1.096124 11 1 0 -0.340392 2.123857 -1.276254 12 1 0 1.249654 1.281060 1.096124 13 1 0 -0.340241 -2.123870 1.276254 14 1 0 1.249745 -1.280960 1.096123 15 1 0 1.249745 -1.280960 -1.096123 16 1 0 -0.340241 -2.123870 -1.276254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802977 1.381445 0.000000 6 C 2.139984 2.802977 3.225061 2.412777 1.381444 7 H 1.073935 2.128168 3.376707 4.106638 3.409405 8 H 2.106623 1.076370 2.106623 3.338393 3.141691 9 H 3.338394 3.141691 3.338393 2.106623 1.076370 10 H 2.417723 3.253959 3.467991 2.708429 2.120067 11 H 2.572093 3.409405 4.106638 3.376707 2.128168 12 H 1.074248 2.120067 2.708429 3.467991 3.253959 13 H 3.376707 2.128168 1.073935 2.572092 3.409405 14 H 2.708429 2.120067 1.074248 2.417722 3.253959 15 H 3.467991 3.253959 2.417722 1.074248 2.120067 16 H 4.106638 3.409405 2.572092 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338394 2.425716 0.000000 9 H 2.106623 3.726127 3.134142 0.000000 10 H 1.074248 2.977706 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726127 2.425716 1.808591 12 H 2.417723 1.808591 3.047901 4.020015 2.192248 13 H 4.106638 4.247727 2.425717 3.726127 4.444040 14 H 3.467991 3.762148 3.047901 4.020014 3.371927 15 H 2.708429 4.444039 4.020014 3.047901 2.562019 16 H 3.376707 4.955652 3.726127 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444039 2.562019 1.808591 0.000000 15 H 3.762148 3.371927 2.977705 2.192247 0.000000 16 H 4.247727 4.444040 2.552508 2.977705 1.808591 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178348 -1.206388 1.069992 2 6 0 0.413885 0.000000 1.389798 3 6 0 -0.178348 1.206388 1.069991 4 6 0 -0.178348 1.206388 -1.069991 5 6 0 0.413885 0.000000 -1.389798 6 6 0 -0.178348 -1.206388 -1.069992 7 1 0 0.340334 -2.123863 1.276254 8 1 0 1.475557 0.000000 1.567071 9 1 0 1.475557 0.000000 -1.567071 10 1 0 -1.249682 -1.281010 -1.096124 11 1 0 0.340334 -2.123863 -1.276254 12 1 0 -1.249682 -1.281010 1.096124 13 1 0 0.340334 2.123864 1.276254 14 1 0 -1.249682 1.281009 1.096123 15 1 0 -1.249682 1.281009 -1.096123 16 1 0 0.340334 2.123864 -1.276254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349396 3.7587345 2.3801746 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317968589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(0K).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802490 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.01D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.87D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.19D-13 8.09D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044228 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken charges: 1 1 C -0.427200 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427200 7 H 0.214948 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 APT charges: 1 1 C 0.064397 2 C -0.168905 3 C 0.064397 4 C 0.064397 5 C -0.168905 6 C 0.064397 7 H 0.004926 8 H 0.022892 9 H 0.022892 10 H 0.003683 11 H 0.004926 12 H 0.003683 13 H 0.004926 14 H 0.003683 15 H 0.003683 16 H 0.004926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073007 2 C -0.146013 3 C 0.073007 4 C 0.073007 5 C -0.146013 6 C 0.073007 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1432 YY= -35.7149 ZZ= -44.8230 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7505 YY= 3.1788 ZZ= -5.9293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4130 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.4207 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.2483 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1393 YYYY= -307.7763 ZZZZ= -435.1820 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2309 XXZZ= -75.9979 YYZZ= -116.4723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317968589D+02 E-N=-9.960091878356D+02 KE= 2.312135963603D+02 Symmetry A' KE= 1.154367134075D+02 Symmetry A" KE= 1.157768829527D+02 Exact polarizability: 50.334 0.000 74.237 0.000 0.000 63.747 Approx polarizability: 47.595 0.000 74.157 0.000 0.000 59.