Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3728. 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. 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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 09-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIE D(boat)B3LYP(G).chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 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-06 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: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312993596 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540456313 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.59D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 150 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') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17901 -10.17900 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69095 -0.63891 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37387 -0.35300 -0.34419 Alpha occ. eigenvalues -- -0.33470 -0.23453 -0.20690 Alpha virt. eigenvalues -- 0.00101 0.02216 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14520 0.14688 0.17899 0.18958 0.19806 Alpha virt. eigenvalues -- 0.20301 0.23940 0.24203 0.26946 0.33068 Alpha virt. eigenvalues -- 0.36955 0.41456 0.48173 0.50558 0.54225 Alpha virt. eigenvalues -- 0.55700 0.55982 0.57928 0.61240 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64998 0.67851 0.72218 0.74156 Alpha virt. eigenvalues -- 0.78762 0.80554 0.84668 0.86292 0.88315 Alpha virt. eigenvalues -- 0.88550 0.89235 0.90483 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02580 1.13146 Alpha virt. eigenvalues -- 1.15342 1.22135 1.24583 1.29326 1.42470 Alpha virt. eigenvalues -- 1.52129 1.55528 1.56357 1.63393 1.66332 Alpha virt. eigenvalues -- 1.73483 1.77648 1.82353 1.86834 1.91868 Alpha virt. eigenvalues -- 1.97189 2.03259 2.05914 2.07505 2.10042 Alpha virt. eigenvalues -- 2.10201 2.17880 2.19799 2.27052 2.27176 Alpha virt. eigenvalues -- 2.32422 2.33685 2.38876 2.52131 2.53156 Alpha virt. eigenvalues -- 2.59535 2.61004 2.77428 2.82979 2.87308 Alpha virt. eigenvalues -- 2.92587 4.14231 4.27747 4.31858 4.40364 Alpha virt. eigenvalues -- 4.43177 4.54709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576070 -0.041910 -0.025171 -0.029040 0.108586 2 C 0.576070 4.717803 0.575744 -0.029074 -0.050041 -0.029040 3 C -0.041910 0.575744 5.096609 0.109001 -0.029074 -0.025171 4 C -0.025171 -0.029074 0.109001 5.096609 0.575744 -0.041910 5 C -0.029040 -0.050041 -0.029074 0.575744 4.717803 0.576070 6 C 0.108586 -0.029040 -0.025171 -0.041910 0.576070 5.096550 7 H 0.366577 -0.025946 0.005722 0.000257 0.000407 -0.008853 8 H -0.056192 0.380596 -0.056204 0.000436 -0.001400 0.000436 9 H 0.000436 -0.001400 0.000436 -0.056204 0.380596 -0.056192 10 H -0.014658 -0.001680 0.001409 -0.009743 -0.035267 0.372715 11 H -0.008853 0.000407 0.000257 0.005722 -0.025946 0.366577 12 H 0.372715 -0.035267 -0.009743 0.001409 -0.001680 -0.014658 13 H 0.005722 -0.025945 0.366574 -0.008891 0.000408 0.000257 14 H -0.009739 -0.035268 0.372701 -0.014701 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014701 0.372701 -0.035268 -0.009739 16 H 0.000257 0.000408 -0.008891 0.366574 -0.025945 0.005722 7 8 9 10 11 12 1 C 0.366577 -0.056192 0.000436 -0.014658 -0.008853 0.372715 2 C -0.025946 0.380596 -0.001400 -0.001680 0.000407 -0.035267 3 C 0.005722 -0.056204 0.000436 0.001409 0.000257 -0.009743 4 C 0.000257 0.000436 -0.056204 -0.009743 0.005722 0.001409 5 C 0.000407 -0.001400 0.380596 -0.035267 -0.025946 -0.001680 6 C -0.008853 0.000436 -0.056192 0.372715 0.366577 -0.014658 7 H 0.567326 -0.007523 0.000077 0.001112 -0.002165 -0.042045 8 H -0.007523 0.619634 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619634 0.006183 -0.007523 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574818 -0.042045 -0.005133 11 H -0.002165 0.000077 -0.007523 -0.042045 0.567326 0.001112 12 H -0.042045 0.006183 -0.000072 -0.005133 0.001112 0.574818 13 H -0.000240 -0.007515 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006182 0.005326 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007515 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009739 0.001411 0.000257 2 C -0.025945 -0.035268 -0.001679 0.000408 3 C 0.366574 0.372701 -0.014701 -0.008891 4 C -0.008891 -0.014701 0.372701 0.366574 5 C 0.000408 -0.001679 -0.035268 -0.025945 6 C 0.000257 0.001411 -0.009739 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007515 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007515 10 H -0.000011 -0.000226 0.005326 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005326 -0.000226 -0.000011 13 H 0.567333 -0.042032 0.001116 -0.002168 14 H -0.042032 0.574855 -0.005145 0.001116 15 H 0.001116 -0.005145 0.574855 -0.042032 16 H -0.002168 0.001116 -0.042032 0.567333 Mulliken charges: 1 1 C -0.342761 2 C -0.015688 3 C -0.342758 4 C -0.342758 5 C -0.015688 6 C -0.342761 7 H 0.145360 8 H 0.115813 9 H 0.115813 10 H 0.147327 11 H 0.145360 12 H 0.147327 13 H 0.145371 14 H 0.147335 15 H 0.147335 16 H 0.145371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050074 2 C 0.100125 3 C -0.050051 4 C -0.050051 5 C 0.100125 6 C -0.050074 APT charges: 1 1 C -0.860962 2 C -0.425987 3 C -0.861138 4 C -0.861138 5 C -0.425987 6 C -0.860962 7 H 0.495904 8 H 0.400537 9 H 0.400537 10 H 0.377850 11 H 0.495904 12 H 0.377850 13 H 0.496003 14 H 0.377793 15 H 0.377793 16 H 0.496003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012792 2 C -0.025450 3 C 0.012658 4 C 0.012658 5 C -0.025450 6 C 0.012792 Electronic spatial extent (au): = 585.5510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0002 Z= 0.0000 Tot= 0.0563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4705 YY= -35.5382 ZZ= -42.6467 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4146 YY= 2.3469 ZZ= -4.7615 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1670 YYY= -0.0014 ZZZ= 0.0000 XYY= 1.5957 XXY= -0.0016 XXZ= 0.0000 XZZ= 2.1734 YZZ= 0.0040 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7937 YYYY= -311.9384 ZZZZ= -413.3848 XXXY= 0.0032 XXXZ= 0.0000 YYYX= 0.0017 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7144 XXZZ= -75.5216 YYZZ= -115.8938 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0018 N-N= 2.288312993596D+02 E-N=-1.000082835261D+03 KE= 2.325254883402D+02 Symmetry A' KE= 1.161677833516D+02 Symmetry A" KE= 1.163577049886D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.722 0.022 133.417 0.000 0.000 117.731 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 -0.001250010 0.002127300 -0.002415502 2 6 0.002336832 0.000002143 0.009642560 3 6 -0.001218059 -0.002131642 -0.002521951 4 6 -0.001218059 -0.002131642 0.002521951 5 6 0.002336832 0.000002143 -0.009642560 6 6 -0.001250010 0.002127300 0.002415502 7 1 -0.003776570 0.008259928 0.002913348 8 1 -0.010210287 -0.000000251 0.000956983 9 1 -0.010210287 -0.000000251 -0.000956983 10 1 0.008955601 0.001031637 -0.000727255 11 1 -0.003776570 0.008259928 -0.002913348 12 1 0.008955601 0.001031637 0.000727255 13 1 -0.003783438 -0.008253859 0.002906267 14 1 0.008945931 -0.001035256 0.000751904 15 1 0.008945931 -0.001035256 -0.000751904 16 1 -0.003783438 -0.008253859 -0.002906267 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210287 RMS 0.004887237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012893146 RMS 0.003910632 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 --- -0.03076 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01241 0.01538 0.02302 0.02574 Eigenvalues --- 0.02676 0.02730 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05430 Eigenvalues --- 0.05974 0.06115 0.06819 0.07178 0.09799 Eigenvalues --- 0.12174 0.12379 0.17200 0.32742 0.33751 Eigenvalues --- 0.37597 0.37977 0.38535 0.38735 0.38798 Eigenvalues --- 0.38820 0.38844 0.39091 0.40207 0.42253 Eigenvalues --- 0.46037 0.54898 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 -0.51003 0.50943 0.15710 -0.15710 0.15710 D16 D40 D24 D50 D6 1 -0.15710 -0.11668 0.11668 -0.11662 0.11662 RFO step: Lambda0=9.588873267D-08 Lambda=-4.88353628D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02567270 RMS(Int)= 0.00012011 Iteration 2 RMS(Cart)= 0.00009812 RMS(Int)= 0.00004994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004994 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01288 0.00000 0.02256 0.02256 2.63290 R2 4.04535 0.00534 0.00000 0.08603 0.08612 4.13147 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02996 0.00899 0.00000 0.02284 0.02284 2.05280 R5 2.61065 0.01289 0.00000 0.02226 0.02226 2.63291 R6 2.03409 0.01023 0.00000 0.02635 0.02635 2.06044 R7 4.04369 0.00528 0.00000 0.08764 0.08774 4.13143 R8 2.02944 0.00944 0.00000 0.02367 0.02367 2.05311 R9 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R10 2.61065 0.01289 0.00000 0.02226 0.02226 2.63291 R11 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R12 2.02944 0.00944 0.00000 0.02367 0.02367 2.05311 R13 2.61034 0.01288 0.00000 0.02256 0.02256 2.63290 R14 2.03409 0.01023 0.00000 0.02635 0.02635 2.06044 R15 2.02996 0.00899 0.00000 0.02284 0.02284 2.05280 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R17 4.14328 0.00117 0.00000 0.03973 0.03963 4.18291 R18 4.14248 0.00116 0.00000 0.04029 0.04019 4.18267 A1 1.80412 0.00072 0.00000 0.00583 0.00574 1.80987 A2 2.08824 -0.00008 0.00000 0.00008 -0.00003 2.08821 A3 2.07475 0.00007 0.00000 -0.00005 -0.00005 2.07469 A4 1.76306 0.00089 0.00000 0.01567 0.01563 1.77870 A5 1.59492 -0.00113 0.00000 -0.01168 -0.01159 1.58333 A6 2.00192 -0.00029 0.00000 -0.00562 -0.00558 1.99634 A7 2.12347 0.00034 0.00000 0.00726 0.00721 2.13069 A8 2.05036 -0.00034 0.00000 -0.00524 -0.00523 2.04513 A9 2.05034 -0.00034 0.00000 -0.00521 -0.00521 2.04513 A10 1.80442 0.00073 0.00000 0.00554 0.00545 1.80987 A11 2.08821 -0.00008 0.00000 0.00012 0.00002 2.08823 A12 2.07446 0.00007 0.00000 0.00021 0.00021 2.07467 A13 1.76348 0.00088 0.00000 0.01531 0.01528 1.77876 A14 1.59513 -0.00112 0.00000 -0.01194 -0.01186 1.58328 A15 2.00176 -0.00029 0.00000 -0.00547 -0.00543 1.99633 A16 1.80442 0.00073 0.00000 0.00554 0.00545 1.80987 A17 1.59513 -0.00112 0.00000 -0.01194 -0.01186 1.58328 A18 1.76348 0.00088 0.00000 0.01531 0.01528 1.77876 A19 2.07446 0.00007 0.00000 0.00021 0.00021 2.07467 A20 2.08821 -0.00008 0.00000 0.00012 0.00002 2.08823 A21 2.00176 -0.00029 0.00000 -0.00547 -0.00543 1.99633 A22 2.12347 0.00034 0.00000 0.00726 0.00721 2.13069 A23 2.05034 -0.00034 0.00000 -0.00521 -0.00521 2.04513 A24 2.05036 -0.00034 0.00000 -0.00524 -0.00523 2.04513 A25 1.80412 0.00072 0.00000 0.00583 0.00574 1.80987 A26 1.59492 -0.00113 0.00000 -0.01168 -0.01159 1.58333 A27 1.76306 0.00089 0.00000 0.01567 0.01563 1.77870 A28 2.07475 0.00007 0.00000 -0.00005 -0.00005 2.07469 A29 2.08824 -0.00008 0.00000 0.00008 -0.00003 2.08821 A30 2.00192 -0.00029 0.00000 -0.00562 -0.00558 1.99634 A31 1.54667 0.00113 0.00000 0.01168 0.01159 1.55827 A32 1.54667 0.00113 0.00000 0.01168 0.01159 1.55827 A33 1.54646 0.00112 0.00000 0.01194 0.01186 1.55832 A34 1.54646 0.00112 0.00000 0.01194 0.01186 1.55832 D1 1.13056 -0.00171 0.00000 -0.01584 -0.01583 1.11472 D2 -1.63951 -0.00061 0.00000 -0.00497 -0.00495 -1.64446 D3 3.07097 -0.00013 0.00000 0.00780 0.00777 3.07873 D4 0.30090 0.00097 0.00000 0.01867 0.01865 0.31956 D5 -0.60029 -0.00082 0.00000 -0.00543 -0.00546 -0.60575 D6 2.91283 0.00028 0.00000 0.00544 0.00543 2.91826 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00013 0.00000 0.00246 0.00248 -2.09447 D9 2.17032 0.00058 0.00000 0.00900 0.00910 2.17942 D10 -2.17032 -0.00058 0.00000 -0.00900 -0.00910 -2.17942 D11 2.01591 -0.00045 0.00000 -0.00655 -0.00662 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00013 0.00000 -0.00246 -0.00248 2.09447 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00045 0.00000 0.00655 0.00662 -2.00929 D16 1.85190 0.00019 0.00000 -0.00004 -0.00009 1.85182 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79414 -0.00041 0.00000 -0.01107 -0.01111 -1.80525 D19 -1.13071 0.00171 0.00000 0.01600 0.01598 -1.11472 D20 -3.07183 0.00014 0.00000 -0.00703 -0.00700 -3.07883 D21 0.60047 0.00084 0.00000 0.00518 0.00521 0.60568 D22 1.63936 0.00061 0.00000 0.00512 0.00509 1.64445 D23 -0.30176 -0.00097 0.00000 -0.01790 -0.01789 -0.31965 D24 -2.91264 -0.00027 0.00000 -0.00570 -0.00568 -2.91833 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09677 -0.00013 0.00000 -0.00231 -0.00233 2.09444 D27 -2.17057 -0.00057 0.00000 -0.00880 -0.00889 -2.17947 D28 2.17057 0.00057 0.00000 0.00880 0.00889 2.17947 D29 -2.01584 0.00045 0.00000 0.00649 0.00656 -2.00928 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09677 0.00013 0.00000 0.00231 0.00233 -2.09444 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01584 -0.00045 0.00000 -0.00649 -0.00656 2.00928 D34 -1.85232 -0.00021 0.00000 0.00049 0.00053 -1.85179 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79468 0.00040 0.00000 0.01057 0.01061 1.80529 D37 1.13071 -0.00171 0.00000 -0.01600 -0.01598 1.11472 D38 -1.63936 -0.00061 0.00000 -0.00512 -0.00509 -1.64445 D39 -0.60047 -0.00084 0.00000 -0.00518 -0.00521 -0.60568 D40 2.91264 0.00027 0.00000 0.00570 0.00568 2.91833 D41 3.07183 -0.00014 0.00000 0.00703 0.00700 3.07883 D42 0.30176 0.00097 0.00000 0.01790 0.01789 0.31965 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85232 0.00021 0.00000 -0.00049 -0.00053 1.85179 D45 -1.79468 -0.00040 0.00000 -0.01057 -0.01061 -1.80529 D46 -1.13056 0.00171 0.00000 0.01584 0.01583 -1.11472 D47 0.60029 0.00082 0.00000 0.00543 0.00546 0.60575 D48 -3.07097 0.00013 0.00000 -0.00780 -0.00777 -3.07873 D49 1.63951 0.00061 0.00000 0.00497 0.00495 1.64446 D50 -2.91283 -0.00028 0.00000 -0.00544 -0.00543 -2.91826 D51 -0.30090 -0.00097 0.00000 -0.01867 -0.01865 -0.31956 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85190 -0.00019 0.00000 0.00004 0.00009 -1.85182 D54 1.79414 0.00041 0.00000 0.01107 0.01111 1.80525 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 0.012893 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.079345 0.001800 NO RMS Displacement 0.025681 0.001200 NO Predicted change in Energy=-2.520922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176599 1.219059 1.093141 2 6 0 -0.411814 -0.000007 1.423064 3 6 0 0.176667 -1.219044 1.093129 4 6 0 0.176667 -1.219044 -1.093129 5 6 0 -0.411814 -0.000007 -1.423064 6 6 0 0.176599 1.219059 -1.093141 7 1 0 -0.344668 2.145550 1.317391 8 1 0 -1.485950 -0.000036 1.610343 9 1 0 -1.485950 -0.000036 -1.610343 10 1 0 1.259836 1.299351 -1.106751 11 1 0 -0.344668 2.145550 -1.317391 12 1 0 1.259836 1.299351 1.106751 13 1 0 -0.344496 -2.145579 1.317444 14 1 0 1.259914 -1.299240 1.106687 15 1 0 1.259914 -1.299240 -1.106687 16 1 0 -0.344496 -2.145579 -1.317444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.438104 1.393277 0.000000 4 C 3.274771 2.857200 2.186258 0.000000 5 C 2.857208 2.846128 2.857200 1.393277 0.000000 6 C 2.186281 2.857208 3.274771 2.438104 1.393270 7 H 1.086459 2.149207 3.412123 4.171678 3.481095 8 H 2.125502 1.090340 2.125509 3.399859 3.217970 9 H 3.399866 3.217970 3.399859 2.125509 1.090340 10 H 2.453441 3.298895 3.514974 2.741487 2.140747 11 H 2.634534 3.481095 4.171678 3.412123 2.149207 12 H 1.086294 2.140747 2.741487 3.514974 3.298895 13 H 3.412131 2.149225 1.086460 2.634566 3.481148 14 H 2.741457 2.140742 1.086296 2.453374 3.298836 15 H 3.514917 3.298836 2.453374 1.086296 2.140742 16 H 4.171720 3.481148 2.634566 1.086460 2.149225 6 7 8 9 10 6 C 0.000000 7 H 2.634534 0.000000 8 H 3.399866 2.447833 0.000000 9 H 2.125502 3.804957 3.220687 0.000000 10 H 1.086294 3.027698 4.075580 3.079180 0.000000 11 H 1.086459 2.634782 3.804957 2.447833 1.826159 12 H 2.453441 1.826159 3.079180 4.075580 2.213503 13 H 4.171720 4.291129 2.447869 3.805024 4.507565 14 H 3.514917 3.806003 3.079183 4.075531 3.413500 15 H 2.741457 4.507485 4.075531 3.079183 2.598591 16 H 3.412131 5.035488 3.805024 2.447869 3.806023 11 12 13 14 15 11 H 0.000000 12 H 3.027698 0.000000 13 H 5.035488 3.806023 0.000000 14 H 4.507485 2.598591 1.826154 0.000000 15 H 3.806003 3.413500 3.027677 2.213374 0.000000 16 H 4.291129 4.507565 2.634887 3.027677 1.826154 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 -0.176922 -1.219050 1.093141 2 6 0 0.411525 -0.000001 1.423064 3 6 0 -0.176922 1.219053 1.093129 4 6 0 -0.176922 1.219053 -1.093129 5 6 0 0.411525 -0.000001 -1.423064 6 6 0 -0.176922 -1.219050 -1.093141 7 1 0 0.344319 -2.145556 1.317391 8 1 0 1.485661 -0.000002 1.610343 9 1 0 1.485661 -0.000002 -1.610343 10 1 0 -1.260162 -1.299311 -1.106751 11 1 0 0.344319 -2.145556 -1.317391 12 1 0 -1.260162 -1.299311 1.106751 13 1 0 0.344267 2.145573 1.317444 14 1 0 -1.260167 1.299279 1.106687 15 1 0 -1.260167 1.299279 -1.106687 16 1 0 0.344267 2.145573 -1.317444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493343 3.6095657 2.2990910 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7136218146 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543053793 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0101 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 -0.000249871 0.000041144 0.000275831 2 6 0.000449479 -0.000003314 0.000853981 3 6 -0.000246073 -0.000038014 0.000275630 4 6 -0.000246073 -0.000038014 -0.000275630 5 6 0.000449479 -0.000003314 -0.000853981 6 6 -0.000249871 0.000041144 -0.000275831 7 1 -0.000103233 0.000375812 0.000284929 8 1 -0.000526082 -0.000000260 -0.000044559 9 1 -0.000526082 -0.000000260 0.000044559 10 1 0.000391115 0.000053719 -0.000181093 11 1 -0.000103233 0.000375812 -0.000284929 12 1 0.000391115 0.000053719 0.000181093 13 1 -0.000105199 -0.000374867 0.000282553 14 1 0.000389864 -0.000054221 0.000184648 15 1 0.000389864 -0.000054221 -0.000184648 16 1 -0.000105199 -0.000374867 -0.000282553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853981 RMS 