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9766 -0.3894 -0.2333 -0.1517 -0.0004 0.0065 Low frequencies --- 0.0230 155.2760 381.9881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3270518 1.1573896 6.2465651 Diagonal vibrational hyperpolarizability: 0.5242847 0.0000902 0.0000000 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 -- -839.9766 155.2760 381.9881 Red. masses -- 8.4533 2.2249 5.3916 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6193 0.0000 0.0608 Raman Activ -- 27.0067 0.1941 42.0851 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.40 0.16 -0.04 0.01 0.00 -0.01 0.29 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 -0.03 0.06 -0.40 -0.16 -0.04 -0.01 0.00 0.01 0.29 4 6 -0.03 0.06 0.40 0.16 0.04 -0.01 0.00 0.01 -0.29 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 0.03 0.06 -0.40 -0.16 0.04 0.01 0.00 -0.01 -0.29 7 1 0.03 -0.01 0.02 0.33 0.04 -0.05 -0.01 -0.02 0.28 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.03 0.00 0.36 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 -0.36 10 1 0.03 0.06 0.27 -0.17 0.22 0.12 0.00 0.00 -0.08 11 1 0.03 -0.01 -0.02 -0.33 -0.04 -0.05 -0.01 -0.02 -0.28 12 1 0.03 0.06 -0.27 0.17 -0.22 0.12 0.00 0.00 0.08 13 1 -0.03 -0.01 -0.02 -0.33 0.04 0.05 -0.01 0.02 0.28 14 1 -0.03 0.06 0.27 -0.17 -0.22 -0.12 0.00 0.00 0.08 15 1 -0.03 0.06 -0.27 0.17 0.22 -0.12 0.00 0.00 -0.08 16 1 -0.03 -0.01 0.02 0.33 -0.04 0.05 -0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2217 441.8594 459.2521 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2188 0.0034 Raman Activ -- 21.0826 18.1778 1.7881 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 3 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 4 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 6 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 7 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 10 1 -0.04 -0.17 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 11 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 12 1 0.04 0.17 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 13 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 14 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 15 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 16 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.7765 494.2070 858.4663 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7657 0.0414 0.1264 Raman Activ -- 0.6452 8.2018 5.1425 Depolar (P) -- 0.7500 0.1990 0.7301 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.02 -0.02 0.09 -0.05 -0.01 0.03 0.00 2 6 0.12 0.00 0.03 0.08 0.00 0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 -0.02 -0.02 -0.09 -0.05 -0.01 -0.03 0.00 4 6 0.03 0.09 -0.02 -0.02 -0.09 0.05 -0.01 -0.03 0.00 5 6 -0.12 0.00 0.03 0.08 0.00 -0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 -0.02 -0.02 0.09 0.05 -0.01 0.03 0.00 7 1 -0.28 -0.04 0.03 -0.25 -0.03 0.01 0.13 0.03 -0.38 8 1 0.10 0.00 0.13 0.04 0.00 0.31 0.07 0.00 -0.23 9 1 -0.10 0.00 0.13 0.04 0.00 -0.31 0.07 0.00 0.23 10 1 0.05 -0.36 -0.09 -0.04 0.32 0.12 0.00 -0.08 -0.21 11 1 0.28 0.04 0.03 -0.25 -0.03 -0.01 0.13 0.03 0.38 12 1 -0.05 0.36 -0.09 -0.04 0.32 -0.12 0.00 -0.08 0.21 13 1 -0.28 0.04 0.03 -0.25 0.03 0.01 0.13 -0.03 -0.38 14 1 -0.05 -0.36 -0.09 -0.04 -0.32 -0.12 0.00 0.08 0.21 15 1 0.05 0.36 -0.09 -0.04 -0.32 0.12 0.00 0.08 -0.21 16 1 0.28 -0.04 0.03 -0.25 0.03 -0.01 0.13 -0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.4352 872.0666 886.0747 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8899 71.8211 7.4147 Raman Activ -- 1.1334 6.2472 0.6269 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 0.03 -0.03 -0.03 0.02 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 3 6 -0.03 0.03 0.04 -0.02 -0.03 -0.03 0.03 0.02 -0.01 4 6 -0.03 0.03 -0.04 0.02 0.03 -0.03 0.03 0.02 0.01 5 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 6 6 0.03 0.03 0.04 0.02 -0.03 -0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 -0.29 0.04 -0.01 -0.38 0.20 0.07 -0.37 8 1 0.00 -0.06 0.00 0.09 0.00 -0.39 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.09 0.00 -0.39 0.00 -0.09 0.00 10 1 0.03 0.12 0.37 0.02 0.02 0.12 -0.02 -0.18 -0.18 11 1 -0.04 -0.06 0.29 -0.04 0.01 -0.38 0.20 0.07 0.37 12 1 0.03 0.12 -0.37 -0.02 -0.02 0.12 -0.02 -0.18 0.18 13 1 0.04 -0.06 0.29 0.04 0.01 -0.38 -0.20 0.07 0.37 14 1 -0.03 0.12 0.37 -0.02 0.02 0.12 0.02 -0.18 -0.18 15 1 -0.03 0.12 -0.37 0.02 -0.02 0.12 0.02 -0.18 0.18 16 1 0.04 -0.06 -0.29 -0.04 -0.01 -0.38 -0.20 0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.2517 1085.2486 1105.8385 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6492 Raman Activ -- 0.7790 3.8296 7.1459 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 0.01 -0.01 0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.11 -0.04 7 1 0.19 0.11 -0.27 -0.14 -0.15 -0.25 0.23 0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 -0.41 10 1 0.04 0.20 0.27 -0.01 -0.26 0.24 0.01 -0.07 0.09 11 1 -0.19 -0.11 -0.27 0.14 0.15 -0.25 0.23 0.20 0.18 12 1 -0.04 -0.20 0.27 0.01 0.26 0.24 0.01 -0.07 -0.09 13 1 -0.19 0.11 0.27 0.14 -0.15 0.25 0.23 -0.20 -0.18 14 1 0.04 -0.20 -0.27 -0.01 0.26 -0.24 