0.000311611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874845 RMS 0.000222097 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 --- -0.03076 0.00197 0.00563 0.00815 0.01046 Eigenvalues --- 0.01100 0.01241 0.01539 0.02302 0.02573 Eigenvalues --- 0.02676 0.02736 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05415 Eigenvalues --- 0.05973 0.06091 0.06818 0.06965 0.09799 Eigenvalues --- 0.12174 0.12378 0.17165 0.32741 0.33750 Eigenvalues --- 0.37597 0.37849 0.38532 0.38735 0.38798 Eigenvalues --- 0.38811 0.38820 0.38881 0.40206 0.42248 Eigenvalues --- 0.46034 0.54616 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 0.51182 -0.51137 -0.15639 0.15639 -0.15637 D16 D40 D24 D50 D6 1 0.15637 0.11662 -0.11662 0.11655 -0.11655 RFO step: Lambda0=1.081032659D-11 Lambda=-6.57385496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506396 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00052 0.00000 0.00018 0.00018 2.63308 R2 4.13147 0.00087 0.00000 0.03074 0.03074 4.16221 R3 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R4 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R5 2.63291 0.00052 0.00000 0.00016 0.00016 2.63307 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R7 4.13143 0.00087 0.00000 0.03075 0.03075 4.16218 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R10 2.63291 0.00052 0.00000 0.00016 0.00016 2.63307 R11 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R12 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63290 0.00052 0.00000 0.00018 0.00018 2.63308 R14 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R15 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R16 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R17 4.18291 0.00027 0.00000 0.01942 0.01942 4.20233 R18 4.18267 0.00027 0.00000 0.01961 0.01961 4.20228 A1 1.80987 0.00010 0.00000 -0.00281 -0.00280 1.80706 A2 2.08821 -0.00002 0.00000 0.00115 0.00115 2.08936 A3 2.07469 0.00000 0.00000 0.00089 0.00088 2.07558 A4 1.77870 0.00014 0.00000 0.00071 0.00071 1.77941 A5 1.58333 -0.00015 0.00000 -0.00276 -0.00276 1.58056 A6 1.99634 -0.00002 0.00000 0.00047 0.00047 1.99681 A7 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A8 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A9 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A10 1.80987 0.00010 0.00000 -0.00281 -0.00280 1.80707 A11 2.08823 -0.00003 0.00000 0.00113 0.00113 2.08936 A12 2.07467 0.00000 0.00000 0.00091 0.00090 2.07558 A13 1.77876 0.00014 0.00000 0.00066 0.00066 1.77942 A14 1.58328 -0.00015 0.00000 -0.00272 -0.00272 1.58056 A15 1.99633 -0.00002 0.00000 0.00048 0.00047 1.99681 A16 1.80987 0.00010 0.00000 -0.00281 -0.00280 1.80707 A17 1.58328 -0.00015 0.00000 -0.00272 -0.00272 1.58056 A18 1.77876 0.00014 0.00000 0.00066 0.00066 1.77942 A19 2.07467 0.00000 0.00000 0.00091 0.00090 2.07558 A20 2.08823 -0.00003 0.00000 0.00113 0.00113 2.08936 A21 1.99633 -0.00002 0.00000 0.00048 0.00047 1.99681 A22 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A23 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A24 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A25 1.80987 0.00010 0.00000 -0.00281 -0.00280 1.80706 A26 1.58333 -0.00015 0.00000 -0.00276 -0.00276 1.58056 A27 1.77870 0.00014 0.00000 0.00071 0.00071 1.77941 A28 2.07469 0.00000 0.00000 0.00089 0.00088 2.07558 A29 2.08821 -0.00002 0.00000 0.00115 0.00115 2.08936 A30 1.99634 -0.00002 0.00000 0.00047 0.00047 1.99681 A31 1.55827 0.00015 0.00000 0.00276 0.00276 1.56103 A32 1.55827 0.00015 0.00000 0.00276 0.00276 1.56103 A33 1.55832 0.00015 0.00000 0.00272 0.00272 1.56104 A34 1.55832 0.00015 0.00000 0.00272 0.00272 1.56104 D1 1.11472 -0.00021 0.00000 0.00431 0.00432 1.11904 D2 -1.64446 -0.00008 0.00000 -0.00028 -0.00028 -1.64474 D3 3.07873 0.00002 0.00000 0.00377 0.00377 3.08251 D4 0.31956 0.00015 0.00000 -0.00082 -0.00082 0.31873 D5 -0.60575 -0.00009 0.00000 0.00897 0.00897 -0.59677 D6 2.91826 0.00005 0.00000 0.00438 0.00438 2.92264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09447 0.00003 0.00000 0.00030 0.00030 -2.09418 D9 2.17942 0.00007 0.00000 0.00040 0.00040 2.17982 D10 -2.17942 -0.00007 0.00000 -0.00040 -0.00040 -2.17982 D11 2.00929 -0.00005 0.00000 -0.00010 -0.00010 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09447 -0.00003 0.00000 -0.00030 -0.00030 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00005 0.00000 0.00010 0.00010 -2.00919 D16 1.85182 0.00002 0.00000 -0.00468 -0.00468 1.84714 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80525 -0.00008 0.00000 0.00045 0.00045 -1.80480 D19 -1.11472 0.00021 0.00000 -0.00431 -0.00432 -1.11904 D20 -3.07883 -0.00002 0.00000 -0.00370 -0.00370 -3.08252 D21 0.60568 0.00009 0.00000 -0.00892 -0.00892 0.59677 D22 1.64445 0.00008 0.00000 0.00028 0.00028 1.64473 D23 -0.31965 -0.00015 0.00000 0.00090 0.00090 -0.31875 D24 -2.91833 -0.00004 0.00000 -0.00432 -0.00432 -2.92265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09444 -0.00003 0.00000 -0.00027 -0.00027 2.09417 D27 -2.17947 -0.00007 0.00000 -0.00036 -0.00035 -2.17982 D28 2.17947 0.00007 0.00000 0.00036 0.00035 2.17982 D29 -2.00928 0.00005 0.00000 0.00009 0.00009 -2.00919 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09444 0.00003 0.00000 0.00027 0.00027 -2.09417 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00928 -0.00005 0.00000 -0.00009 -0.00009 2.00919 D34 -1.85179 -0.00003 0.00000 0.00466 0.00466 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80529 0.00008 0.00000 -0.00049 -0.00049 1.80481 D37 1.11472 -0.00021 0.00000 0.00431 0.00432 1.11904 D38 -1.64445 -0.00008 0.00000 -0.00028 -0.00028 -1.64473 D39 -0.60568 -0.00009 0.00000 0.00892 0.00892 -0.59677 D40 2.91833 0.00004 0.00000 0.00432 0.00432 2.92265 D41 3.07883 0.00002 0.00000 0.00370 0.00370 3.08252 D42 0.31965 0.00015 0.00000 -0.00090 -0.00090 0.31875 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85179 0.00003 0.00000 -0.00466 -0.00466 1.84714 D45 -1.80529 -0.00008 0.00000 0.00049 0.00049 -1.80481 D46 -1.11472 0.00021 0.00000 -0.00431 -0.00432 -1.11904 D47 0.60575 0.00009 0.00000 -0.00897 -0.00897 0.59677 D48 -3.07873 -0.00002 0.00000 -0.00377 -0.00377 -3.08251 D49 1.64446 0.00008 0.00000 0.00028 0.00028 1.64474 D50 -2.91826 -0.00005 0.00000 -0.00438 -0.00438 -2.92264 D51 -0.31956 -0.00015 0.00000 0.00082 0.00082 -0.31873 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85182 -0.00002 0.00000 0.00468 0.00468 -1.84714 D54 1.80525 0.00008 0.00000 -0.00045 -0.00045 1.80480 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 0.000875 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.017023 0.001800 NO RMS Displacement 0.005066 0.001200 NO Predicted change in Energy=-3.298162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176614 1.220113 1.101274 2 6 0 -0.411933 -0.000010 1.427424 3 6 0 0.176697 -1.220090 1.101266 4 6 0 0.176697 -1.220090 -1.101266 5 6 0 -0.411933 -0.000010 -1.427424 6 6 0 0.176614 1.220113 -1.101274 7 1 0 -0.344711 2.147028 1.326399 8 1 0 -1.487070 -0.000048 1.613674 9 1 0 -1.487070 -0.000048 -1.613674 10 1 0 1.260478 1.300399 -1.111889 11 1 0 -0.344711 2.147028 -1.326399 12 1 0 1.260478 1.300399 1.111889 13 1 0 -0.344556 -2.147042 1.326402 14 1 0 1.260568 -1.300298 1.111875 15 1 0 1.260568 -1.300298 -1.111875 16 1 0 -0.344556 -2.147042 -1.326402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.440203 1.393363 0.000000 4 C 3.287214 2.868686 2.202533 0.000000 5 C 2.868693 2.854848 2.868686 1.393363 0.000000 6 C 2.202548 2.868693 3.287214 2.440203 1.393363 7 H 1.087028 2.150464 3.414679 4.183648 3.492540 8 H 2.125838 1.091150 2.125838 3.409916 3.225554 9 H 3.409923 3.225554 3.409916 2.125838 1.091150 10 H 2.465624 3.306983 3.524983 2.743640 2.141865 11 H 2.650386 3.492540 4.183648 3.414679 2.150464 12 H 1.086886 2.141865 2.743640 3.524983 3.306983 13 H 3.414679 2.150463 1.087028 2.650380 3.492541 14 H 2.743636 2.141863 1.086886 2.465604 3.306970 15 H 3.524976 3.306970 2.465604 1.086886 2.141863 16 H 4.183654 3.492541 2.650380 1.087028 2.150463 6 7 8 9 10 6 C 0.000000 7 H 2.650386 0.000000 8 H 3.409923 2.448968 0.000000 9 H 2.125838 3.815619 3.227347 0.000000 10 H 1.086886 3.039517 4.082754 3.080904 0.000000 11 H 1.087028 2.652799 3.815619 2.448968 1.827410 12 H 2.465624 1.827410 3.080904 4.082754 2.223779 13 H 4.183654 4.294069 2.448969 3.815621 4.517327 14 H 3.524976 3.808804 3.080903 4.082742 3.421805 15 H 2.743636 4.517317 4.082742 3.080903 2.600696 16 H 3.414679 5.047414 3.815621 2.448969 3.808805 11 12 13 14 15 11 H 0.000000 12 H 3.039517 0.000000 13 H 5.047414 3.808805 0.000000 14 H 4.517317 2.600696 1.827408 0.000000 15 H 3.808804 3.421805 3.039505 2.223750 0.000000 16 H 4.294069 4.517327 2.652803 3.039505 1.827408 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 0.370742 -1.175804 1.101274 2 6 0 0.370742 0.178850 1.427424 3 6 0 -0.689510 1.022026 1.101266 4 6 0 -0.689510 1.022026 -1.101266 5 6 0 0.370742 0.178850 -1.427424 6 6 0 0.370742 -1.175804 -1.101274 7 1 0 1.243003 -1.784170 1.326399 8 1 0 1.339091 0.645991 1.613674 9 1 0 1.339091 0.645991 -1.613674 10 1 0 -0.570603 -1.719015 -1.111889 11 1 0 1.243003 -1.784170 -1.326399 12 1 0 -0.570603 -1.719015 1.111889 13 1 0 -0.622748 2.083388 1.326402 14 1 0 -1.700589 0.623368 1.111875 15 1 0 -1.700589 0.623368 -1.111875 16 1 0 -0.622748 2.083388 -1.326402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424688 3.5754769 2.2837343 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2402978338 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974853 0.000000 0.000000 -0.222849 Ang= -25.75 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078520 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0102 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 0.000022347 0.000009826 -0.000061148 2 6 -0.000054789 -0.000030727 0.000263591 3 6 0.000007791 -0.000008352 0.000080903 4 6 0.000007791 -0.000008352 -0.000080903 5 6 -0.000054789 -0.000030727 -0.000263591 6 6 0.000022347 0.000009826 0.000061148 7 1 0.000022733 -0.000017711 0.000029771 8 1 0.000011873 0.000017629 -0.000052759 9 1 0.000011873 0.000017629 0.000052759 10 1 -0.000011333 0.000001285 -0.000042811 11 1 0.000022733 -0.000017711 -0.000029771 12 1 -0.000011333 0.000001285 0.000042811 13 1 0.000014800 0.000021220 0.000023459 14 1 -0.000013422 0.000006830 -0.000007096 15 1 -0.000013422 0.000006830 0.000007096 16 1 0.000014800 0.000021220 -0.000023459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263591 RMS 0.000062199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165550 RMS 0.000031049 Search for a saddle point. Step number 3 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 3 ITU= 0 0 0 Eigenvalues --- -0.03089 0.00197 0.00563 0.00854 0.01032 Eigenvalues --- 0.01103 0.01241 0.01534 0.02302 0.02573 Eigenvalues --- 0.02676 0.02724 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05370 Eigenvalues --- 0.05973 0.06069 0.06739 0.06818 0.09798 Eigenvalues --- 0.12173 0.12378 0.17026 0.32740 0.33750 Eigenvalues --- 0.37596 0.37856 0.38530 0.38735 0.38798 Eigenvalues --- 0.38815 0.38820 0.38888 0.40206 0.42248 Eigenvalues --- 0.46033 0.54616 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D53 1 0.52445 -0.49803 0.15842 -0.15842 -0.15477 D16 D24 D40 D21 D39 1 0.15477 -0.11922 0.11922 -0.11897 0.11897 RFO step: Lambda0=1.579377748D-07 Lambda=-1.34785444D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067241 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 0.00003 0.00000 -0.00014 -0.00014 2.63293 R2 4.16221 0.00010 0.00000 0.00469 0.00469 4.16690 R3 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R4 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R6 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R7 4.16218 0.00017 0.00000 0.00199 0.00199 4.16418 R8 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R9 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R10 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R11 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R12 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R13 2.63308 0.00003 0.00000 -0.00014 -0.00014 2.63293 R14 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R15 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R17 4.20233 0.00003 0.00000 0.00333 0.00333 4.20566 R18 4.20228 0.00003 0.00000 0.00104 0.00104 4.20332 A1 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A2 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A3 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A4 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 A5 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A6 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A7 2.13357 -0.00010 0.00000 -0.00038 -0.00038 2.13319 A8 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A9 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A10 1.80707 0.00004 0.00000 0.00026 0.00026 1.80733 A11 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A12 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A13 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A14 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A15 1.99681 0.00001 0.00000 0.00001 0.00001 1.99682 A16 1.80707 0.00004 0.00000 0.00026 0.00026 1.80733 A17 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A18 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A19 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A20 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A21 1.99681 0.00001 0.00000 0.00001 0.00001 1.99682 A22 2.13357 -0.00010 0.00000 -0.00038 -0.00038 2.13319 A23 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A24 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A25 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A26 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A27 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 A28 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A29 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A30 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A31 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 A32 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 A33 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A34 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 D1 1.11904 -0.00003 0.00000 0.00006 0.00005 1.11909 D2 -1.64474 0.00000 0.00000 0.00063 0.00063 -1.64411 D3 3.08251 0.00001 0.00000 -0.00001 -0.00001 3.08249 D4 0.31873 0.00004 0.00000 0.00056 0.00056 0.31929 D5 -0.59677 -0.00003 0.00000 0.00055 0.00055 -0.59622 D6 2.92264 0.00000 0.00000 0.00112 0.00112 2.92376 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00003 0.00003 -2.09415 D9 2.17982 0.00001 0.00000 0.00007 0.00007 2.17989 D10 -2.17982 -0.00001 0.00000 -0.00007 -0.00007 -2.17989 D11 2.00919 0.00000 0.00000 -0.00005 -0.00005 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00003 -0.00003 2.09415 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00000 0.00000 0.00005 0.00005 -2.00915 D16 1.84714 0.00004 0.00000 -0.00044 -0.00044 1.84670 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80480 0.00000 0.00000 0.00013 0.00013 -1.80467 D19 -1.11904 0.00004 0.00000 -0.00030 -0.00030 -1.11934 D20 -3.08252 0.00000 0.00000 -0.00085 -0.00085 -3.08337 D21 0.59677 0.00001 0.00000 -0.00050 -0.00050 0.59626 D22 1.64473 0.00000 0.00000 -0.00091 -0.00091 1.64382 D23 -0.31875 -0.00004 0.00000 -0.00146 -0.00146 -0.32021 D24 -2.92265 -0.00002 0.00000 -0.00111 -0.00111 -2.92376 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09417 -0.00001 0.00000 -0.00029 -0.00029 2.09388 D27 -2.17982 -0.00001 0.00000 -0.00030 -0.00030 -2.18013 D28 2.17982 0.00001 0.00000 0.00030 0.00030 2.18013 D29 -2.00919 0.00000 0.00000 0.00001 0.00001 -2.00918 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09417 0.00001 0.00000 0.00029 0.00029 -2.09388 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00919 0.00000 0.00000 -0.00001 -0.00001 2.00918 D34 -1.84714 -0.00002 0.00000 -0.00013 -0.00013 -1.84727 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80481 0.00000 0.00000 0.00018 0.00018 1.80499 D37 1.11904 -0.00004 0.00000 0.00030 0.00030 1.11934 D38 -1.64473 0.00000 0.00000 0.00091 0.00091 -1.64382 D39 -0.59677 -0.00001 0.00000 0.00050 0.00050 -0.59626 D40 2.92265 0.00002 0.00000 0.00111 0.00111 2.92376 D41 3.08252 0.00000 0.00000 0.00085 0.00085 3.08337 D42 0.31875 0.00004 0.00000 0.00146 0.00146 0.32021 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00002 0.00000 0.00013 0.00013 1.84727 D45 -1.80481 0.00000 0.00000 -0.00018 -0.00018 -1.80499 D46 -1.11904 0.00003 0.00000 -0.00006 -0.00005 -1.11909 D47 0.59677 0.00003 0.00000 -0.00055 -0.00055 0.59622 D48 -3.08251 -0.00001 0.00000 0.00001 0.00001 -3.08249 D49 1.64474 0.00000 0.00000 -0.00063 -0.00063 1.64411 D50 -2.92264 0.00000 0.00000 -0.00112 -0.00112 -2.92376 D51 -0.31873 -0.00004 0.00000 -0.00056 -0.00056 -0.31929 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84714 -0.00004 0.00000 0.00044 0.00044 -1.84670 D54 1.80480 0.00000 0.00000 -0.00013 -0.00013 1.80467 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 0.000166 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-5.949581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176625 1.219963 1.102515 2 6 0 -0.412220 -0.000016 1.428341 3 6 0 0.176633 -1.220039 1.101794 4 6 0 0.176633 -1.220039 -1.101794 5 6 0 -0.412220 -0.000016 -1.428341 6 6 0 0.176625 1.219963 -1.102515 7 1 0 -0.344393 2.147021 1.327656 8 1 0 -1.487451 0.000086 1.613886 9 1 0 -1.487451 0.000086 -1.613886 10 1 0 1.260503 1.299953 -1.112770 11 1 0 -0.344393 2.147021 -1.327656 12 1 0 1.260503 1.299953 1.112770 13 1 0 -0.344143 -2.147165 1.327201 14 1 0 1.260534 -1.299748 1.112151 15 1 0 1.260534 -1.299748 -1.112151 16 1 0 -0.344143 -2.147165 -1.327201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440002 1.393498 0.000000 4 C 