0.01 0.07 -0.09 15 1 -0.04 0.20 -0.27 0.01 -0.26 -0.24 0.01 0.07 0.09 16 1 0.19 -0.11 0.27 -0.14 0.15 0.25 0.23 -0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.3068 1131.1397 1160.7075 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4746 0.1531 Raman Activ -- 0.0001 0.1135 19.2997 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.01 0.14 -0.01 0.00 0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.03 3 6 0.03 0.02 0.01 -0.01 -0.14 -0.01 0.00 -0.06 -0.03 4 6 0.03 0.02 -0.01 0.01 0.14 -0.01 0.00 -0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 0.00 -0.03 6 6 -0.03 0.02 0.01 0.01 -0.14 -0.01 0.00 0.06 0.03 7 1 0.15 0.17 0.19 0.27 0.32 0.05 0.10 0.20 0.36 8 1 0.00 -0.26 0.00 -0.07 0.00 0.18 0.00 0.00 -0.13 9 1 0.00 -0.26 0.00 0.07 0.00 0.18 0.00 0.00 0.13 10 1 -0.01 -0.25 0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 11 1 0.15 0.17 -0.19 -0.27 -0.32 0.05 0.10 0.20 -0.36 12 1 -0.01 -0.25 -0.25 0.01 -0.08 0.17 0.01 -0.03 0.24 13 1 -0.15 0.17 -0.19 0.27 -0.32 0.05 0.10 -0.20 0.36 14 1 0.01 -0.25 0.25 0.01 0.08 0.17 0.01 0.03 0.24 15 1 0.01 -0.25 -0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 16 1 -0.15 0.17 0.19 -0.27 0.32 0.05 0.10 -0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5785 1188.2198 1198.1736 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5110 0.0000 0.0000 Raman Activ -- 2.9767 5.4192 6.9397 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.00 -0.01 -0.07 2 6 0.04 0.00 -0.06 0.05 0.00 -0.03 0.00 -0.01 0.00 3 6 -0.03 0.02 0.03 -0.02 0.04 -0.02 0.00 -0.01 0.07 4 6 0.03 -0.02 0.03 -0.02 0.04 0.02 0.00 0.01 0.07 5 6 -0.04 0.00 -0.06 0.05 0.00 0.03 0.00 0.01 0.00 6 6 0.03 0.02 0.03 -0.02 -0.04 0.02 0.00 0.01 -0.07 7 1 0.02 -0.07 -0.35 -0.02 -0.06 -0.03 -0.04 0.05 0.33 8 1 -0.05 0.00 0.46 -0.03 0.00 0.44 0.00 -0.02 0.00 9 1 0.05 0.00 0.46 -0.03 0.00 -0.44 0.00 0.02 0.00 10 1 0.03 0.02 0.09 -0.03 -0.02 -0.38 0.00 -0.02 0.36 11 1 -0.02 0.07 -0.35 -0.02 -0.06 0.03 0.04 -0.05 0.33 12 1 -0.03 -0.02 0.09 -0.03 -0.02 0.38 0.00 0.02 0.36 13 1 0.02 0.07 -0.35 -0.02 0.06 -0.03 0.04 0.05 -0.33 14 1 -0.03 0.02 0.09 -0.03 0.02 0.38 0.00 0.02 -0.36 15 1 0.03 -0.02 0.09 -0.03 0.02 -0.38 0.00 -0.02 -0.36 16 1 -0.02 -0.07 -0.35 -0.02 0.06 0.03 -0.04 -0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4930 1396.5624 1403.1189 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3648 3.5400 2.1048 Raman Activ -- 3.2419 7.0421 2.6145 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 -0.05 -0.05 0.02 0.09 0.02 0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 -0.04 3 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 0.09 -0.02 0.03 4 6 0.00 0.03 0.07 0.05 -0.05 0.02 -0.09 0.02 0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 -0.04 6 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 -0.09 -0.02 0.03 7 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 -0.04 -0.07 -0.15 8 1 0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 -0.04 9 1 -0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 -0.04 10 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 -0.07 -0.41 0.06 11 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 0.04 0.07 -0.15 12 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 0.07 0.41 0.06 13 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 -0.04 0.07 -0.15 14 1 0.01 0.06 -0.45 0.05 -0.20 0.23 0.07 -0.41 0.06 15 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 -0.07 0.41 0.06 16 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 0.04 -0.07 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6737 1423.6114 1583.0294 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4167 Raman Activ -- 9.9355 8.8624 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 2 6 -0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 4 6 0.08 -0.01 -0.01 -0.06 0.04 0.02 -0.03 -0.01 0.02 5 6 -0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 -0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 7 1 -0.06 -0.08 -0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 8 1 -0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 -0.20 0.05 0.19 -0.02 0.03 -0.15 -0.01 11 1 -0.06 -0.08 0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 12 1 0.06 0.39 0.20 -0.05 -0.19 -0.02 0.03 -0.15 0.01 13 1 -0.06 0.08 -0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 14 1 0.06 -0.39 0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 15 1 0.06 -0.39 -0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 16 1 -0.06 0.08 0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 28 