3.288250 2.869980 2.203588 0.000000 5 C 2.870596 2.856681 2.869980 1.393498 0.000000 6 C 2.205031 2.870596 3.288250 2.440002 1.393288 7 H 1.087008 2.150467 3.414612 4.184589 3.494265 8 H 2.125735 1.091122 2.126057 3.410689 3.226649 9 H 3.411171 3.226649 3.410689 2.126057 1.091122 10 H 2.467525 3.308348 3.525539 2.743220 2.141847 11 H 2.652664 3.494265 4.184589 3.414612 2.150467 12 H 1.086874 2.141847 2.743220 3.525539 3.308348 13 H 3.414561 2.150607 1.087004 2.651562 3.493979 14 H 2.742971 2.141818 1.086877 2.466323 3.307795 15 H 3.525414 3.307795 2.466323 1.086877 2.141818 16 H 4.184766 3.493979 2.651562 1.087004 2.150607 6 7 8 9 10 6 C 0.000000 7 H 2.652664 0.000000 8 H 3.411171 2.449049 0.000000 9 H 2.125735 3.816881 3.227772 0.000000 10 H 1.086874 3.041199 4.083572 3.080912 0.000000 11 H 1.087008 2.655311 3.816881 2.449049 1.827400 12 H 2.467525 1.827400 3.080912 4.083572 2.225540 13 H 4.184766 4.294186 2.449495 3.816782 4.517849 14 H 3.525414 3.808208 3.081026 4.083169 3.421800 15 H 2.742971 4.517595 4.083169 3.081026 2.599701 16 H 3.414561 5.048593 3.816782 2.449495 3.808344 11 12 13 14 15 11 H 0.000000 12 H 3.041199 0.000000 13 H 5.048593 3.808344 0.000000 14 H 4.517595 2.599701 1.827388 0.000000 15 H 3.808208 3.421800 3.040319 2.224303 0.000000 16 H 4.294186 4.517849 2.654401 3.040319 1.827388 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 -0.177008 -1.219980 1.102515 2 6 0 0.411841 -0.000003 1.428341 3 6 0 -0.177008 1.220022 1.101794 4 6 0 -0.177008 1.220022 -1.101794 5 6 0 0.411841 -0.000003 -1.428341 6 6 0 -0.177008 -1.219980 -1.102515 7 1 0 0.344007 -2.147040 1.327656 8 1 0 1.487072 -0.000108 1.613886 9 1 0 1.487072 -0.000108 -1.613886 10 1 0 -1.260886 -1.299967 -1.112770 11 1 0 0.344007 -2.147040 -1.327656 12 1 0 -1.260886 -1.299967 1.112770 13 1 0 0.343770 2.147146 1.327201 14 1 0 -1.260909 1.299734 1.112151 15 1 0 -1.260909 1.299734 -1.112151 16 1 0 0.343770 2.147146 -1.327201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428467 3.5709227 2.2821056 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1921625388 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974854 0.000000 0.000000 0.222843 Ang= 25.75 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092596 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0102 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 -0.000026835 -0.000025642 0.000169977 2 6 0.000060515 0.000038198 -0.000138357 3 6 -0.000014609 0.000020670 0.000018164 4 6 -0.000014609 0.000020670 -0.000018164 5 6 0.000060515 0.000038198 0.000138357 6 6 -0.000026835 -0.000025642 -0.000169977 7 1 -0.000001272 -0.000009382 0.000001600 8 1 0.000008048 -0.000016376 0.000047602 9 1 0.000008048 -0.000016376 -0.000047602 10 1 -0.000010383 -0.000004192 0.000013279 11 1 -0.000001272 -0.000009382 -0.000001600 12 1 -0.000010383 -0.000004192 -0.000013279 13 1 -0.000002230 0.000006551 0.000004213 14 1 -0.000013232 -0.000009828 0.000037934 15 1 -0.000013232 -0.000009828 -0.000037934 16 1 -0.000002230 0.000006551 -0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169977 RMS 0.000050114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081140 RMS 0.000018101 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03869 -0.00102 0.00197 0.00563 0.01060 Eigenvalues --- 0.01169 0.01241 0.02151 0.02302 0.02573 Eigenvalues --- 0.02644 0.02726 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05278 0.05334 Eigenvalues --- 0.05895 0.05978 0.06690 0.06818 0.09798 Eigenvalues --- 0.12192 0.12378 0.17461 0.32740 0.33749 Eigenvalues --- 0.37596 0.37842 0.38530 0.38735 0.38792 Eigenvalues --- 0.38798 0.38820 0.38872 0.40205 0.42247 Eigenvalues --- 0.46033 0.54527 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.62049 0.37767 -0.17598 -0.17358 0.17358 D5 D47 D44 D34 D6 1 -0.14610 0.14610 -0.12958 0.12958 -0.12393 RFO step: Lambda0=2.373996353D-07 Lambda=-1.02208140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.02347535 RMS(Int)= 0.00116042 Iteration 2 RMS(Cart)= 0.00141255 RMS(Int)= 0.00030725 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00030725 ClnCor: largest displacement from symmetrization is 8.02D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00006 0.00000 -0.00187 -0.00186 2.63108 R2 4.16690 0.00008 0.00000 0.12619 0.12637 4.29328 R3 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 R4 2.05389 -0.00001 0.00000 -0.00096 -0.00096 2.05294 R5 2.63333 -0.00004 0.00000 -0.01654 -0.01655 2.61678 R6 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R7 4.16418 0.00001 0.00000 0.21134 0.21101 4.37519 R8 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R9 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R10 2.63333 -0.00004 0.00000 -0.01654 -0.01655 2.61678 R11 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R12 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R13 2.63293 -0.00006 0.00000 -0.00187 -0.00186 2.63108 R14 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R15 2.05389 -0.00001 0.00000 -0.00096 -0.00096 2.05294 R16 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 R17 4.20566 0.00002 0.00000 0.09527 0.09516 4.30083 R18 4.20332 0.00002 0.00000 0.10477 0.10502 4.30834 A1 1.80684 -0.00002 0.00000 -0.01903 -0.01871 1.78813 A2 2.08951 0.00000 0.00000 0.00363 0.00335 2.09285 A3 2.07567 0.00001 0.00000 0.00483 0.00455 2.08023 A4 1.77943 0.00001 0.00000 -0.00427 -0.00430 1.77513 A5 1.58023 -0.00001 0.00000 -0.00752 -0.00760 1.57263 A6 1.99684 0.00000 0.00000 0.00794 0.00785 2.00469 A7 2.13319 0.00005 0.00000 0.02254 0.02206 2.15525 A8 2.04447 -0.00001 0.00000 0.00133 0.00070 2.04517 A9 2.04468 -0.00003 0.00000 -0.00316 -0.00391 2.04077 A10 1.80733 -0.00001 0.00000 -0.03432 -0.03400 1.77333 A11 2.08943 -0.00001 0.00000 0.00944 0.00854 2.09797 A12 2.07532 0.00001 0.00000 0.01554 0.01442 2.08974 A13 1.77968 0.00001 0.00000 -0.00773 -0.00771 1.77197 A14 1.58033 0.00000 0.00000 -0.02594 -0.02581 1.55451 A15 1.99682 0.00000 0.00000 0.01064 0.00998 2.00680 A16 1.80733 -0.00001 0.00000 -0.03432 -0.03400 1.77333 A17 1.58033 0.00000 0.00000 -0.02594 -0.02581 1.55451 A18 1.77968 0.00001 0.00000 -0.00773 -0.00771 1.77197 A19 2.07532 0.00001 0.00000 0.01554 0.01442 2.08974 A20 2.08943 -0.00001 0.00000 0.00944 0.00854 2.09797 A21 1.99682 0.00000 0.00000 0.01064 0.00998 2.00680 A22 2.13319 0.00005 0.00000 0.02254 0.02206 2.15525 A23 2.04468 -0.00003 0.00000 -0.00316 -0.00391 2.04077 A24 2.04447 -0.00001 0.00000 0.00133 0.00070 2.04517 A25 1.80684 -0.00002 0.00000 -0.01903 -0.01871 1.78813 A26 1.58023 -0.00001 0.00000 -0.00752 -0.00760 1.57263 A27 1.77943 0.00001 0.00000 -0.00427 -0.00430 1.77513 A28 2.07567 0.00001 0.00000 0.00483 0.00455 2.08023 A29 2.08951 0.00000 0.00000 0.00363 0.00335 2.09285 A30 1.99684 0.00000 0.00000 0.00794 0.00785 2.00469 A31 1.56136 0.00001 0.00000 0.00752 0.00760 1.56896 A32 1.56136 0.00001 0.00000 0.00752 0.00760 1.56896 A33 1.56127 0.00000 0.00000 0.02594 0.02581 1.58708 A34 1.56127 0.00000 0.00000 0.02594 0.02581 1.58708 D1 1.11909 -0.00001 0.00000 0.04772 0.04772 1.16681 D2 -1.64411 -0.00002 0.00000 -0.01318 -0.01338 -1.65749 D3 3.08249 0.00000 0.00000 0.03052 0.03066 3.11315 D4 0.31929 -0.00002 0.00000 -0.03038 -0.03044 0.28884 D5 -0.59622 0.00002 0.00000 0.06639 0.06639 -0.52983 D6 2.92376 0.00000 0.00000 0.00548 0.00529 2.92906 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09415 0.00000 0.00000 -0.00004 -0.00006 -2.09421 D9 2.17989 0.00000 0.00000 -0.00594 -0.00588 2.17400 D10 -2.17989 0.00000 0.00000 0.00594 0.00588 -2.17400 D11 2.00915 0.00000 0.00000 0.00590 0.00583 2.01498 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09415 0.00000 0.00000 0.00004 0.00006 2.09421 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00590 -0.00583 -2.01498 D16 1.84670 -0.00003 0.00000 -0.02551 -0.02527 1.82143 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80467 -0.00001 0.00000 0.00730 0.00745 -1.79722 D19 -1.11934 0.00000 0.00000 -0.04013 -0.04017 -1.15951 D20 -3.08337 0.00000 0.00000 -0.01050 -0.01046 -3.09383 D21 0.59626 0.00000 0.00000 -0.08625 -0.08668 0.50959 D22 1.64382 0.00002 0.00000 0.02170 0.02171 1.66553 D23 -0.32021 0.00002 0.00000 0.05133 0.05142 -0.26879 D24 -2.92376 0.00002 0.00000 -0.02442 -0.02480 -2.94856 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09388 0.00001 0.00000 0.00365 0.00402 2.09790 D27 -2.18013 0.00000 0.00000 0.00755 0.00763 -2.17249 D28 2.18013 0.00000 0.00000 -0.00755 -0.00763 2.17249 D29 -2.00918 0.00000 0.00000 -0.00390 -0.00361 -2.01279 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09388 -0.00001 0.00000 -0.00365 -0.00402 -2.09790 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00918 0.00000 0.00000 0.00390 0.00361 2.01279 D34 -1.84727 0.00000 0.00000 0.05199 0.05222 -1.79505 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80499 0.00001 0.00000 -0.01944 -0.01967 1.78532 D37 1.11934 0.00000 0.00000 0.04013 0.04017 1.15951 D38 -1.64382 -0.00002 0.00000 -0.02170 -0.02171 -1.66553 D39 -0.59626 0.00000 0.00000 0.08625 0.08668 -0.50959 D40 2.92376 -0.00002 0.00000 0.02442 0.02480 2.94856 D41 3.08337 0.00000 0.00000 0.01050 0.01046 3.09383 D42 0.32021 -0.00002 0.00000 -0.05133 -0.05142 0.26879 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84727 0.00000 0.00000 -0.05199 -0.05222 1.79505 D45 -1.80499 -0.00001 0.00000 0.01944 0.01967 -1.78532 D46 -1.11909 0.00001 0.00000 -0.04772 -0.04772 -1.16681 D47 0.59622 -0.00002 0.00000 -0.06639 -0.06639 0.52983 D48 -3.08249 0.00000 0.00000 -0.03052 -0.03066 -3.11315 D49 1.64411 0.00002 0.00000 0.01318 0.01338 1.65749 D50 -2.92376 0.00000 0.00000 -0.00548 -0.00529 -2.92906 D51 -0.31929 0.00002 0.00000 0.03038 0.03044 -0.28884 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84670 0.00003 0.00000 0.02551 0.02527 -1.82143 D54 1.80467 0.00001 0.00000 -0.00730 -0.00745 1.79722 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 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.105505 0.001800 NO RMS Displacement 0.024480 0.001200 NO Predicted change in Energy=-9.768990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178794 1.224131 1.135952 2 6 0 -0.411474 -0.000600 1.436171 3 6 0 0.178733 -1.221897 1.157625 4 6 0 0.178733 -1.221897 -1.157625 5 6 0 -0.411474 -0.000600 -1.436171 6 6 0 0.178794 1.224131 -1.135952 7 1 0 -0.348298 2.147970 1.356364 8 1 0 -1.486178 -0.002855 1.625737 9 1 0 -1.486178 -0.002855 -1.625737 10 1 0 1.262163 1.304773 -1.137949 11 1 0 -0.348298 2.147970 -1.356364 12 1 0 1.262163 1.304773 1.137949 13 1 0 -0.349122 -2.146104 1.374670 14 1 0 1.261471 -1.305362 1.139939 15 1 0 1.261471 -1.305362 -1.139939 16 1 0 -0.349122 -2.146104 -1.374670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392305 0.000000 3 C 2.446124 1.384738 0.000000 4 C 3.353140 2.927061 2.315250 0.000000 5 C 2.909330 2.872341 2.927061 1.384738 0.000000 6 C 2.271905 2.909330 3.353140 2.446124 1.392305 7 H 1.086226 2.150980 3.416616 4.237205 3.524003 8 H 2.125445 1.091297 2.115921 3.464837 3.245038 9 H 3.450298 3.245038 3.464837 2.115921 1.091297 10 H 2.520084 3.336339 3.581556 2.749231 2.143361 11 H 2.709787 3.524003 4.237205 3.416616 2.150980 12 H 1.086368 2.143361 2.749231 3.581556 3.336339 13 H 3.419673 2.147290 1.086231 2.746872 3.536651 14 H 2.751461 2.142173 1.086094 2.541277 3.337288 15 H 3.570743 3.337288 2.541277 1.086094 2.142173 16 H 4.235611 3.536651 2.746872 1.086231 2.147290 6 7 8 9 10 6 C 0.000000 7 H 2.709787 0.000000 8 H 3.450298 2.448138 0.000000 9 H 2.125445 3.848863 3.251474 0.000000 10 H 1.086368 3.086449 4.111111 3.082403 0.000000 11 H 1.086226 2.712728 3.848863 2.448138 1.830921 12 H 2.520084 1.830921 3.082403 4.111111 2.275899 13 H 4.235611 4.294113 2.439149 3.858608 4.562679 14 H 3.570743 3.816242 3.079302 4.110360 3.464329 15 H 2.751461 4.555040 4.110360 3.079302 2.610136 16 H 3.419673 5.088970 3.858608 2.439149 3.815865 11 12 13 14 15 11 H 0.000000 12 H 3.086449 0.000000 13 H 5.088970 3.815865 0.000000 14 H 4.555040 2.610136 1.831926 0.000000 15 H 3.816242 3.464329 3.102275 2.279877 0.000000 16 H 4.294113 4.562679 2.749340 3.102275 1.831926 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 -0.178053 -1.223778 1.135952 2 6 0 0.412185 0.000968 1.436171 3 6 0 -0.178053 1.222250 1.157625 4 6 0 -0.178053 1.222250 -1.157625 5 6 0 0.412185 0.000968 -1.436171 6 6 0 -0.178053 -1.223778 -1.135952 7 1 0 0.349063 -2.147604 1.356364 8 1 0 1.486889 0.003250 1.625737 9 1 0 1.486889 0.003250 -1.625737 10 1 0 -1.261419 -1.304447 -1.137949 11 1 0 0.349063 -2.147604 -1.356364 12 1 0 -1.261419 -1.304447 1.137949 13 1 0 0.349779 2.146470 1.374670 14 1 0 -1.260793 1.305688 1.139939 15 1 0 -1.260793 1.305688 -1.139939 16 1 0 0.349779 2.146470 -1.374670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253931 3.4225549 2.2170230 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4520774100 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542676351 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 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 0.000927076 0.000785996 -0.005099640 2 6 -0.002294884 -0.000536209 0.002132954 3 6 0.001067716 -0.000921480 -0.000621156 4 6 0.001067716 -0.000921480 0.000621156 5 6 -0.002294884 -0.000536209 -0.002132954 6 6 0.000927076 0.000785996 0.005099640 7 1 -0.000035821 0.000173730 -0.000175665 8 1 -0.000020957 0.000375452 -0.000315526 9 1 -0.000020957 0.000375452 0.000315526 10 1 0.000190548 0.000152673 0.000103446 11 1 -0.000035821 0.000173730 0.000175665 12 1 0.000190548 0.000152673 -0.000103446 13 1 -0.000121036 -0.000103850 -0.000314867 14 1 0.000287359 0.000073688 -0.000638658 15 1 0.000287359 0.000073688 0.000638658 16 1 -0.000121036 -0.000103850 0.000314867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099640 RMS 0.001306333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964813 RMS 0.000523235 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03689 0.00197 0.00563 0.00670 0.01058 Eigenvalues --- 0.01172 0.01241 0.02123 0.02301 0.02572 Eigenvalues --- 0.02676 0.02738 0.02811 0.02824 0.03103 Eigenvalues --- 0.04170 0.04581 0.05257 0.05325 0.05367 Eigenvalues --- 0.05970 0.06031 0.06789 0.06815 0.09786 Eigenvalues --- 0.12170 0.12353 0.17493 0.32733 0.33741 Eigenvalues --- 0.37596 0.37830 0.38511 0.38734 0.38753 Eigenvalues --- 0.38797 0.38820 0.38869 0.40192 0.42245 Eigenvalues --- 0.46028 0.54615 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 -0.54060 0.47803 -0.16164 0.16164 -0.15418 D34 R17 D6 D50 D5 1 0.15418 -0.12453 -0.12070 0.12070 -0.11926 RFO step: Lambda0=1.573977801D-04 Lambda=-8.87303896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02151423 RMS(Int)= 0.00046351 Iteration 2 RMS(Cart)= 0.00039894 RMS(Int)= 0.00023085 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023085 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63108 0.00172 0.00000 0.00118 0.00119 2.63226 R2 4.29328 -0.00296 0.00000 -0.10627 -0.10612 4.18716 R3 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 R4 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R5 2.61678 0.00147 0.00000 0.01524 0.01523 2.63200 R6 2.06225 -0.00003 0.00000 -0.00037 -0.00037 2.06189 R7 4.37519 -0.00060 0.00000 -0.18520 -0.18544 4.18975 R8 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R9 2.05242 0.00028 0.00000 0.00133 0.00133 2.05375 R10 2.61678 0.00147 0.00000 0.01524 0.01523 2.63200 R11 2.05242 0.00028 0.00000 0.00133 0.00133 2.05375 R12 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R13 2.63108 0.00172 0.00000 0.00118 0.00119 2.63226 R14 2.06225 -0.00003 0.00000 -0.00037 -0.00037 2.06189 R15 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R16 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 R17 4.30083 -0.00112 0.00000 -0.08253 -0.08262 4.21821 R18 4.30834 -0.00045 0.00000 -0.08994 -0.08976 4.21859 A1 1.78813 0.00040 0.00000 0.01500 0.01525 1.80338 A2 2.09285 -0.00002 0.00000 -0.00215 -0.00233 2.09052 A3 2.08023 -0.00014 0.00000 -0.00326 -0.00345 2.07678 A4 1.77513 -0.00040 0.00000 0.00272 0.00268 1.77781 A5 1.57263 0.00045 0.00000 0.00578 0.00572 1.57836 A6 2.00469 -0.00006 0.00000 -0.00630 -0.00634 1.99834 A7 2.15525 -0.00111 0.00000 -0.01938 -0.01968 2.13557 A8 2.04517 0.00016 0.00000 0.00021 -0.00024 2.04493 A9 2.04077 0.00089 0.00000 0.00473 0.00416 2.04492 A10 1.77333 -0.00003 0.00000 0.02933 0.02957 1.80290 A11 2.09797 0.00007 0.00000 -0.00669 -0.00736 2.09062 A12 2.08974 -0.00002 0.00000 -0.01187 -0.01272 2.07701 A13 1.77197 -0.00022 0.00000 0.00608 0.00607 1.77803 A14 1.55451 0.00004 0.00000 0.02322 0.02331 1.57782 A15 2.00680 0.00005 0.00000 -0.00787 -0.00837 1.99842 A16 1.77333 -0.00003 0.00000 0.02933 0.02957 1.80290 A17 1.55451 0.00004 0.00000 0.02322 0.02331 1.57782 A18 1.77197 -0.00022 0.00000 0.00608 0.00607 1.77803 A19 2.08974 -0.00002 0.00000 -0.01187 -0.01272 2.07701 A20 2.09797 0.00007 0.00000 -0.00669 -0.00736 2.09062 A21 2.00680 0.00005 0.00000 -0.00787 -0.00837 1.99842 A22 2.15525 -0.00111 0.00000 -0.01938 -0.01968 2.13557 A23 2.04077 0.00089 0.00000 0.00473 0.00416 2.04492 A24 2.04517 0.00016 0.00000 0.00021 -0.00024 2.04493 A25 1.78813 0.00040 0.00000 0.01500 0.01525 1.80338 A26 1.57263 0.00045 0.00000 0.00578 0.00572 1.57836 A27 1.77513 -0.00040 0.00000 0.00272 0.00268 1.77781 A28 2.08023 -0.00014 0.00000 -0.00326 -0.00345 2.07678 A29 2.09285 -0.00002 0.00000 -0.00215 -0.00233 2.09052 A30 2.00469 -0.00006 0.00000 -0.00630 -0.00634 1.99834 A31 1.56896 -0.00045 0.00000 -0.00578 -0.00572 1.56324 A32 1.56896 -0.00045 0.00000 -0.00578 -0.00572 1.56324 A33 1.58708 -0.00004 0.00000 -0.02322 -0.02331 1.56378 A34 1.58708 -0.00004 0.00000 -0.02322 -0.02331 1.56378 D1 1.16681 0.00029 0.00000 -0.04044 -0.04044 1.12638 D2 -1.65749 0.00038 0.00000 0.01148 0.01132 -1.64617 D3 3.11315 0.00006 0.00000 -0.02748 -0.02737 3.08578 D4 0.28884 0.00015 0.00000 0.02444 0.02439 0.31324 D5 -0.52983 -0.00044 0.00000 -0.05519 -0.05519 -0.58502 D6 2.92906 -0.00035 0.00000 -0.00326 -0.00343 2.92562 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09421 -0.00002 0.00000 -0.00006 -0.00006 -2.09426 D9 2.17400 -0.00003 0.00000 0.00481 0.00485 2.17885 D10 -2.17400 0.00003 0.00000 -0.00481 -0.00485 -2.17885 D11 2.01498 0.00001 0.00000 -0.00486 -0.00490 2.01007 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09421 0.00002 0.00000 0.00006 0.00006 2.09426 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01498 -0.00001 0.00000 0.00486 0.00490 -2.01007 D16 1.82143 0.00071 0.00000 0.02018 0.02038 1.84181 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79722 0.00024 0.00000 -0.00507 -0.00497 -1.80218 D19 -1.15951 -0.00007 0.00000 0.03342 0.03337 -1.12614 D20 -3.09383 0.00020 0.00000 0.00829 0.00831 -3.08552 D21 0.50959 -0.00004 0.00000 0.07516 0.07482 0.58440 D22 1.66553 -0.00027 0.00000 -0.01912 -0.01912 1.64641 D23 -0.26879 -0.00001 0.00000 -0.04426 -0.04418 -0.31297 D24 -2.94856 -0.00025 0.00000 0.02262 0.02232 -2.92624 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09790 -0.00002 0.00000 -0.00393 -0.00362 2.09428 D27 -2.17249 0.00002 0.00000 -0.00644 -0.00635 -2.17885 D28 2.17249 -0.00002 0.00000 0.00644 0.00635 2.17885 D29 -2.01279 -0.00004 0.00000 0.00252 0.00274 -2.01005 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09790 0.00002 0.00000 0.00393 0.00362 -2.09428 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01279 0.00004 0.00000 -0.00252 -0.00274 2.01005 D34 -1.79505 0.00001 0.00000 -0.04611 -0.04593 -1.84098 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78532 -0.00022 0.00000 0.01705 0.01686 1.80218 D37 1.15951 0.00007 0.00000 -0.03342 -0.03337 1.12614 D38 -1.66553 0.00027 0.00000 0.01912 0.01912 -1.64641 D39 -0.50959 0.00004 0.00000 -0.07516 -0.07482 -0.58440 D40 2.94856 0.00025 0.00000 -0.02262 -0.02232 2.92624 D41 3.09383 -0.00020 0.00000 -0.00829 -0.00831 3.08552 D42 0.26879 0.00001 0.00000 0.04426 0.04418 0.31297 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79505 -0.00001 0.00000 0.04611 0.04593 1.84098 D45 -1.78532 0.00022 0.00000 -0.01705 -0.01686 -1.80218 D46 -1.16681 -0.00029 0.00000 0.04044 0.04044 -1.12638 D47 0.52983 0.00044 0.00000 0.05519 0.05519 0.58502 D48 -3.11315 -0.00006 0.00000 0.02748 0.02737 -3.08578 D49 1.65749 -0.00038 0.00000 -0.01148 -0.01132 1.64617 D50 -2.92906 0.00035 0.00000 0.00326 0.00343 -2.92562 D51 -0.28884 -0.00015 0.00000 -0.02444 -0.02439 -0.31324 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82143 -0.00071 0.00000 -0.02018 -0.02038 -1.84181 D54 1.79722 -0.00024 0.00000 0.00507 0.00497 1.80218 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 0.002965 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.092720 0.001800 NO RMS Displacement 0.021473 0.001200 NO Predicted change in Energy=-4.091039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177005 1.220344 1.107874 2 6 0 -0.412851 -0.000006 1.428937 3 6 0 0.177101 -1.220333 1.108560 4 6 0 0.177101 -1.220333 -1.108560 5 6 0 -0.412851 -0.000006 -1.428937 6 6 0 0.177005 1.220344 -1.107874 7 1 0 -0.344586 2.147367 1.331277 8 1 0 -1.487991 -0.000026 1.614891 9 1 0 -1.487991 -0.000026 -1.614891 10 1 0 1.260853 1.299852 -1.116090 11 1 0 -0.344586 2.147367 -1.331277 12 1 0 1.260853 1.299852 1.116090 13 1 0 -0.344405 -2.147353 1.332198 14 1 0 1.260962 -1.299790 1.116190 15 1 0 1.260962 -1.299790 -1.116190 16 1 0 -0.344405 -2.147353 -1.332198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392934 0.000000 3 C 2.440677 1.392796 0.000000 4 C 3.296890 2.876826 2.217119 0.000000 5 C 2.876212 2.857874 2.876826 1.392796 0.000000 6 C 2.215748 2.876212 3.296890 2.440677 1.392934 7 H 1.086893 2.150676 3.415137 4.191224 3.497807 8 H 2.125695 1.091103 2.125571 3.417435 3.228129 9 H 3.416864 3.228129 3.417435 2.125571 1.091103 10 H 2.475290 3.311809 3.531985 2.743339 2.142146 11 H 2.660993 3.497807 4.191224 3.415137 2.150676 12 H 1.086791 2.142146 2.743339 3.531985 3.311809 13 H 3.415198 2.150614 1.086899 2.662449 3.498521 14 H 2.743375 2.142171 1.086797 2.476001 3.311911 15 H 3.531642 3.311911 2.476001 1.086797 2.142171 16 H 4.191325 3.498521 2.662449 1.086899 2.150614 6 7 8 9 10 6 C 0.000000 7 H 2.660993 0.000000 8 H 3.416864 2.449307 0.000000 9 H 2.125695 3.820808 3.229781 0.000000 10 H 1.086791 3.047182 4.087062 3.081335 0.000000 11 H 1.086893 2.662554 3.820808 2.449307 1.828119 12 H 2.475290 1.828119 3.081335 4.087062 2.232179 13 H 4.191325 4.294720 2.449228 3.821536 4.522631 14 H 3.531642 3.808797 3.081368 4.087166 3.426545 15 H 2.743375 4.522252 4.087166 3.081368 2.599642 16 H 3.415198 5.053585 3.821536 2.449228 3.808777 11 12 13 14 15 11 H 0.000000 12 H 3.047182 0.000000 13 H 5.053585 3.808777 0.000000 14 H 4.522252 2.599642 1.828176 0.000000 15 H 3.808797 3.426545 3.047978 2.232380 0.000000 16 H 4.294720 4.522631 2.664396 3.047978 1.828176 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 -0.690805 -1.021503 1.107874 2 6 0 0.371400 -0.179538 1.428937 3 6 0 0.371400 1.175910 1.108560 4 6 0 0.371400 1.175910 -1.108560 5 6 0 0.371400 -0.179538 -1.428937 6 6 0 -0.690805 -1.021503 -1.107874 7 1 0 -0.624692 -2.083132 1.331277 8 1 0 1.339370 -0.647469 1.614891 9 1 0 1.339370 -0.647469 -1.614891 10 1 0 -1.701212 -0.621346 -1.116090 11 1 0 -0.624692 -2.083132 -1.331277 12 1 0 -1.701212 -0.621346 1.116090 13 1 0 1.244398 1.783536 1.332198 14 1 0 -0.569831 1.719191 1.116190 15 1 0 -0.569831 1.719191 -1.116190 16 1 0 1.244398 1.783536 -1.332198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400589 3.5509143 2.2737509 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9536333372 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974750 0.000000 0.000000 0.223299 Ang= 25.81 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543069630 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0102 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 -0.000022208 0.000001249 -0.000404059 2 6 0.000032095 -0.000038036 0.000329999 3 6 -0.000033732 0.000056771 -0.000371535 4 6 -0.000033732 0.000056771 0.000371535 5 6 0.000032095 -0.000038036 -0.000329999 6 6 -0.000022208 0.000001249 0.000404059 7 1 0.000002107 0.000006298 0.000003459 8 1 -0.000004312 -0.000017497 -0.000076001 9 1 -0.000004312 -0.000017497 0.000076001 10 1 0.000011793 0.000004788 0.000066760 11 1 0.000002107 0.000006298 -0.000003459 12 1 0.000011793 0.000004788 -0.000066760 13 1 0.000007229 -0.000007666 -0.000013028 14 1 0.000007028 -0.000005907 -0.000034909 15 1 0.000007028 -0.000005907 0.000034909 16 1 0.000007229 -0.000007666 0.000013028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404059 RMS 0.000133837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207949 RMS 0.000039206 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03660 0.00197 0.00563 0.00645 0.01060 Eigenvalues --- 0.01156 0.01241 0.02097 0.02302 0.02573 Eigenvalues --- 0.02688 0.02750 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05330 0.05378 Eigenvalues --- 0.05975 0.06096 0.06790 0.06818 0.09798 Eigenvalues --- 0.12192 0.12378 0.17473 0.32740 0.33749 Eigenvalues --- 0.37596 0.37808 0.38528 0.38721 0.38735 Eigenvalues --- 0.38797 0.38820 0.38867 0.40193 0.42248 Eigenvalues --- 0.46033 0.54580 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 -0.53867 0.48485 -0.16180 0.16180 -0.14991 D34 R17 D6 D50 D5 1 0.14991 -0.12339 -0.12255 0.12255 -0.12184 RFO step: Lambda0=3.491290711D-08 Lambda=-2.04742077D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341014 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 0.00004 0.00000 0.00078 0.00078 2.63305 R2 4.18716 -0.00021 0.00000 -0.02248 -0.02248 4.16468 R3 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R4 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R5 2.63200 -0.00002 0.00000 0.00113 0.00113 2.63314 R6 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R7 4.18975 -0.00020 0.00000 -0.02660 -0.02660 4.16314 R8 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R9 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R10 2.63200 -0.00002 0.00000 0.00113 0.00113 2.63314 R11 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R12 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R13 2.63226 0.00004 0.00000 0.00078 0.00078 2.63305 R14 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R15 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R16 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R17 4.21821 -0.00012 0.00000 -0.01603 -0.01603 4.20218 R18 4.21859 -0.00010 0.00000 -0.01564 -0.01564 4.20295 A1 1.80338 0.00002 0.00000 0.00371 0.00372 1.80710 A2 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A3 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A4 1.77781 -0.00001 0.00000 0.00180 0.00180 1.77962 A5 1.57836 0.00002 0.00000 0.00157 0.00157 1.57993 A6 1.99834 0.00000 0.00000 -0.00142 -0.00143 1.99692 A7 2.13557 -0.00006 0.00000 -0.00258 -0.00259 2.13298 A8 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A9 2.04492 0.00001 0.00000 -0.00044 -0.00046 2.04447 A10 1.80290 0.00003 0.00000 0.00449 0.00449 1.80739 A11 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A12 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A13 1.77803 -0.00002 0.00000 0.00103 0.00103 1.77907 A14 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A15 1.99842 0.00000 0.00000 -0.00160 -0.00160 1.99682 A16 1.80290 0.00003 0.00000 0.00449 0.00449 1.80739 A17 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A18 1.77803 -0.00002 0.00000 0.00103 0.00103 1.77907 A19 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A20 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A21 1.99842 0.00000 0.00000 -0.00160 -0.00160 1.99682 A22 2.13557 -0.00006 0.00000 -0.00258 -0.00259 2.13298 A23 2.04492 0.00001 0.00000 -0.00044 -0.00046 2.04447 A24 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A25 1.80338 0.00002 0.00000 0.00371 0.00372 1.80710 A26 1.57836 0.00002 0.00000 0.00157 0.00157 1.57993 A27 1.77781 -0.00001 0.00000 0.00180 0.00180 1.77962 A28 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A29 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A30 1.99834 0.00000 0.00000 -0.00142 -0.00143 1.99692 A31 1.56324 -0.00002 0.00000 -0.00157 -0.00157 1.56167 A32 1.56324 -0.00002 0.00000 -0.00157 -0.00157 1.56167 A33 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56111 A34 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56111 D1 1.12638 -0.00002 0.00000 -0.00746 -0.00746 1.11892 D2 -1.64617 0.00004 0.00000 0.00246 0.00246 -1.64371 D3 3.08578 -0.00002 0.00000 -0.00300 -0.00300 3.08278 D4 0.31324 0.00004 0.00000 0.00692 0.00691 0.32015 D5 -0.58502 -0.00005 0.00000 -0.01110 -0.01109 -0.59611 D6 2.92562 0.00001 0.00000 -0.00118 -0.00118 2.92445 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09426 0.00001 0.00000 0.00041 0.00041 -2.09385 D9 2.17885 0.00001 0.00000 0.00131 0.00131 2.18016 D10 -2.17885 -0.00001 0.00000 -0.00131 -0.00131 -2.18016 D11 2.01007 0.00000 0.00000 -0.00090 -0.00090 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09426 -0.00001 0.00000 -0.00041 -0.00041 2.09385 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01007 0.00000 0.00000 0.00090 0.00090 -2.00918 D16 1.84181 0.00004 0.00000 0.00498 0.00498 1.84679 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80218 0.00000 0.00000 -0.00257 -0.00256 -1.80474 D19 -1.12614 0.00002 0.00000 0.00707 0.00707 -1.11906 D20 -3.08552 0.00002 0.00000 0.00312 0.00312 -3.08240 D21 0.58440 0.00006 0.00000 0.01242 0.01241 0.59682 D22 1.64641 -0.00004 0.00000 -0.00279 -0.00279 1.64362 D23 -0.31297 -0.00003 0.00000 -0.00675 -0.00675 -0.31972 D24 -2.92624 0.00000 0.00000 0.00255 0.00255 -2.92369 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09428 0.00000 0.00000 -0.00020 -0.00019 2.09409 D27 -2.17885 0.00000 0.00000 -0.00110 -0.00110 -2.17995 D28 2.17885 0.00000 0.00000 0.00110 0.00110 2.17995 D29 -2.01005 0.00000 0.00000 0.00090 0.00091 -2.00915 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09428 0.00000 0.00000 0.00020 0.00019 -2.09409 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01005 0.00000 0.00000 -0.00090 -0.00091 2.00915 D34 -1.84098 -0.00004 0.00000 -0.00648 -0.00647 -1.84746 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80218 -0.00001 0.00000 0.00221 0.00221 1.80439 D37 1.12614 -0.00002 0.00000 -0.00707 -0.00707 1.11906 D38 -1.64641 0.00004 0.00000 0.00279 0.00279 -1.64362 D39 -0.58440 -0.00006 0.00000 -0.01242 -0.01241 -0.59682 D40 2.92624 0.00000 0.00000 -0.00255 -0.00255 2.92369 D41 3.08552 -0.00002 0.00000 -0.00312 -0.00312 3.08240 D42 0.31297 0.00003 0.00000 0.00675 0.00675 0.31972 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84098 0.00004 0.00000 0.00648 0.00647 1.84746 D45 -1.80218 0.00001 0.00000 -0.00221 -0.00221 -1.80439 D46 -1.12638 0.00002 0.00000 0.00746 0.00746 -1.11892 D47 0.58502 0.00005 0.00000 0.01110 0.01109 0.59611 D48 -3.08578 0.00002 0.00000 0.00300 0.00300 -3.08278 D49 1.64617 -0.00004 0.00000 -0.00246 -0.00246 1.64371 D50 -2.92562 -0.00001 0.00000 0.00118 0.00118 -2.92445 D51 -0.31324 -0.00004 0.00000 -0.00692 -0.00691 -0.32015 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84181 -0.00004 0.00000 -0.00498 -0.00498 -1.84679 D54 1.80218 0.00000 0.00000 0.00257 0.00256 1.80474 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 0.000208 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013302 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-1.025132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176544 1.219985 1.101927 2 6 0 -0.412246 0.000010 1.428126 3 6 0 0.176695 -1.219839 1.101520 4 6 0 0.176695 -1.219839 -1.101520 5 6 0 -0.412246 0.000010 -1.428126 6 6 0 0.176544 1.219985 -1.101927 7 1 0 -0.344231 2.147127 1.327271 8 1 0 -1.487498 -0.000215 1.613466 9 1 0 -1.487498 -0.000215 -1.613466 10 1 0 1.260450 1.299688 -1.111849 11 1 0 -0.344231 2.147127 -1.327271 12 1 0 1.260450 1.299688 1.111849 13 1 0 -0.344208 -2.147048 1.326277 14 1 0 1.260580 -1.299652 1.112051 15 1 0 1.260580 -1.299652 -1.112051 16 1 0 -0.344208 -2.147048 -1.326277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.439824 1.393397 0.000000 4 C 3.287540 2.869493 2.203041 0.000000 5 C 2.869874 2.856251 2.869493 1.393397 0.000000 6 C 2.203854 2.869874 3.287540 2.439824 1.393348 7 H 1.087004 2.150560 3.414496 4.184119 3.493844 8 H 2.125934 1.091109 2.125819 3.410011 3.226058 9 H 3.410467 3.226058 3.410011 2.125819 1.091109 10 H 2.466173 3.307347 3.524421 2.742744 2.141753 11 H 2.651754 3.493844 4.184119 3.414496 2.150560 12 H 1.086878 2.141753 2.742744 3.524421 3.307347 13 H 3.414443 2.150548 1.087001 2.650520 3.493025 14 H 2.742955 2.141815 1.086871 2.465984 3.307562 15 H 3.524968 3.307562 2.465984 1.086871 2.141815 16 H 4.183810 3.493025 2.650520 1.087001 2.150548 6 7 8 9 10 6 C 0.000000 7 H 2.651754 0.000000 8 H 3.410467 2.449499 0.000000 9 H 2.125934 3.816552 3.226932 0.000000 10 H 1.086878 3.040141 4.082684 3.081004 0.000000 11 H 1.087004 2.654542 3.816552 2.449499 1.827446 12 H 2.466173 1.827446 3.081004 4.082684 2.223697 13 H 4.183810 4.294174 2.449179 3.815507 4.516566 14 H 3.524968 3.808152 3.080890 4.082758 3.420862 15 H 2.742955 4.517299 4.082758 3.080890 2.599339 16 H 3.414443 5.047896 3.815507 2.449179 3.808004 11 12 13 14 15 11 H 0.000000 12 H 3.040141 0.000000 13 H 5.047896 3.808004 0.000000 14 H 4.517299 2.599339 1.827380 0.000000 15 H 3.808152 3.420862 3.039551 2.224103 0.000000 16 H 4.294174 4.516566 2.652555 3.039551 1.827380 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 0.370906 -1.175588 1.101927 2 6 0 0.370906 0.179038 1.428126 3 6 0 -0.689702 1.021648 1.101520 4 6 0 -0.689702 1.021648 -1.101520 5 6 0 0.370906 0.179038 -1.428126 6 6 0 0.370906 -1.175588 -1.101927 7 1 0 1.242899 -1.784216 1.327271 8 1 0 1.339179 0.646600 1.613466 9 1 0 1.339179 0.646600 -1.613466 10 1 0 -0.570615 -1.718490 -1.111849 11 1 0 1.242899 -1.784216 -1.327271 12 1 0 -0.570615 -1.718490 1.111849 13 1 0 -0.623590 2.083103 1.326277 14 1 0 -1.700539 0.622415 1.112051 15 1 0 -1.700539 0.622415 -1.112051 16 1 0 -0.623590 2.083103 -1.326277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433151 3.5727959 2.2830034 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2192785144 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900453 0.000000 0.000000 -0.434953 Ang= -51.56 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078879 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 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 0.000003449 -0.000006380 -0.000009565 2 6 -0.000009369 0.000016477 0.000023213 3 6 0.000008022 -0.000062967 0.000021002 4 6 0.000008022 -0.000062967 -0.000021002 5 6 -0.000009369 0.000016477 -0.000023213 6 6 0.000003449 -0.000006380 0.000009565 7 1 0.000007234 -0.000002250 0.000004767 8 1 0.000000031 0.000034358 0.000015459 9 1 0.000000031 0.000034358 -0.000015459 10 1 -0.000010598 0.000012991 -0.000055036 11 1 0.000007234 -0.000002250 -0.000004767 12 1 -0.000010598 0.000012991 0.000055036 13 1 0.000005072 0.000006366 0.000031233 14 1 -0.000003842 0.000001405 0.000001640 15 1 -0.000003842 0.000001405 -0.000001640 16 1 0.000005072 0.000006366 -0.000031233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062967 RMS 0.000021779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063635 RMS 0.000014830 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04273 0.00197 0.00563 0.00672 0.01069 Eigenvalues --- 0.01241 0.01433 0.02039 0.02302 0.02573 Eigenvalues --- 0.02663 0.02812 0.02825 0.03104 0.03186 Eigenvalues --- 0.04172 0.04584 0.05258 0.05347 0.05375 Eigenvalues --- 0.05980 0.06222 0.06750 0.06818 0.09798 Eigenvalues --- 0.12296 0.12378 0.17419 0.32740 0.33750 Eigenvalues --- 0.37596 0.37782 0.38528 0.38688 0.38735 Eigenvalues --- 0.38799 0.38820 0.38865 0.40198 0.42248 Eigenvalues --- 0.46034 0.54751 