29 30 A" A" A' Frequencies -- 1599.7702 1671.4535 1687.0940 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5269 IR Inten -- 0.0000 0.5774 0.0557 Raman Activ -- 9.3342 3.5412 23.4326 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 0.01 0.02 0.07 -0.02 2 6 0.00 0.08 0.00 -0.03 0.00 -0.02 0.00 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 0.01 -0.02 0.07 0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 0.01 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.03 0.00 -0.02 0.00 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 0.01 0.02 0.07 0.02 7 1 -0.30 -0.19 -0.03 -0.33 -0.16 -0.03 -0.27 -0.08 0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.00 0.24 0.00 10 1 -0.04 0.26 0.05 -0.06 0.32 0.04 0.05 -0.34 -0.09 11 1 0.30 0.19 -0.03 0.33 0.16 -0.03 -0.27 -0.08 -0.06 12 1 0.04 -0.26 0.05 0.06 -0.32 0.04 0.05 -0.34 0.09 13 1 0.30 -0.19 0.03 -0.33 0.16 -0.03 0.27 -0.08 -0.06 14 1 -0.04 -0.26 -0.05 0.06 0.32 0.04 -0.05 -0.34 -0.09 15 1 0.04 0.26 -0.05 -0.06 -0.32 0.04 -0.05 -0.34 0.09 16 1 -0.30 0.19 0.03 0.33 -0.16 -0.03 0.27 -0.08 0.06 31 32 33 A' A" A" Frequencies -- 1687.1693 1747.5882 3302.0160 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1370 6.8793 IR Inten -- 8.4667 0.0000 0.3764 Raman Activ -- 10.5311 22.2300 20.5969 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.03 0.12 0.02 0.01 0.02 0.00 2 6 0.03 0.00 0.02 0.00 -0.22 0.00 0.04 0.00 0.01 3 6 -0.04 0.06 -0.01 -0.03 0.12 -0.02 0.01 -0.02 0.00 4 6 -0.04 0.06 0.01 0.03 -0.12 -0.02 -0.01 0.02 0.00 5 6 0.03 0.00 -0.02 0.00 0.22 0.00 -0.04 0.00 0.01 6 6 -0.04 -0.06 0.01 -0.03 -0.12 0.02 -0.01 -0.02 0.00 7 1 0.33 0.16 0.01 -0.20 0.00 0.01 0.13 -0.22 0.05 8 1 0.04 0.00 0.00 0.00 0.38 0.00 -0.53 0.00 -0.09 9 1 0.04 0.00 0.00 0.00 -0.38 0.00 0.53 0.00 -0.09 10 1 -0.06 0.32 0.07 -0.08 0.30 0.01 0.19 0.01 0.00 11 1 0.33 0.16 -0.01 0.20 0.00 0.01 -0.13 0.22 0.05 12 1 -0.06 0.32 -0.07 0.08 -0.30 0.01 -0.19 -0.01 0.00 13 1 0.33 -0.16 0.01 0.20 0.00 -0.01 0.13 0.22 0.05 14 1 -0.06 -0.32 -0.07 -0.08 -0.30 -0.01 -0.19 0.01 0.00 15 1 -0.06 -0.32 0.07 0.08 0.30 -0.01 0.19 -0.01 0.00 16 1 0.33 -0.16 -0.01 -0.20 0.00 -0.01 -0.13 -0.22 0.05 34 35 36 A" A' A" Frequencies -- 3302.8395 3307.3168 3308.9550 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4528 31.1091 Raman Activ -- 26.9747 77.5844 2.1966 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.26 0.05 -0.09 0.15 -0.03 0.10 -0.17 0.03 8 1 0.00 0.00 0.00 0.64 0.00 0.11 0.41 0.00 0.07 9 1 0.00 0.00 0.00 0.64 0.00 -0.11 -0.41 0.00 0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.16 0.26 0.05 -0.09 0.15 0.03 -0.10 0.17 0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.26 -0.05 -0.09 -0.15 -0.03 0.10 0.17 0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.16 0.26 -0.05 -0.09 -0.15 0.03 -0.10 -0.17 0.03 37 38 39 A' A' A" Frequencies -- 3317.4750 3324.6105 3379.7698 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9335 1.1083 0.0000 Raman Activ -- 0.2699 361.9237 23.5090 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 -0.19 0.34 -0.07 8 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.03 0.00 11 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 0.19 -0.34 -0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.03 0.00 13 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 0.19 0.34 0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.03 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.03 0.00 16 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 -0.19 -0.34 0.07 40 41 42 A" A' A' Frequencies -- 3383.8710 3396.8097 3403.6352 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5813 12.5586 40.1076 Raman Activ -- 36.0689 92.0749 97.7708 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.00 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 8 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 ------------------- - Thermochemistry - ------------------- Temperature 0.001 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 -- 397.96367 480.14596 758.23900 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75873 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.0 (Joules/Mol) 95.30233 (Kcal/Mol) Vibrational temperatures: 223.41 549.59 568.64 635.74 660.76 (Kelvin) 661.51 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.46 1670.00 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.39 4750.86 4752.04 4758.49 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.151874 Thermal correction to Enthalpy= 0.151874 Thermal correction to Gibbs Free Energy= 0.151874 