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.53224 0.48708 -0.19380 -0.15101 0.15101 D34 D44 D24 D40 D20 1 0.14538 -0.14538 -0.12128 0.12128 0.11215 RFO step: Lambda0=3.186220031D-09 Lambda=-4.57548648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050137 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00000 0.00000 -0.00007 -0.00007 2.63298 R2 4.16468 0.00003 0.00000 0.00197 0.00197 4.16665 R3 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R5 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16314 0.00006 0.00000 0.00234 0.00234 4.16548 R8 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R10 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R11 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63305 0.00000 0.00000 -0.00007 -0.00007 2.63298 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R16 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R17 4.20218 0.00003 0.00000 0.00240 0.00240 4.20458 R18 4.20295 0.00002 0.00000 0.00114 0.00114 4.20409 A1 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A2 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A3 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A4 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A5 1.57993 0.00000 0.00000 0.00010 0.00010 1.58003 A6 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A7 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A8 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A9 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A10 1.80739 0.00000 0.00000 -0.00027 -0.00027 1.80712 A11 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A12 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A13 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A14 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A15 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A16 1.80739 0.00000 0.00000 -0.00027 -0.00027 1.80712 A17 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A18 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A19 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A20 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A21 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A22 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A23 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A24 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A25 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A26 1.57993 0.00000 0.00000 0.00010 0.00010 1.58003 A27 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A28 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A29 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A30 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A31 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56156 A32 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56156 A33 1.56111 0.00001 0.00000 0.00029 0.00029 1.56140 A34 1.56111 0.00001 0.00000 0.00029 0.00029 1.56140 D1 1.11892 -0.00001 0.00000 0.00029 0.00029 1.11921 D2 -1.64371 -0.00001 0.00000 -0.00069 -0.00069 -1.64440 D3 3.08278 0.00000 0.00000 0.00009 0.00009 3.08287 D4 0.32015 0.00000 0.00000 -0.00089 -0.00089 0.31926 D5 -0.59611 -0.00002 0.00000 0.00022 0.00022 -0.59589 D6 2.92445 -0.00002 0.00000 -0.00076 -0.00076 2.92368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09385 -0.00001 0.00000 -0.00022 -0.00022 -2.09407 D9 2.18016 0.00000 0.00000 -0.00019 -0.00019 2.17997 D10 -2.18016 0.00000 0.00000 0.00019 0.00019 -2.17997 D11 2.00918 -0.00001 0.00000 -0.00003 -0.00003 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09385 0.00001 0.00000 0.00022 0.00022 2.09407 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00918 0.00001 0.00000 0.00003 0.00003 -2.00915 D16 1.84679 0.00001 0.00000 -0.00013 -0.00013 1.84666 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80474 -0.00001 0.00000 -0.00003 -0.00003 -1.80477 D19 -1.11906 0.00001 0.00000 -0.00026 -0.00026 -1.11932 D20 -3.08240 -0.00001 0.00000 -0.00068 -0.00068 -3.08308 D21 0.59682 0.00000 0.00000 -0.00075 -0.00075 0.59606 D22 1.64362 0.00001 0.00000 0.00066 0.00066 1.64428 D23 -0.31972 -0.00001 0.00000 0.00023 0.00023 -0.31949 D24 -2.92369 -0.00001 0.00000 0.00016 0.00016 -2.92353 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09409 0.00000 0.00000 -0.00009 -0.00009 2.09401 D27 -2.17995 0.00000 0.00000 -0.00006 -0.00006 -2.18001 D28 2.17995 0.00000 0.00000 0.00006 0.00006 2.18001 D29 -2.00915 0.00000 0.00000 -0.00003 -0.00003 -2.00917 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09409 0.00000 0.00000 0.00009 0.00009 -2.09401 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00915 0.00000 0.00000 0.00003 0.00003 2.00917 D34 -1.84746 0.00001 0.00000 0.00048 0.00048 -1.84698 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80439 0.00002 0.00000 0.00044 0.00044 1.80482 D37 1.11906 -0.00001 0.00000 0.00026 0.00026 1.11932 D38 -1.64362 -0.00001 0.00000 -0.00066 -0.00066 -1.64428 D39 -0.59682 0.00000 0.00000 0.00075 0.00075 -0.59606 D40 2.92369 0.00001 0.00000 -0.00016 -0.00016 2.92353 D41 3.08240 0.00001 0.00000 0.00068 0.00068 3.08308 D42 0.31972 0.00001 0.00000 -0.00023 -0.00023 0.31949 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84746 -0.00001 0.00000 -0.00048 -0.00048 1.84698 D45 -1.80439 -0.00002 0.00000 -0.00044 -0.00044 -1.80482 D46 -1.11892 0.00001 0.00000 -0.00029 -0.00029 -1.11921 D47 0.59611 0.00002 0.00000 -0.00022 -0.00022 0.59589 D48 -3.08278 0.00000 0.00000 -0.00009 -0.00009 -3.08287 D49 1.64371 0.00001 0.00000 0.00069 0.00069 1.64440 D50 -2.92445 0.00002 0.00000 0.00076 0.00076 -2.92368 D51 -0.32015 0.00000 0.00000 0.00089 0.00089 -0.31926 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84679 -0.00001 0.00000 0.00013 0.00013 -1.84666 D54 1.80474 0.00001 0.00000 0.00003 0.00003 1.80477 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 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.271811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176583 1.220027 1.102449 2 6 0 -0.412141 -0.000011 1.428376 3 6 0 0.176662 -1.220031 1.102139 4 6 0 0.176662 -1.220031 -1.102139 5 6 0 -0.412141 -0.000011 -1.428376 6 6 0 0.176583 1.220027 -1.102449 7 1 0 -0.344430 2.147034 1.327779 8 1 0 -1.487315 -0.000003 1.614237 9 1 0 -1.487315 -0.000003 -1.614237 10 1 0 1.260450 1.300038 -1.112483 11 1 0 -0.344430 2.147034 -1.327779 12 1 0 1.260450 1.300038 1.112483 13 1 0 -0.344262 -2.147090 1.327444 14 1 0 1.260540 -1.299910 1.112353 15 1 0 1.260540 -1.299910 -1.112353 16 1 0 -0.344262 -2.147090 -1.327444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.440058 1.393402 0.000000 4 C 3.288479 2.870304 2.204278 0.000000 5 C 2.870569 2.856753 2.870304 1.393402 0.000000 6 C 2.204899 2.870569 3.288479 2.440058 1.393311 7 H 1.087000 2.150466 3.414612 4.184874 3.494392 8 H 2.125783 1.091120 2.125919 3.411156 3.226995 9 H 3.411365 3.226995 3.411156 2.125919 1.091120 10 H 2.467204 3.308119 3.525606 2.743256 2.141840 11 H 2.652698 3.494392 4.184874 3.414612 2.150466 12 H 1.086863 2.141840 2.743256 3.525606 3.308119 13 H 3.414584 2.150522 1.086998 2.652108 3.494153 14 H 2.743200 2.141838 1.086865 2.466809 3.308006 15 H 3.525677 3.308006 2.466809 1.086865 2.141838 16 H 4.184871 3.494153 2.652108 1.086998 2.150522 6 7 8 9 10 6 C 0.000000 7 H 2.652698 0.000000 8 H 3.411365 2.449084 0.000000 9 H 2.125783 3.817252 3.228474 0.000000 10 H 1.086863 3.041039 4.083543 3.080922 0.000000 11 H 1.087000 2.655559 3.817252 2.449084 1.827401 12 H 2.467204 1.827401 3.080922 4.083543 2.224965 13 H 4.184871 4.294124 2.449245 3.817072 4.517858 14 H 3.525677 3.808380 3.080966 4.083474 3.421933 15 H 2.743200 4.517919 4.083474 3.080966 2.599948 16 H 3.414584 5.048734 3.817072 2.449245 3.808413 11 12 13 14 15 11 H 0.000000 12 H 3.041039 0.000000 13 H 5.048734 3.808413 0.000000 14 H 4.517919 2.599948 1.827394 0.000000 15 H 3.808380 3.421933 3.040677 2.224706 0.000000 16 H 4.294124 4.517858 2.654888 3.040677 1.827394 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 -0.176987 -1.220022 1.102449 2 6 0 0.411776 -0.000004 1.428376 3 6 0 -0.176987 1.220036 1.102139 4 6 0 -0.176987 1.220036 -1.102139 5 6 0 0.411776 -0.000004 -1.428376 6 6 0 -0.176987 -1.220022 -1.102449 7 1 0 0.343995 -2.147046 1.327779 8 1 0 1.486950 -0.000046 1.614237 9 1 0 1.486950 -0.000046 -1.614237 10 1 0 -1.260858 -1.299998 -1.112483 11 1 0 0.343995 -2.147046 -1.327779 12 1 0 -1.260858 -1.299998 1.112483 13 1 0 0.343968 2.147078 1.327444 14 1 0 -1.260863 1.299950 1.112353 15 1 0 -1.260863 1.299950 -1.112353 16 1 0 0.343968 2.147078 -1.327444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427856 3.5704537 2.2818467 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1869411492 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974828 0.000000 0.000000 0.222959 Ang= 25.77 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092697 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0102 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 -0.000012860 -0.000016406 0.000115449 2 6 0.000036661 0.000018460 -0.000108073 3 6 -0.000009989 0.000010149 0.000043004 4 6 -0.000009989 0.000010149 -0.000043004 5 6 0.000036661 0.000018460 0.000108073 6 6 -0.000012860 -0.000016406 -0.000115449 7 1 -0.000002858 -0.000004683 -0.000001342 8 1 0.000003699 -0.000006403 0.000036855 9 1 0.000003699 -0.000006403 -0.000036855 10 1 -0.000006011 -0.000000722 -0.000006151 11 1 -0.000002858 -0.000004683 0.000001342 12 1 -0.000006011 -0.000000722 0.000006151 13 1 -0.000001591 0.000003613 0.000006033 14 1 -0.000007051 -0.000004009 0.000021308 15 1 -0.000007051 -0.000004009 -0.000021308 16 1 -0.000001591 0.000003613 -0.000006033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115449 RMS 0.000036097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055193 RMS 0.000012222 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04354 -0.00749 0.00197 0.00563 0.01076 Eigenvalues --- 0.01241 0.01480 0.01545 0.02302 0.02572 Eigenvalues --- 0.02573 0.02812 0.02825 0.03003 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05275 0.05358 Eigenvalues --- 0.05835 0.06024 0.06650 0.06818 0.09798 Eigenvalues --- 0.12306 0.12378 0.17559 0.32740 0.33749 Eigenvalues --- 0.37596 0.37756 0.38524 0.38651 0.38735 Eigenvalues --- 0.38800 0.38820 0.38865 0.40200 0.42247 Eigenvalues --- 0.46033 0.54686 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D16 D53 1 -0.60039 0.37268 -0.24902 0.15788 -0.15788 D4 D51 D40 D24 D20 1 0.13866 -0.13866 0.13419 -0.13419 0.13295 RFO step: Lambda0=7.883022477D-08 Lambda=-7.49064200D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.02669300 RMS(Int)= 0.00190676 Iteration 2 RMS(Cart)= 0.00237109 RMS(Int)= 0.00046858 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00046858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046858 ClnCor: largest displacement from symmetrization is 1.24D-06 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00297 -0.00297 2.63000 R2 4.16665 0.00006 0.00000 0.10986 0.11011 4.27676 R3 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R4 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R5 2.63315 -0.00002 0.00000 -0.01904 -0.01904 2.61411 R6 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R7 4.16548 0.00002 0.00000 0.22003 0.21964 4.38512 R8 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R9 2.05388 -0.00001 0.00000 -0.00198 -0.00197 2.05190 R10 2.63315 -0.00002 0.00000 -0.01904 -0.01904 2.61411 R11 2.05388 -0.00001 0.00000 -0.00198 -0.00197 2.05190 R12 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R13 2.63298 -0.00004 0.00000 -0.00297 -0.00297 2.63000 R14 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R15 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R16 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R17 4.20458 0.00002 0.00000 0.06587 0.06563 4.27021 R18 4.20409 0.00002 0.00000 0.11838 0.11876 4.32285 A1 1.80691 -0.00001 0.00000 -0.01760 -0.01696 1.78995 A2 2.08948 0.00000 0.00000 0.00042 0.00009 2.08957 A3 2.07564 0.00001 0.00000 0.00781 0.00746 2.08310 A4 1.77961 0.00001 0.00000 -0.00233 -0.00242 1.77719 A5 1.58003 -0.00001 0.00000 -0.01070 -0.01083 1.56920 A6 1.99687 0.00000 0.00000 0.00817 0.00811 2.00498 A7 2.13337 0.00003 0.00000 0.03166 0.03065 2.16402 A8 2.04452 -0.00001 0.00000 0.00307 0.00159 2.04611 A9 2.04460 -0.00002 0.00000 -0.00351 -0.00524 2.03936 A10 1.80712 -0.00001 0.00000 -0.03765 -0.03701 1.77011 A11 2.08944 0.00000 0.00000 0.00408 0.00322 2.09267 A12 2.07551 0.00000 0.00000 0.01971 0.01864 2.09415 A13 1.77958 0.00001 0.00000 -0.00041 -0.00067 1.77891 A14 1.58019 0.00000 0.00000 -0.02474 -0.02457 1.55562 A15 1.99686 0.00000 0.00000 0.00953 0.00906 2.00592 A16 1.80712 -0.00001 0.00000 -0.03765 -0.03701 1.77011 A17 1.58019 0.00000 0.00000 -0.02474 -0.02457 1.55562 A18 1.77958 0.00001 0.00000 -0.00041 -0.00067 1.77891 A19 2.07551 0.00000 0.00000 0.01971 0.01864 2.09415 A20 2.08944 0.00000 0.00000 0.00408 0.00322 2.09267 A21 1.99686 0.00000 0.00000 0.00953 0.00906 2.00592 A22 2.13337 0.00003 0.00000 0.03166 0.03065 2.16402 A23 2.04460 -0.00002 0.00000 -0.00351 -0.00524 2.03936 A24 2.04452 -0.00001 0.00000 0.00307 0.00159 2.04611 A25 1.80691 -0.00001 0.00000 -0.01760 -0.01696 1.78995 A26 1.58003 -0.00001 0.00000 -0.01070 -0.01083 1.56920 A27 1.77961 0.00001 0.00000 -0.00233 -0.00242 1.77719 A28 2.07564 0.00001 0.00000 0.00781 0.00746 2.08310 A29 2.08948 0.00000 0.00000 0.00042 0.00009 2.08957 A30 1.99687 0.00000 0.00000 0.00818 0.00811 2.00498 A31 1.56156 0.00001 0.00000 0.01070 0.01083 1.57239 A32 1.56156 0.00001 0.00000 0.01070 0.01083 1.57239 A33 1.56140 0.00000 0.00000 0.02474 0.02457 1.58597 A34 1.56140 0.00000 0.00000 0.02474 0.02457 1.58597 D1 1.11921 0.00000 0.00000 0.04570 0.04572 1.16493 D2 -1.64440 -0.00002 0.00000 -0.04652 -0.04696 -1.69136 D3 3.08287 0.00000 0.00000 0.03036 0.03070 3.11358 D4 0.31926 -0.00001 0.00000 -0.06186 -0.06198 0.25729 D5 -0.59589 0.00001 0.00000 0.06632 0.06633 -0.52956 D6 2.92368 0.00000 0.00000 -0.02590 -0.02635 2.89733 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09407 0.00000 0.00000 -0.00246 -0.00246 -2.09652 D9 2.17997 0.00000 0.00000 -0.00806 -0.00799 2.17197 D10 -2.17997 0.00000 0.00000 0.00806 0.00799 -2.17197 D11 2.00915 0.00000 0.00000 0.00560 0.00554 2.01469 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09407 0.00000 0.00000 0.00246 0.00246 2.09652 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00560 -0.00554 -2.01469 D16 1.84666 -0.00002 0.00000 -0.02520 -0.02471 1.82195 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80477 -0.00001 0.00000 0.00663 0.00688 -1.79789 D19 -1.11932 0.00000 0.00000 -0.03574 -0.03594 -1.15526 D20 -3.08308 -0.00001 0.00000 -0.01023 -0.01050 -3.09358 D21 0.59606 0.00000 0.00000 -0.08107 -0.08168 0.51438 D22 1.64428 0.00002 0.00000 0.05782 0.05776 1.70204 D23 -0.31949 0.00001 0.00000 0.08333 0.08321 -0.23628 D24 -2.92353 0.00001 0.00000 0.01249 0.01202 -2.91151 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09401 0.00000 0.00000 0.00784 0.00834 2.10235 D27 -2.18001 0.00000 0.00000 0.01169 0.01187 -2.16813 D28 2.18001 0.00000 0.00000 -0.01169 -0.01187 2.16813 D29 -2.00917 0.00000 0.00000 -0.00385 -0.00353 -2.01270 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09401 0.00000 0.00000 -0.00784 -0.00834 -2.10235 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00917 0.00000 0.00000 0.00385 0.00353 2.01270 D34 -1.84698 0.00001 0.00000 0.05445 0.05451 -1.79247 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80482 0.00001 0.00000 -0.01093 -0.01138 1.79345 D37 1.11932 0.00000 0.00000 0.03574 0.03594 1.15526 D38 -1.64428 -0.00002 0.00000 -0.05782 -0.05776 -1.70204 D39 -0.59606 0.00000 0.00000 0.08107 0.08168 -0.51438 D40 2.92353 -0.00001 0.00000 -0.01249 -0.01202 2.91151 D41 3.08308 0.00001 0.00000 0.01023 0.01050 3.09358 D42 0.31949 -0.00001 0.00000 -0.08333 -0.08321 0.23628 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84698 -0.00001 0.00000 -0.05445 -0.05451 1.79247 D45 -1.80482 -0.00001 0.00000 0.01093 0.01138 -1.79345 D46 -1.11921 0.00000 0.00000 -0.04570 -0.04572 -1.16493 D47 0.59589 -0.00001 0.00000 -0.06632 -0.06633 0.52956 D48 -3.08287 0.00000 0.00000 -0.03036 -0.03070 -3.11358 D49 1.64440 0.00002 0.00000 0.04652 0.04696 1.69136 D50 -2.92368 0.00000 0.00000 0.02590 0.02635 -2.89733 D51 -0.31926 0.00001 0.00000 0.06186 0.06198 -0.25729 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84666 0.00002 0.00000 0.02520 0.02471 -1.82195 D54 1.80477 0.00001 0.00000 -0.00663 -0.00688 1.79789 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 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.109821 0.001800 NO RMS Displacement 0.028609 0.001200 NO Predicted change in Energy=-6.383789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178004 1.226177 1.131583 2 6 0 -0.405880 -0.000392 1.434145 3 6 0 0.178859 -1.223770 1.160254 4 6 0 0.178859 -1.223770 -1.160254 5 6 0 -0.405880 -0.000392 -1.434145 6 6 0 0.178004 1.226177 -1.131583 7 1 0 -0.355141 2.145928 1.354167 8 1 0 -1.474432 -0.003579 1.656663 9 1 0 -1.474432 -0.003579 -1.656663 10 1 0 1.260372 1.314520 -1.129849 11 1 0 -0.355141 2.145928 -1.354167 12 1 0 1.260372 1.314520 1.129849 13 1 0 -0.356267 -2.142148 1.384708 14 1 0 1.260572 -1.316684 1.143777 15 1 0 1.260572 -1.316684 -1.143777 16 1 0 -0.356267 -2.142148 -1.384708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391739 0.000000 3 C 2.450115 1.383326 0.000000 4 C 3.354811 2.927368 2.320508 0.000000 5 C 2.903162 2.868291 2.927368 1.383326 0.000000 6 C 2.263165 2.903162 3.354811 2.450115 1.391739 7 H 1.086153 2.148409 3.417254 4.238200 3.519084 8 H 2.125689 1.091479 2.113921 3.486726 3.270307 9 H 3.466577 3.270307 3.486726 2.113921 1.091479 10 H 2.508665 3.328582 3.585688 2.759260 2.144292 11 H 2.703542 3.519084 4.238200 3.417254 2.148409 12 H 1.085969 2.144292 2.759260 3.585688 3.328582 13 H 3.419814 