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.450929 Sum of electronic and thermal Enthalpies= -231.450929 Sum of electronic and thermal Free Energies= -231.450928 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.302 5.962 -34.594 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -11.100 Vibrational 95.302 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.297584 -21.408479 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.836962D-03 -3.077294 -7.085732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000030 0.000000137 0.000000071 2 6 -0.000000061 0.000000057 -0.000000069 3 6 0.000000056 -0.000000173 -0.000000079 4 6 0.000000056 -0.000000173 0.000000079 5 6 -0.000000061 0.000000057 0.000000069 6 6 -0.000000030 0.000000137 -0.000000071 7 1 0.000000011 0.000000035 -0.000000011 8 1 -0.000000027 -0.000000009 0.000000050 9 1 -0.000000027 -0.000000009 -0.000000050 10 1 0.000000032 -0.000000026 0.000000039 11 1 0.000000011 0.000000035 0.000000011 12 1 0.000000032 -0.000000026 -0.000000039 13 1 0.000000002 -0.000000014 0.000000002 14 1 0.000000017 -0.000000007 0.000000035 15 1 0.000000017 -0.000000007 -0.000000035 16 1 0.000000002 -0.000000014 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000173 RMS 0.000000060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000203 RMS 0.000000036 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 --- -0.06577 0.00232 0.00700 0.01218 0.01312 Eigenvalues --- 0.01452 0.01503 0.01767 0.02820 0.03217 Eigenvalues --- 0.03233 0.03247 0.03397 0.03438 0.03783 Eigenvalues --- 0.04900 0.05319 0.06115 0.06191 0.06222 Eigenvalues --- 0.07175 0.07372 0.08191 0.08282 0.11583 Eigenvalues --- 0.14138 0.14597 0.20211 0.33492 0.34698 Eigenvalues --- 0.37438 0.38461 0.38923 0.39601 0.39629 Eigenvalues --- 0.39697 0.39851 0.40165 0.40177 0.43743 Eigenvalues --- 0.48106 0.57601 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D44 1 -0.50101 0.50101 0.14850 -0.14850 0.14850 D34 R10 R5 R13 R1 1 -0.14850 0.14282 0.14282 -0.14282 -0.14282 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.31D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R17 4.14275 0.00000 0.00000 0.00000 0.00000 4.14275 R18 4.14275 0.00000 0.00000 0.00000 0.00000 4.14275 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A5 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A31 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 A32 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 A33 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 A34 1.54647 0.00000 0.00000 0.00000 0.00000 1.54647 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 1.85230 0.00000 0.00000 0.00000 0.00000 1.85230 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79531 0.00000 0.00000 0.00000 0.00000 -1.79531 D19 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D20 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D21 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D22 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D23 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D24 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D27 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D28 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D29 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D34 -1.85230 0.00000 0.00000 0.00000 0.00000 -1.85230 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79531 0.00000 0.00000 0.00000 0.00000 1.79531 D37 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D38 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D39 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D40 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D41 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D42 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85230 0.00000 0.00000 0.00000 0.00000 1.85230 D45 -1.79531 0.00000 0.00000 0.00000 0.00000 -1.79531 D46 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D47 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D48 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D49 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D50 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D51 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85230 0.00000 0.00000 0.00000 0.00000 -1.85230 D54 1.79531 0.00000 0.00000 0.00000 0.00000 1.79531 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.254175D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R17 R(10,12) 2.1922 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8536 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0732 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4503 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4503 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3855 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6393 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8535 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0732 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6862 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3939 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0732 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8535 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6862 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4503 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4503 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0732 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8536 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6393 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! A31 A(6,10,12) 88.6061 -DE/DX = 0.0 ! ! A32 A(1,12,10) 88.6061 -DE/DX = 0.0 ! ! A33 A(3,14,15) 88.6061 -DE/DX = 0.0 ! ! A34 A(4,15,14) 88.6061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7527 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8508 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0093 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4058 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4346 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9619 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1314 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3719 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3719 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1314 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4967 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 106.1289 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -102.8635 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.7527 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.0094 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.4346 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 93.8508 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -17.4059 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -166.962 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 120.1314 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.3719 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.3719 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.4967 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -120.1314 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.4967 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -106.1289 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 102.8635 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.7527 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -93.8508 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.4346 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 166.962 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.0094 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 17.4059 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 106.1289 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -102.8635 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.7527 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.4346 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.0093 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -166.9619 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -17.4058 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -106.1289 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 102.8635 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RHF|3-21G|C6H10|HD1311|11-Feb-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.1783224691,1.2064001378,1.0699918029|C,-0.4 138677216,-0.0000091993,1.3897981893|C,0.1784077799,-1.2063766413,1.06 99913694|C,0.1784077799,-1.2063766413,-1.0699913694|C,-0.4138677216,-0 .0000091993,-1.3897981893|C,0.1783224691,1.2064001378,-1.0699918029|H, -0.3403921175,2.1238566731,1.2762544463|H,-1.4755394219,-0.0000466839, 1.5670708384|H,-1.4755394219,-0.0000466839,-1.5670708384|H,1.249653892 ,1.2810595637,-1.0961242183|H,-0.3403921175,2.1238566731,-1.2762544463 |H,1.249653892,1.2810595637,1.0961242183|H,-0.3402414261,-2.1238701051 ,1.2762541929|H,1.2497445486,-1.2809597468,1.0961233854|H,1.2497445486 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HARRISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 20:26:14 2014.