2.142901 1.086350 2.758008 3.540553 14 H 2.763738 2.143363 1.085821 2.547017 3.339966 15 H 3.579855 3.339966 2.547017 1.085821 2.143363 16 H 4.238252 3.540553 2.758008 1.086350 2.142901 6 7 8 9 10 6 C 0.000000 7 H 2.703542 0.000000 8 H 3.466577 2.442273 0.000000 9 H 2.125689 3.865009 3.313326 0.000000 10 H 1.085969 3.077574 4.120824 3.081245 0.000000 11 H 1.086153 2.708335 3.865009 2.442273 1.830694 12 H 2.508665 1.830694 3.081245 4.120824 2.259697 13 H 4.238252 4.288185 2.428524 3.882487 4.570019 14 H 3.579855 3.826810 3.076938 4.128796 3.477443 15 H 2.763738 4.565078 4.128796 3.076938 2.631241 16 H 3.419814 5.088127 3.882487 2.428524 3.824530 11 12 13 14 15 11 H 0.000000 12 H 3.077574 0.000000 13 H 5.088127 3.824530 0.000000 14 H 4.565078 2.631241 1.831286 0.000000 15 H 3.826810 3.477443 3.112683 2.287554 0.000000 16 H 4.288185 4.570019 2.769416 3.112683 1.831286 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 0.367728 -1.182481 1.131583 2 6 0 0.367728 0.175971 1.434145 3 6 0 -0.686070 1.029250 1.160254 4 6 0 -0.686070 1.029250 -1.160254 5 6 0 0.367728 0.175971 -1.434145 6 6 0 0.367728 -1.182481 -1.131583 7 1 0 1.244437 -1.783785 1.354167 8 1 0 1.331171 0.638129 1.656663 9 1 0 1.331171 0.638129 -1.656663 10 1 0 -0.571589 -1.727466 -1.129849 11 1 0 1.244437 -1.783785 -1.354167 12 1 0 -0.571589 -1.727466 1.129849 13 1 0 -0.597629 2.088474 1.384708 14 1 0 -1.702703 0.648206 1.143777 15 1 0 -1.702703 0.648206 -1.143777 16 1 0 -0.597629 2.088474 -1.384708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210622 3.4267284 2.2142281 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4538500248 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975401 0.000000 0.000000 -0.220437 Ang= -25.47 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542485543 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0102 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 0.001107283 0.001354446 -0.006035481 2 6 -0.002987853 -0.001027601 0.005366061 3 6 0.001119661 -0.001273042 -0.000045881 4 6 0.001119661 -0.001273042 0.000045881 5 6 -0.002987853 -0.001027601 -0.005366061 6 6 0.001107283 0.001354446 0.006035481 7 1 0.000140781 0.000298982 0.000054660 8 1 -0.000285679 0.000540276 -0.001965702 9 1 -0.000285679 0.000540276 0.001965702 10 1 0.000373667 0.000033491 0.000063035 11 1 0.000140781 0.000298982 -0.000054660 12 1 0.000373667 0.000033491 -0.000063035 13 1 0.000076250 -0.000228644 -0.000405573 14 1 0.000455891 0.000302092 -0.001419607 15 1 0.000455891 0.000302092 0.001419607 16 1 0.000076250 -0.000228644 0.000405573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035481 RMS 0.001916738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834540 RMS 0.000738620 Search for a saddle point. Step number 9 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04256 0.00197 0.00563 0.00664 0.01036 Eigenvalues --- 0.01241 0.01346 0.01693 0.02300 0.02573 Eigenvalues --- 0.02587 0.02810 0.02824 0.02978 0.03103 Eigenvalues --- 0.04170 0.04581 0.05257 0.05305 0.05356 Eigenvalues --- 0.05924 0.06050 0.06638 0.06814 0.09785 Eigenvalues --- 0.12244 0.12319 0.17671 0.32734 0.33741 Eigenvalues --- 0.37596 0.37737 0.38502 0.38619 0.38734 Eigenvalues --- 0.38799 0.38820 0.38867 0.40190 0.42245 Eigenvalues --- 0.46024 0.54824 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D34 D44 1 -0.53740 0.46599 -0.22992 0.14886 -0.14886 D16 D53 D20 D41 D40 1 0.14590 -0.14590 0.12847 -0.12847 0.11903 RFO step: Lambda0=2.311146650D-04 Lambda=-1.23877326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02509429 RMS(Int)= 0.00063454 Iteration 2 RMS(Cart)= 0.00053347 RMS(Int)= 0.00034234 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034234 ClnCor: largest displacement from symmetrization is 9.48D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63000 0.00265 0.00000 0.00211 0.00210 2.63211 R2 4.27676 -0.00283 0.00000 -0.08514 -0.08494 4.19182 R3 2.05253 0.00019 0.00000 0.00133 0.00133 2.05387 R4 2.05218 0.00037 0.00000 0.00147 0.00147 2.05365 R5 2.61411 0.00199 0.00000 0.01746 0.01747 2.63157 R6 2.06260 -0.00012 0.00000 -0.00074 -0.00074 2.06185 R7 4.38512 -0.00006 0.00000 -0.18773 -0.18802 4.19710 R8 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R9 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R10 2.61411 0.00199 0.00000 0.01746 0.01747 2.63157 R11 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R12 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R13 2.63000 0.00265 0.00000 0.00211 0.00210 2.63211 R14 2.06260 -0.00012 0.00000 -0.00074 -0.00074 2.06185 R15 2.05218 0.00037 0.00000 0.00147 0.00147 2.05365 R16 2.05253 0.00019 0.00000 0.00133 0.00133 2.05387 R17 4.27021 -0.00099 0.00000 -0.04954 -0.04975 4.22046 R18 4.32285 -0.00063 0.00000 -0.10018 -0.09988 4.22297 A1 1.78995 0.00066 0.00000 0.01221 0.01267 1.80262 A2 2.08957 0.00002 0.00000 0.00120 0.00102 2.09059 A3 2.08310 -0.00028 0.00000 -0.00562 -0.00584 2.07726 A4 1.77719 -0.00051 0.00000 0.00020 0.00015 1.77734 A5 1.56920 0.00045 0.00000 0.00867 0.00857 1.57777 A6 2.00498 -0.00005 0.00000 -0.00622 -0.00623 1.99875 A7 2.16402 -0.00209 0.00000 -0.02685 -0.02752 2.13649 A8 2.04611 0.00039 0.00000 0.00018 -0.00084 2.04527 A9 2.03936 0.00149 0.00000 0.00719 0.00589 2.04525 A10 1.77011 0.00020 0.00000 0.03108 0.03153 1.80164 A11 2.09267 0.00023 0.00000 -0.00139 -0.00199 2.09067 A12 2.09415 -0.00017 0.00000 -0.01586 -0.01660 2.07755 A13 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77825 A14 1.55562 -0.00014 0.00000 0.02135 0.02147 1.57709 A15 2.00592 0.00010 0.00000 -0.00684 -0.00716 1.99877 A16 1.77011 0.00020 0.00000 0.03108 0.03153 1.80164 A17 1.55562 -0.00014 0.00000 0.02135 0.02147 1.57709 A18 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77825 A19 2.09415 -0.00017 0.00000 -0.01586 -0.01660 2.07755 A20 2.09267 0.00023 0.00000 -0.00139 -0.00199 2.09067 A21 2.00592 0.00010 0.00000 -0.00684 -0.00716 1.99877 A22 2.16402 -0.00209 0.00000 -0.02685 -0.02752 2.13649 A23 2.03936 0.00149 0.00000 0.00719 0.00589 2.04525 A24 2.04611 0.00039 0.00000 0.00018 -0.00084 2.04527 A25 1.78995 0.00066 0.00000 0.01221 0.01267 1.80262 A26 1.56920 0.00045 0.00000 0.00867 0.00857 1.57777 A27 1.77719 -0.00051 0.00000 0.00020 0.00015 1.77734 A28 2.08310 -0.00028 0.00000 -0.00562 -0.00584 2.07726 A29 2.08957 0.00002 0.00000 0.00120 0.00102 2.09059 A30 2.00498 -0.00005 0.00000 -0.00622 -0.00623 1.99875 A31 1.57239 -0.00045 0.00000 -0.00867 -0.00857 1.56382 A32 1.57239 -0.00045 0.00000 -0.00867 -0.00857 1.56382 A33 1.58597 0.00014 0.00000 -0.02135 -0.02147 1.56450 A34 1.58597 0.00014 0.00000 -0.02135 -0.02147 1.56450 D1 1.16493 0.00031 0.00000 -0.03681 -0.03680 1.12814 D2 -1.69136 0.00090 0.00000 0.04234 0.04197 -1.64939 D3 3.11358 0.00014 0.00000 -0.02742 -0.02715 3.08643 D4 0.25729 0.00074 0.00000 0.05173 0.05162 0.30890 D5 -0.52956 -0.00054 0.00000 -0.05269 -0.05270 -0.58226 D6 2.89733 0.00005 0.00000 0.02646 0.02607 2.92340 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09652 0.00008 0.00000 0.00202 0.00204 -2.09449 D9 2.17197 0.00008 0.00000 0.00638 0.00642 2.17839 D10 -2.17197 -0.00008 0.00000 -0.00638 -0.00642 -2.17839 D11 2.01469 0.00000 0.00000 -0.00436 -0.00438 2.01030 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09652 -0.00008 0.00000 -0.00202 -0.00204 2.09449 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01469 0.00000 0.00000 0.00436 0.00438 -2.01030 D16 1.82195 0.00099 0.00000 0.01834 0.01872 1.84067 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79789 0.00036 0.00000 -0.00370 -0.00353 -1.80142 D19 -1.15526 -0.00005 0.00000 0.02778 0.02761 -1.12765 D20 -3.09358 0.00026 0.00000 0.00737 0.00716 -3.08642 D21 0.51438 -0.00014 0.00000 0.06757 0.06707 0.58145 D22 1.70204 -0.00081 0.00000 -0.05210 -0.05216 1.64988 D23 -0.23628 -0.00049 0.00000 -0.07252 -0.07261 -0.30889 D24 -2.91151 -0.00090 0.00000 -0.01232 -0.01269 -2.92420 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10235 -0.00019 0.00000 -0.00830 -0.00789 2.09446 D27 -2.16813 -0.00015 0.00000 -0.01051 -0.01034 -2.17847 D28 2.16813 0.00015 0.00000 0.01051 0.01034 2.17847 D29 -2.01270 -0.00004 0.00000 0.00221 0.00245 -2.01026 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.10235 0.00019 0.00000 0.00830 0.00789 -2.09446 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01270 0.00004 0.00000 -0.00221 -0.00245 2.01026 D34 -1.79247 -0.00013 0.00000 -0.04680 -0.04672 -1.83919 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79345 -0.00055 0.00000 0.00900 0.00867 1.80212 D37 1.15526 0.00005 0.00000 -0.02778 -0.02761 1.12765 D38 -1.70204 0.00081 0.00000 0.05210 0.05216 -1.64988 D39 -0.51438 0.00014 0.00000 -0.06757 -0.06707 -0.58145 D40 2.91151 0.00090 0.00000 0.01232 0.01269 2.92420 D41 3.09358 -0.00026 0.00000 -0.00737 -0.00716 3.08642 D42 0.23628 0.00049 0.00000 0.07252 0.07261 0.30889 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79247 0.00013 0.00000 0.04680 0.04672 1.83919 D45 -1.79345 0.00055 0.00000 -0.00900 -0.00867 -1.80212 D46 -1.16493 -0.00031 0.00000 0.03681 0.03680 -1.12814 D47 0.52956 0.00054 0.00000 0.05269 0.05270 0.58226 D48 -3.11358 -0.00014 0.00000 0.02742 0.02715 -3.08643 D49 1.69136 -0.00090 0.00000 -0.04234 -0.04197 1.64939 D50 -2.89733 -0.00005 0.00000 -0.02646 -0.02607 -2.92340 D51 -0.25729 -0.00074 0.00000 -0.05173 -0.05162 -0.30890 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82195 -0.00099 0.00000 -0.01834 -0.01872 -1.84067 D54 1.79789 -0.00036 0.00000 0.00370 0.00353 1.80142 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 0.002835 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.095132 0.001800 NO RMS Displacement 0.024973 0.001200 NO Predicted change in Energy=-5.711257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177086 1.220492 1.109108 2 6 0 -0.412827 -0.000012 1.429118 3 6 0 0.177149 -1.220530 1.110505 4 6 0 0.177149 -1.220530 -1.110505 5 6 0 -0.412827 -0.000012 -1.429118 6 6 0 0.177086 1.220492 -1.109108 7 1 0 -0.344974 2.147335 1.331994 8 1 0 -1.487473 0.000003 1.617810 9 1 0 -1.487473 0.000003 -1.617810 10 1 0 1.260876 1.300256 -1.116687 11 1 0 -0.344974 2.147335 -1.331994 12 1 0 1.260876 1.300256 1.116687 13 1 0 -0.344713 -2.147268 1.334366 14 1 0 1.260964 -1.300223 1.117350 15 1 0 1.260964 -1.300223 -1.117350 16 1 0 -0.344713 -2.147268 -1.334366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.441023 1.392569 0.000000 4 C 3.299284 2.878788 2.221010 0.000000 5 C 2.877537 2.858236 2.878788 1.392569 0.000000 6 C 2.218216 2.877537 3.299284 2.441023 1.392851 7 H 1.086859 2.150614 3.415287 4.192962 3.498492 8 H 2.125824 1.091086 2.125565 3.421165 3.230888 9 H 3.420005 3.230888 3.421165 2.125565 1.091086 10 H 2.476918 3.312566 3.534007 2.743877 2.142333 11 H 2.662812 3.498492 4.192962 3.415287 2.150614 12 H 1.086747 2.142333 2.743877 3.534007 3.312566 13 H 3.415380 2.150424 1.086875 2.666192 3.500313 14 H 2.743878 2.142270 1.086762 2.478778 3.313098 15 H 3.533541 3.313098 2.478778 1.086762 2.142270 16 H 4.193405 3.500313 2.666192 1.086875 2.150424 6 7 8 9 10 6 C 0.000000 7 H 2.662812 0.000000 8 H 3.420005 2.449088 0.000000 9 H 2.125824 3.823309 3.235621 0.000000 10 H 1.086747 3.048333 4.089199 3.081428 0.000000 11 H 1.086859 2.663989 3.823309 2.449088 1.828292 12 H 2.476918 1.828292 3.081428 4.089199 2.233373 13 H 4.193405 4.294603 2.448879 3.825182 4.524488 14 H 3.533541 3.809300 3.081388 4.089693 3.428324 15 H 2.743878 4.523713 4.089693 3.081388 2.600479 16 H 3.415380 5.055007 3.825182 2.448879 3.809294 11 12 13 14 15 11 H 0.000000 12 H 3.048333 0.000000 13 H 5.055007 3.809294 0.000000 14 H 4.523713 2.600479 1.828327 0.000000 15 H 3.809300 3.428324 3.050671 2.234699 0.000000 16 H 4.294603 4.524488 2.668733 3.050671 1.828327 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 -0.177416 -1.220496 1.109108 2 6 0 0.412528 -0.000007 1.429118 3 6 0 -0.177416 1.220526 1.110505 4 6 0 -0.177416 1.220526 -1.110505 5 6 0 0.412528 -0.000007 -1.429118 6 6 0 -0.177416 -1.220496 -1.109108 7 1 0 0.344619 -2.147353 1.331994 8 1 0 1.487174 -0.000050 1.617810 9 1 0 1.487174 -0.000050 -1.617810 10 1 0 -1.261208 -1.300232 -1.116687 11 1 0 0.344619 -2.147353 -1.331994 12 1 0 -1.261208 -1.300232 1.116687 13 1 0 0.344470 2.147250 1.334366 14 1 0 -1.261229 1.300247 1.117350 15 1 0 -1.261229 1.300247 -1.117350 16 1 0 0.344470 2.147250 -1.334366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391894 3.5453645 2.2712192 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8844574086 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975402 0.000000 0.000000 0.220435 Ang= 25.47 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543081032 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0102 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 -0.000066348 -0.000007054 -0.000592843 2 6 0.000137909 -0.000107729 0.000492660 3 6 -0.000090188 0.000100609 -0.000260474 4 6 -0.000090188 0.000100609 0.000260474 5 6 0.000137909 -0.000107729 -0.000492660 6 6 -0.000066348 -0.000007054 0.000592843 7 1 0.000017421 0.000016128 0.000038107 8 1 -0.000030170 0.000003151 -0.000178714 9 1 -0.000030170 0.000003151 0.000178714 10 1 0.000017960 0.000003034 0.000046781 11 1 0.000017421 0.000016128 -0.000038107 12 1 0.000017960 0.000003034 -0.000046781 13 1 0.000004629 -0.000014845 -0.000031610 14 1 0.000008787 0.000006705 -0.000114999 15 1 0.000008787 0.000006705 0.000114999 16 1 0.000004629 -0.000014845 0.000031610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592843 RMS 0.000178808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273409 RMS 0.000048575 Search for a saddle point. Step number 10 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03999 0.00197 0.00563 0.00602 0.01037 Eigenvalues --- 0.01241 0.01427 0.01617 0.02302 0.02573 Eigenvalues --- 0.02613 0.02812 0.02825 0.02989 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05342 0.05375 Eigenvalues --- 0.05962 0.06101 0.06734 0.06818 0.09798 Eigenvalues --- 0.12320 0.12378 0.17692 0.32740 0.33749 Eigenvalues --- 0.37596 0.37721 0.38519 0.38609 0.38735 Eigenvalues --- 0.38800 0.38820 0.38872 0.40195 0.42248 Eigenvalues --- 0.46033 0.54721 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D16 D53 1 -0.53843 0.47392 -0.23267 0.14790 -0.14790 D34 D44 D20 D41 D23 1 0.14283 -0.14283 0.12667 -0.12667 0.11044 RFO step: Lambda0=7.753689099D-07 Lambda=-2.69693089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393248 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 ClnCor: largest displacement from symmetrization is 5.99D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R2 4.19182 -0.00027 0.00000 -0.02220 -0.02220 4.16962 R3 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R4 2.05365 0.00002 0.00000 0.00020 0.00020 2.05386 R5 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R6 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R7 4.19710 -0.00016 0.00000 -0.03285 -0.03285 4.16425 R8 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R9 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R10 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R11 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R12 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R13 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R14 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R15 2.05365 0.00002 0.00000 0.00020 0.00020 2.05386 R16 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R17 4.22046 -0.00013 0.00000 -0.01516 -0.01516 4.20530 R18 4.22297 -0.00013 0.00000 -0.02069 -0.02068 4.20229 A1 1.80262 0.00003 0.00000 0.00371 0.00372 1.80634 A2 2.09059 0.00000 0.00000 -0.00100 -0.00102 2.08957 A3 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A4 1.77734 -0.00001 0.00000 0.00216 0.00216 1.77949 A5 1.57777 0.00003 0.00000 0.00171 0.00171 1.57948 A6 1.99875 -0.00001 0.00000 -0.00168 -0.00169 1.99706 A7 2.13649 -0.00005 0.00000 -0.00272 -0.00274 2.13375 A8 2.04527 0.00001 0.00000 -0.00068 -0.00071 2.04456 A9 2.04525 0.00001 0.00000 -0.00056 -0.00058 2.04467 A10 1.80164 0.00002 0.00000 0.00569 0.00570 1.80733 A11 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A12 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A13 1.77825 -0.00003 0.00000 0.00113 0.00113 1.77938 A14 1.57709 0.00001 0.00000 0.00296 0.00296 1.58006 A15 1.99877 0.00000 0.00000 -0.00179 -0.00180 1.99696 A16 1.80164 0.00002 0.00000 0.00569 0.00570 1.80733 A17 1.57709 0.00001 0.00000 0.00296 0.00296 1.58006 A18 1.77825 -0.00003 0.00000 0.00113 0.00113 1.77938 A19 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A20 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A21 1.99877 0.00000 0.00000 -0.00179 -0.00180 1.99696 A22 2.13649 -0.00005 0.00000 -0.00272 -0.00274 2.13375 A23 2.04525 0.00001 0.00000 -0.00056 -0.00058 2.04467 A24 2.04527 0.00001 0.00000 -0.00068 -0.00071 2.04456 A25 1.80262 0.00003 0.00000 0.00371 0.00372 1.80634 A26 1.57777 0.00003 0.00000 0.00171 0.00171 1.57948 A27 1.77734 -0.00001 0.00000 0.00216 0.00216 1.77949 A28 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A29 2.09059 0.00000 0.00000 -0.00100 -0.00102 2.08957 A30 1.99875 -0.00001 0.00000 -0.00168 -0.00169 1.99706 A31 1.56382 -0.00003 0.00000 -0.00171 -0.00171 1.56211 A32 1.56382 -0.00003 0.00000 -0.00171 -0.00171 1.56211 A33 1.56450 -0.00001 0.00000 -0.00296 -0.00296 1.56154 A34 1.56450 -0.00001 0.00000 -0.00296 -0.00296 1.56154 D1 1.12814 -0.00003 0.00000 -0.00896 -0.00896 1.11918 D2 -1.64939 0.00007 0.00000 0.00348 0.00348 -1.64591 D3 3.08643 -0.00001 0.00000 -0.00409 -0.00409 3.08234 D4 0.30890 0.00008 0.00000 0.00835 0.00834 0.31725 D5 -0.58226 -0.00008 0.00000 -0.01280 -0.01279 -0.59505 D6 2.92340 0.00002 0.00000 -0.00036 -0.00036 2.92304 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09449 0.00001 0.00000 0.00029 0.00029 -2.09420 D9 2.17839 0.00001 0.00000 0.00138 0.00138 2.17978 D10 -2.17839 -0.00001 0.00000 -0.00138 -0.00138 -2.17978 D11 2.01030 0.00000 0.00000 -0.00109 -0.00110 2.00921 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09449 -0.00001 0.00000 -0.00029 -0.00029 2.09420 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01030 0.00000 0.00000 0.00109 0.00110 -2.00921 D16 1.84067 0.00006 0.00000 0.00508 0.00508 1.84574 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80142 -0.00001 0.00000 -0.00300 -0.00300 -1.80442 D19 -1.12765 0.00003 0.00000 0.00797 0.00797 -1.11967 D20 -3.08642 0.00005 0.00000 0.00309 0.00310 -3.08333 D21 0.58145 0.00005 0.00000 0.01422 0.01421 0.59566 D22 1.64988 -0.00007 0.00000 -0.00449 -0.00449 1.64540 D23 -0.30889 -0.00005 0.00000 -0.00937 -0.00937 -0.31826 D24 -2.92420 -0.00005 0.00000 0.00175 0.00175 -2.92245 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09446 -0.00001 0.00000 -0.00049 -0.00049 2.09397 D27 -2.17847 -0.00001 0.00000 -0.00152 -0.00152 -2.17999 D28 2.17847 0.00001 0.00000 0.00152 0.00152 2.17999 D29 -2.01026 0.00000 0.00000 0.00102 0.00103 -2.00923 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09446 0.00001 0.00000 0.00049 0.00049 -2.09397 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01026 0.00000 0.00000 -0.00102 -0.00103 2.00923 D34 -1.83919 -0.00003 0.00000 -0.00795 -0.00795 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80212 -0.00003 0.00000 0.00243 0.00243 1.80454 D37 1.12765 -0.00003 0.00000 -0.00797 -0.00797 1.11967 D38 -1.64988 0.00007 0.00000 0.00449 0.00449 -1.64540 D39 -0.58145 -0.00005 0.00000 -0.01422 -0.01421 -0.59566 D40 2.92420 0.00005 0.00000 -0.00175 -0.00175 2.92245 D41 3.08642 -0.00005 0.00000 -0.00309 -0.00310 3.08333 D42 0.30889 0.00005 0.00000 0.00937 0.00937 0.31826 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.83919 0.00003 0.00000 0.00795 0.00795 1.84714 D45 -1.80212 0.00003 0.00000 -0.00243 -0.00243 -1.80454 D46 -1.12814 0.00003 0.00000 0.00896 0.00896 -1.11918 D47 0.58226 0.00008 0.00000 0.01280 0.01279 0.59505 D48 -3.08643 0.00001 0.00000 0.00409 0.00409 -3.08234 D49 1.64939 -0.00007 0.00000 -0.00348 -0.00348 1.64591 D50 -2.92340 -0.00002 0.00000 0.00036 0.00036 -2.92304 D51 -0.30890 -0.00008 0.00000 -0.00835 -0.00834 -0.31725 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84067 -0.00006 0.00000 -0.00508 -0.00508 -1.84574 D54 1.80142 0.00001 0.00000 0.00300 0.00300 1.80442 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 0.000273 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016426 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-1.315297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176616 1.220035 1.103233 2 6 0 -0.411962 -0.000024 1.428331 3 6 0 0.176611 -1.220051 1.101813 4 6 0 0.176611 -1.220051 -1.101813 5 6 0 -0.411962 -0.000024 -1.428331 6 6 0 0.176616 1.220035 -1.103233 7 1 0 -0.344679 2.146910 1.328445 8 1 0 -1.486934 -0.000005 1.615357 9 1 0 -1.486934 -0.000005 -1.615357 10 1 0 1.260462 1.300299 -1.112675 11 1 0 -0.344679 2.146910 -1.328445 12 1 0 1.260462 1.300299 1.112675 13 1 0 -0.344493 -2.147050 1.326897 14 1 0 1.260467 -1.300061 1.111877 15 1 0 1.260467 -1.300061 -1.111877 16 1 0 -0.344493 -2.147050 -1.326897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393075 0.000000 3 C 2.440086 1.393377 0.000000 4 C 3.288807 2.869933 2.203626 0.000000 5 C 2.871200 2.856663 2.869933 1.393377 0.000000 6 C 2.206466 2.871200 3.288807 2.440086 1.393075 7 H 1.086999 2.150309 3.414605 4.185012 3.494805 8 H 2.125598 1.091120 2.125941 3.411585 3.227941 9 H 3.412716 3.227941 3.411585 2.125941 1.091120 10 H 2.468079 3.308256 3.525742 2.743541 2.141841 11 H 2.654035 3.494805 4.185012 3.414605 2.150309 12 H 1.086855 2.141841 2.743541 3.525742 3.308256 13 H 3.414504 2.150480 1.086986 2.651322 3.493645 14 H 2.743299 2.141789 1.086851 2.466083 3.307533 15 H 3.525951 3.307533 2.466083 1.086851 2.141789 16 H 4.185015 3.493645 2.651322 1.086986 2.150480 6 7 8 9 10 6 C 0.000000 7 H 2.654035 0.000000 8 H 3.412716 2.448736 0.000000 9 H 2.125598 3.818371 3.230715 0.000000 10 H 1.086855 3.041759 4.084255 3.080855 0.000000 11 H 1.086999 2.656890 3.818371 2.448736 1.827507 12 H 2.468079 1.827507 3.080855 4.084255 2.225351 13 H 4.185015 4.293960 2.449119 3.817307 4.517921 14 H 3.525951 3.808543 3.080884 4.083646 3.422062 15 H 2.743299 4.518105 4.083646 3.080884 2.600361 16 H 3.414504 5.048656 3.817307 2.449119 3.808673 11 12 13 14 15 11 H 0.000000 12 H 3.041759 0.000000 13 H 5.048656 3.808673 0.000000 14 H 4.518105 2.600361 1.827435 0.000000 15 H 3.808543 3.422062 3.039885 2.223754 0.000000 16 H 4.293960 4.517921 2.653794 3.039885 1.827435 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 -0.176944 -1.220042 1.103233 2 6 0 0.411633 0.000018 1.428331 3 6 0 -0.176944 1.220044 1.101813 4 6 0 -0.176944 1.220044 -1.101813 5 6 0 0.411633 0.000018 -1.428331 6 6 0 -0.176944 -1.220042 -1.103233 7 1 0 0.344354 -2.146915 1.328445 8 1 0 1.486604 0.000002 1.615357 9 1 0 1.486604 0.000002 -1.615357 10 1 0 -1.260789 -1.300308 -1.112675 11 1 0 0.344354 -2.146915 -1.328445 12 1 0 -1.260789 -1.300308 1.112675 13 1 0 0.344158 2.147044 1.326897 14 1 0 -1.260799 1.300052 1.111877 15 1 0 -1.260799 1.300052 -1.111877 16 1 0 0.344158 2.147044 -1.326897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429097 3.5698920 2.2815356 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1841197459 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093121 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 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 -0.000004676 0.000002394 0.000188318 2 6 -0.000040477 0.000123634 0.000037784 3 6 0.000048153 -0.000092831 -0.000125530 4 6 0.000048153 -0.000092831 0.000125530 5 6 -0.000040477 0.000123634 -0.000037784 6 6 -0.000004676 0.000002394 -0.000188318 7 1 0.000007332 -0.000005666 0.000002470 8 1 -0.000007790 -0.000009239 -0.000018520 9 1 -0.000007790 -0.000009239 0.000018520 10 1 -0.000008354 -0.000005537 0.000021892 11 1 0.000007332 -0.000005666 -0.000002470 12 1 -0.000008354 -0.000005537 -0.000021892 13 1 0.000008969 0.000000071 0.000034386 14 1 -0.000003158 -0.000012827 0.000051725 15 1 -0.000003158 -0.000012827 -0.000051725 16 1 0.000008969 0.000000071 -0.000034386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188318 RMS 0.000059795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125319 RMS 0.000022862 Search for a saddle point. Step number 11 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03229 0.00197 0.00563 0.00625 0.00709 Eigenvalues --- 0.01241 0.01436 0.01729 0.02302 0.02524 Eigenvalues --- 0.02573 0.02812 0.02825 0.02944 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05289 0.05355 Eigenvalues --- 0.05909 0.06040 0.06622 0.06818 0.09798 Eigenvalues --- 0.12325 0.12378 0.17671 0.32740 0.33749 Eigenvalues --- 0.37596 0.37710 0.38519 0.38604 0.38735 Eigenvalues --- 0.38802 0.38820 0.38869 0.40212 0.42248 Eigenvalues --- 0.46033 0.54568 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D34 D44 1 -0.51605 0.50907 -0.17829 0.15631 -0.15631 D16 D53 D39 D21 D23 1 0.14852 -0.14852 0.11636 -0.11636 0.11103 RFO step: Lambda0=6.691641896D-07 Lambda=-5.83477636D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068017 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.82D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R2 4.16962 0.00012 0.00000 0.00063 0.00063 4.17024 R3 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R6 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R7 4.16425 -0.00002 0.00000 0.00598 0.00598 4.17023 R8 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R9 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R11 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R12 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R14 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R17 4.20530 0.00003 0.00000 0.00129 0.00129 4.20659 R18 4.20229 0.00002 0.00000 0.00430 0.00430 4.20659 A1 1.80634 -0.00001 0.00000 -0.00001 -0.00001 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A4 1.77949 0.00001 0.00000 -0.00007 -0.00007 1.77942 A5 1.57948 -0.00002 0.00000 0.00016 0.00016 1.57965 A6 1.99706 0.00000 0.00000 0.00006 0.00006 1.99712 A7 2.13375 0.00001 0.00000 0.00025 0.00025 2.13400 A8 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A9 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A10 1.80733 0.00001 0.00000 -0.00101 -0.00101 1.80632 A11 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A12 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A13 1.77938 0.00001 0.00000 0.00007 0.00007 1.77945 A14 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A15 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A16 1.80733 0.00001 0.00000 -0.00101 -0.00101 1.80632 A17 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A18 1.77938 0.00001 0.00000 0.00007 0.00007 1.77945 A19 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A20 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A21 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A22 2.13375 0.00001 0.00000 0.00025 0.00025 2.13400 A23 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A24 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A25 1.80634 -0.00001 0.00000 -0.00001 -0.00001 1.80632 A26 1.57948 -0.00002 0.00000 0.00016 0.00016 1.57965 A27 1.77949 0.00001 0.00000 -0.00007 -0.00007 1.77942 A28 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A29 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A30 1.99706 0.00000 0.00000 0.00006 0.00006 1.99712 A31 1.56211 0.00002 0.00000 -0.00016 -0.00016 1.56195 A32 1.56211 0.00002 0.00000 -0.00016 -0.00016 1.56195 A33 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 A34 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 D1 1.11918 -0.00001 0.00000 0.00120 0.00120 1.12038 D2 -1.64591 0.00000 0.00000 0.00054 0.00054 -1.64537 D3 3.08234 0.00000 0.00000 0.00110 0.00110 3.08344 D4 0.31725 0.00000 0.00000 0.00045 0.00045 0.31770 D5 -0.59505 0.00002 0.00000 0.00105 0.00105 -0.59400 D6 2.92304 0.00003 0.00000 0.00040 0.00040 2.92344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09420 0.00000 0.00000 0.00007 0.00007 -2.09413 D9 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D10 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D11 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00921 0.00000 0.00000 -0.00009 -0.00009 -2.00929 D16 1.84574 -0.00002 0.00000 0.00006 0.00006 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.11967 0.00000 0.00000 -0.00070 -0.00070 -1.12038 D20 -3.08333 -0.00002 0.00000 -0.00015 -0.00015 -3.08348 D21 0.59566 0.00001 0.00000 -0.00166 -0.00166 0.59400 D22 1.64540 0.00000 0.00000 -0.00003 -0.00003 1.64536 D23 -0.31826 -0.00002 0.00000 0.00052 0.00052 -0.31774 D24 -2.92245 0.00001 0.00000 -0.00099 -0.00099 -2.92344 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09397 0.00001 0.00000 0.00014 0.00014 2.09412 D27 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17977 D28 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17977 D29 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09397 -0.00001 0.00000 -0.00014 -0.00014 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D34 -1.84714 -0.00001 0.00000 0.00134 0.00134 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80454 0.00002 0.00000 -0.00010 -0.00010 1.80445 D37 1.11967 0.00000 0.00000 0.00070 0.00070 1.12038 D38 -1.64540 0.00000 0.00000 0.00003 0.00003 -1.64536 D39 -0.59566 -0.00001 0.00000 0.00166 0.00166 -0.59400 D40 2.92245 -0.00001 0.00000 0.00099 0.00099 2.92344 D41 3.08333 0.00002 0.00000 0.00015 0.00015 3.08348 D42 0.31826 0.00002 0.00000 -0.00052 -0.00052 0.31774 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00001 0.00000 -0.00134 -0.00134 1.84580 D45 -1.80454 -0.00002 0.00000 0.00010 0.00010 -1.80445 D46 -1.11918 0.00001 0.00000 -0.00120 -0.00120 -1.12038 D47 0.59505 -0.00002 0.00000 -0.00105 -0.00105 0.59400 D48 -3.08234 0.00000 0.00000 -0.00110 -0.00110 -3.08344 D49 1.64591 0.00000 0.00000 -0.00054 -0.00054 1.64537 D50 -2.92304 -0.00003 0.00000 -0.00040 -0.00040 -2.92344 D51 -0.31725 0.00000 0.00000 -0.00045 -0.00045 -0.31770 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84574 0.00002 0.00000 -0.00006 -0.00006 -1.84580 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 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 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy= 4.285028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176636 1.220140 1.103399 2 6 0 -0.412112 -0.000010 1.428513 3 6 0 0.176720 -1.220124 1.103395 4 6 0 0.176720 -1.220124 -1.103395 5 6 0 -0.412112 -0.000010 -1.428513 6 6 0 0.176636 1.220140 -1.103399 7 1 0 -0.344597 2.147048 1.328530 8 1 0 -1.487177 -0.000037 1.615028 9 1 0 -1.487177 -0.000037 -1.615028 10 1 0 1.260483 1.300237 -1.113017 11 1 0 -0.344597 2.147048 -1.328530 12 1 0 1.260483 1.300237 1.113017 13 1 0 -0.344438 -2.147068 1.328553 14 1 0 1.260573 -1.300133 1.113015 15 1 0 1.260573 -1.300133 -1.113015 16 1 0 -0.344438 -2.147068 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393235 0.000000 4 C 3.290111 2.871578 2.206791 0.000000 5 C 2.871580 2.857027 2.871578 1.393235 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226033 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 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 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422166 3.5667489 2.2801913 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421158099 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 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 -0.000001742 -0.000002007 0.000002215 2 6 0.000005696 -0.000000542 -0.000002796 3 6 -0.000001893 0.000004212 0.000001801 4 6 -0.000001893 0.000004212 -0.000001801 5 6 0.000005696 -0.000000542 0.000002796 6 6 -0.000001742 -0.000002007 -0.000002215 7 1 0.000000038 -0.000001055 -0.000000187 8 1 0.000000538 -0.000001015 -0.000001193 9 1 0.000000538 -0.000001015 0.000001193 10 1 -0.000000980 -0.000000728 0.000001431 11 1 0.000000038 -0.000001055 0.000000187 12 1 -0.000000980 -0.000000728 -0.000001431 13 1 -0.000000345 0.000000973 -0.000001265 14 1 -0.000001313 0.000000162 -0.000001214 15 1 -0.000001313 0.000000162 0.000001214 16 1 -0.000000345 0.000000973 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005696 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006700 RMS 0.000001276 Search for a saddle point. Step number 12 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 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03377 0.00197 0.00563 0.00634 0.00784 Eigenvalues --- 0.01241 0.01472 0.01682 0.02302 0.02470 Eigenvalues --- 0.02573 0.02812 0.02825 0.02917 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05288 0.05354 Eigenvalues --- 0.05878 0.06028 0.06621 0.06818 0.09798 Eigenvalues --- 0.12323 0.12378 0.17556 0.32740 0.33749 Eigenvalues --- 0.37596 0.37684 0.38511 0.38573 0.38735 Eigenvalues --- 0.38804 0.38820 0.38870 0.40228 0.42248 Eigenvalues --- 0.46033 0.54290 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D34 D44 1 -0.53046 0.49226 -0.18674 0.15320 -0.15320 D16 D53 D40 D24 D39 1 0.15093 -0.15093 0.11413 -0.11413 0.11367 RFO step: Lambda0=1.618802314D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17023 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00002 -0.00002 4.17021 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00005 -0.00005 4.20655 R18 4.20659 0.00000 0.00000 -0.00009 -0.00009 4.20650 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99712 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A14 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99712 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A33 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 A34 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12037 D2 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64536 D3 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08344 D4 0.31770 0.00000 0.00000 0.00000 0.00000 0.31770 D5 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59400 D6 2.92344 0.00000 0.00000 0.00002 0.00002 2.92346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80441 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00002 -0.00002 0.59399 D22 1.64536 0.00000 0.00000 -0.00001 -0.00001 1.64536 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09412 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64536 0.00000 0.00000 0.00001 0.00001 -1.64536 D39 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D47 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59400 D48 -3.08344 0.00000 0.00000 0.00001 0.00001 -3.08344 D49 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64536 D50 -2.92344 0.00000 0.00000 -0.00002 -0.00002 -2.92346 D51 -0.31770 0.00000 0.00000 0.00000 0.00000 -0.31770 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D54 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80441 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 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.642502D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5009 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1242 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -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 0.176636 1.220140 1.103399 2 6 0 -0.412112 -0.000010 1.428513 3 6 0 0.176720 -1.220124 1.103395 4 6 0 0.176720 -1.220124 -1.103395 5 6 0 -0.412112 -0.000010 -1.428513 6 6 0 0.176636 1.220140 -1.103399 7 1 0 -0.344597 2.147048 1.328530 8 1 0 -1.487177 -0.000037 1.615028 9 1 0 -1.487177 -0.000037 -1.615028 10 1 0 1.260483 1.300237 -1.113017 11 1 0 -0.344597 2.147048 -1.328530 12 1 0 1.260483 1.300237 1.113017 13 1 0 -0.344438 -2.147068 1.328553 14 1 0 1.260573 -1.300133 1.113015 15 1 0 1.260573 -1.300133 -1.113015 16 1 0 -0.344438 -2.147068 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393235 0.000000 4 C 3.290111 2.871578 2.206791 0.000000 5 C 2.871580 2.857027 2.871578 1.393235 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226033 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 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 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422166 3.5667489 2.2801913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64509 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566545 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566545 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092596 0.107707 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107707 5.092596 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566545 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566545 5.092598 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007180 4 C -0.007180 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020190 3 C -0.338315 4 C -0.338315 5 C -0.020190 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048437 Electronic spatial extent (au): = 605.5643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0205 YYZZ= -119.4807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421158099D+02 E-N=-9.924316305075D+02 KE= 2.321693693164D+02 Symmetry A' KE= 1.160491762550D+02 Symmetry A" KE= 1.161201930614D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|HD1311|09-Feb -2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,0.1766361948,1.2201399108,1.1033989529| C,-0.412112171,-0.0000097786,1.4285132639|C,0.1767196654,-1.2201236339 ,1.1033953273|C,0.1767196654,-1.2201236339,-1.1033953273|C,-0.41211217 1,-0.0000097786,-1.4285132639|C,0.1766361948,1.2201399108,-1.103398952 9|H,-0.3445968887,2.147048272,1.3285297732|H,-1.4871768112,-0.00003737 21,1.6150276302|H,-1.4871768112,-0.0000373721,-1.6150276302|H,1.260482 6101,1.3002367616,-1.1130167494|H,-0.3445968887,2.147048272,-1.3285297 732|H,1.2604826101,1.3002367616,1.1130167494|H,-0.3444376775,-2.147068 0418,1.3285530678|H,1.2605731462,-1.3001327874,1.1130150083|H,1.260573 1462,-1.3001327874,-1.1130150083|H,-0.3444376775,-2.1470680418,-1.3285 530678||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=5.053 e-009|RMSF=1.941e-006|Dipole=0.024109,0.0000079,0.|Quadrupole=1.692499 2,1.7241297,-3.4166289,-0.0000147,0.,0.|PG=CS [X(C6H10)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 17:43:14 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1766361948,1.2201399108,1.1033989529 C,0,-0.412112171,-0.0000097786,1.4285132639 C,0,0.1767196654,-1.2201236339,1.1033953273 C,0,0.1767196654,-1.2201236339,-1.1033953273 C,0,-0.412112171,-0.0000097786,-1.4285132639 C,0,0.1766361948,1.2201399108,-1.1033989529 H,0,-0.3445968887,2.147048272,1.3285297732 H,0,-1.4871768112,-0.0000373721,1.6150276302 H,0,-1.4871768112,-0.0000373721,-1.6150276302 H,0,1.2604826101,1.3002367616,-1.1130167494 H,0,-0.3445968887,2.147048272,-1.3285297732 H,0,1.2604826101,1.3002367616,1.1130167494 H,0,-0.3444376775,-2.1470680418,1.3285530678 H,0,1.2605731462,-1.3001327874,1.1130150083 H,0,1.2605731462,-1.3001327874,-1.1130150083 H,0,-0.3444376775,-2.1470680418,-1.3285530678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.226 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4946 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7248 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9534 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.507 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1466 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1475 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4947 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9389 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9548 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5071 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4264 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4947 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5071 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9548 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9389 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4264 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2692 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1475 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1466 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4946 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.507 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9534 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7248 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4264 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.493 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.493 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4929 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2727 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2028 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0339 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5005 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1241 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1241 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7567 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3857 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6703 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0338 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2725 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2049 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5009 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.984 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8918 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8918 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1242 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.984 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1242 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7568 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3873 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2725 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0338 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5009 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6703 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2049 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7568 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3873 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1929 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0339 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6684 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2727 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5005 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2028 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7567 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3857 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 0.176636 1.220140 1.103399 2 6 0 -0.412112 -0.000010 1.428513 3 6 0 0.176720 -1.220124 1.103395 4 6 0 0.176720 -1.220124 -1.103395 5 6 0 -0.412112 -0.000010 -1.428513 6 6 0 0.176636 1.220140 -1.103399 7 1 0 -0.344597 2.147048 1.328530 8 1 0 -1.487177 -0.000037 1.615028 9 1 0 -1.487177 -0.000037 -1.615028 10 1 0 1.260483 1.300237 -1.113017 11 1 0 -0.344597 2.147048 -1.328530 12 1 0 1.260483 1.300237 1.113017 13 1 0 -0.344438 -2.147068 1.328553 14 1 0 1.260573 -1.300133 1.113015 15 1 0 1.260573 -1.300133 -1.113015 16 1 0 -0.344438 -2.147068 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393235 0.000000 4 C 3.290111 2.871578 2.206791 0.000000 5 C 2.871580 2.857027 2.871578 1.393235 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226033 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 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 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422166 3.5667489 2.2801913 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421158099 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDTS_E_MODIFIED(boat)B3LYP(G).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') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64509 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566545 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566545 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092597 0.107707 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107707 5.092597 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566545 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566545 5.092598 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007180 4 C -0.007180 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020190 3 C -0.338315 4 C -0.338315 5 C -0.020190 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048437 APT charges: 1 1 C 0.081434 2 C -0.122057 3 C 0.081439 4 C 0.081439 5 C -0.122057 6 C 0.081434 7 H -0.008570 8 H 0.004156 9 H 0.004156 10 H -0.013913 11 H -0.008570 12 H -0.013913 13 H -0.008572 14 H -0.013915 15 H -0.013915 16 H -0.008572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058950 2 C -0.117901 3 C 0.058951 4 C 0.058951 5 C -0.117901 6 C 0.058950 Electronic spatial extent (au): = 605.5643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0205 YYZZ= -119.4807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421158099D+02 E-N=-9.924316311572D+02 KE= 2.321693694792D+02 Symmetry A' KE= 1.160491763288D+02 Symmetry A" KE= 1.161201931503D+02 Exact polarizability: 55.245 0.000 80.966 0.000 0.000 72.808 Approx polarizability: 81.666 0.000 140.162 0.000 0.000 124.898 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 --- -530.2991 -8.8419 -0.0006 0.0002 0.0008 15.5107 Low frequencies --- 17.6816 135.5926 261.6386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198097 1.2077665 4.5736097 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -530.2991 135.5364 261.6386 Red. masses -- 9.1569 2.2437 6.7691 Frc consts -- 1.5172 0.0243 0.2730 IR Inten -- 0.3357 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2749 384.8484 401.5865 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2750 2.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9214 437.0948 747.3868 Red. masses -- 2.0926 1.8399 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1510 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3573 783.0924 831.6080 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6584 1.6985 23.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8218 960.6316 981.8355 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3448 1012.9901 1020.0880 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2448 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3805 1040.7168 1079.9986 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6514 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2529 1284.8177 1286.6901 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9171 1.3414 2.1200 IR Inten -- 7.2176 0.8662 0.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9479 1305.2347 1447.6980 Red. masses -- 2.0197 1.2586 1.3210 Frc consts -- 1.9923 1.2634 1.6312 IR Inten -- 0.5671 0.0000 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1235 1542.4855 1556.7070 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.1959 1639.2568 3135.0917 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4948 6.2792 IR Inten -- 0.2024 0.0000 8.5564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.2963 3147.8691 3151.8464 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1783 6.2131 IR Inten -- 33.3417 0.0000 10.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.3377 3162.9701 3226.2021 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8472 IR Inten -- 31.5445 5.2459 0.0000 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 0.01 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 0.01 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 0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.33 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2980 3237.5109 3241.2864 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8460 6.8846 6.8975 IR Inten -- 1.2073 14.5864 48.4567 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 0.01 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 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 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 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -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 0.07 12 1 0.31 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 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 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 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27042 505.99055 791.48676 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) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44222 3.56675 2.28019 1 imaginary frequencies ignored. Zero-point vibrational energy 369540.0 (Joules/Mol) 88.32219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.01 376.44 488.14 553.71 577.79 (Kelvin) 581.15 628.88 1075.32 1106.93 1126.69 1196.50 1244.28 1382.13 1412.64 1423.44 1457.47 1467.68 1492.56 1497.36 1553.88 1555.68 1848.56 1851.26 1861.70 1877.94 2082.91 2100.79 2219.29 2239.75 2266.35 2358.52 4510.69 4515.30 4529.08 4534.80 4542.70 4550.80 4641.78 4643.36 4658.05 4663.48 Zero-point correction= 0.140750 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148029 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402343 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395064 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.297 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612576D-51 -51.212840 -117.921922 Total V=0 0.337053D+14 13.527698 31.148676 Vib (Bot) 0.145149D-63 -63.838185 -146.992852 Vib (Bot) 1 0.150201D+01 0.176672 0.406803 Vib (Bot) 2 0.741767D+00 -0.129733 -0.298720 Vib (Bot) 3 0.547550D+00 -0.261576 -0.602301 Vib (Bot) 4 0.468211D+00 -0.329558 -0.758836 Vib (Bot) 5 0.443315D+00 -0.353288 -0.813475 Vib (Bot) 6 0.439995D+00 -0.356552 -0.820992 Vib (Bot) 7 0.396413D+00 -0.401852 -0.925298 Vib (V=0) 0.798645D+01 0.902354 2.077747 Vib (V=0) 1 0.208304D+01 0.318698 0.733830 Vib (V=0) 2 0.139455D+01 0.144434 0.332571 Vib (V=0) 3 0.124149D+01 0.093944 0.216314 Vib (V=0) 4 0.118500D+01 0.073717 0.169741 Vib (V=0) 5 0.116823D+01 0.067527 0.155488 Vib (V=0) 6 0.116603D+01 0.066710 0.153604 Vib (V=0) 7 0.113808D+01 0.056172 0.129341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144393D+06 5.159547 11.880296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001742 -0.000001998 0.000002208 2 6 0.000005684 -0.000000534 -0.000002791 3 6 -0.000001906 0.000004215 0.000001806 4 6 -0.000001906 0.000004215 -0.000001806 5 6 0.000005684 -0.000000534 0.000002791 6 6 -0.000001742 -0.000001998 -0.000002208 7 1 0.000000041 -0.000001063 -0.000000188 8 1 0.000000545 -0.000001018 -0.000001193 9 1 0.000000545 -0.000001018 0.000001193 10 1 -0.000000981 -0.000000729 0.000001431 11 1 0.000000041 -0.000001063 0.000000188 12 1 -0.000000981 -0.000000729 -0.000001431 13 1 -0.000000346 0.000000967 -0.000001265 14 1 -0.000001297 0.000000160 -0.000001216 15 1 -0.000001297 0.000000160 0.000001216 16 1 -0.000000346 0.000000967 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005684 RMS 0.000001939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006695 RMS 0.000001275 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 --- -0.03039 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01006 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02633 0.02653 0.02869 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05757 0.05827 0.06284 0.06346 0.09648 Eigenvalues --- 0.12038 0.12238 0.16239 0.30649 0.31630 Eigenvalues --- 0.34589 0.34926 0.35774 0.35991 0.35997 Eigenvalues --- 0.36082 0.36112 0.36372 0.37294 0.39965 Eigenvalues --- 0.42965 0.51424 Eigenvectors required to have negative eigenvalues: R7 R2 D16 D53 D34 1 0.51637 -0.51635 0.15727 -0.15727 0.15727 D44 D6 D50 D40 D24 1 -0.15727 -0.11624 0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 65.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00001 -0.00001 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00006 -0.00006 4.20653 R18 4.20659 0.00000 0.00000 -0.00006 -0.00006 4.20653 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A10 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A14 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80632 A17 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A33 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A34 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64537 0.00000 0.00000 0.00002 0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31770 0.00000 0.00000 0.00002 0.00002 0.31772 D5 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D22 1.64536 0.00000 0.00000 -0.00001 -0.00001 1.64535 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64536 0.00000 0.00000 0.00001 0.00001 -1.64535 D39 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D47 0.59400 0.00000 0.00000 -0.00002 -0.00002 0.59399 D48 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D49 1.64537 0.00000 0.00000 -0.00002 -0.00002 1.64535 D50 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31770 0.00000 0.00000 -0.00002 -0.00002 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 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 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.328328D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5009 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1242 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! 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0,-0.00000016,0.00000122,0.00000130,-0.00000016,-0.00000122,0.00000035 ,-0.00000097,-0.00000127|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 17:44:10 2014.