Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 0.00082 1.31767 -0.40187 H 0.00091 1.66376 -1.43274 C 1.22454 0.89403 0.17181 H 2.13883 1.16893 -0.35992 H 1.34555 1.04822 1.24993 C -1.22324 0.89541 0.17208 H -1.3438 1.04902 1.25022 H -2.13734 1.17189 -0.35916 C -0.00086 -1.31768 -0.40186 H -0.00087 -1.66368 -1.43274 C 1.22333 -0.89549 0.17205 H 2.13737 -1.17176 -0.35941 H 1.34382 -1.04951 1.25022 C -1.22459 -0.89393 0.17175 H -1.34563 -1.04819 1.24983 H -2.13887 -1.16874 -0.35998 Add virtual bond connecting atoms C11 and C3 Dist= 3.38D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4164 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4163 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0958 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.7895 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0957 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.7893 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0874 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4164 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4164 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0928 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0958 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6266 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.6281 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.563 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.7777 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 116.8613 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 107.3721 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 110.5444 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 104.6068 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 98.0857 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 116.875 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 116.7752 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 107.3804 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 110.5375 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 98.0647 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 104.6121 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.6184 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.6284 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.5683 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 107.3735 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 104.6063 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 98.0835 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 116.7752 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 116.8605 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 110.5489 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 107.3735 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 98.0875 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 104.6078 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 116.8573 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 116.7799 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.5429 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 14.9089 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 149.0338 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -102.0823 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 174.4868 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -51.3883 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 57.4956 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -149.0726 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -14.9456 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 102.057 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 51.3498 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -174.5232 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -57.5206 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 0.015 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 124.7181 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -121.4922 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -124.6905 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 0.0125 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 113.8023 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 121.5236 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -113.7733 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 0.0164 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 0.0245 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 121.5299 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -124.6849 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -121.4927 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 0.0127 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 113.7978 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 124.7347 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -113.7599 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 0.0252 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 102.0602 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -14.9298 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -149.0581 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -57.5098 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -174.4999 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 51.3719 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -102.0791 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 149.0359 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 14.9158 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 57.4889 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -51.3961 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 174.4838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000817 1.317672 -0.401874 2 1 0 0.000911 1.663761 -1.432740 3 6 0 1.224541 0.894028 0.171810 4 1 0 2.138830 1.168925 -0.359917 5 1 0 1.345553 1.048219 1.249927 6 6 0 -1.223236 0.895410 0.172075 7 1 0 -1.343803 1.049022 1.250218 8 1 0 -2.137344 1.171885 -0.359159 9 6 0 -0.000859 -1.317679 -0.401858 10 1 0 -0.000868 -1.663683 -1.432737 11 6 0 1.223329 -0.895488 0.172052 12 1 0 2.137373 -1.171761 -0.359408 13 1 0 1.343820 -1.049505 1.250220 14 6 0 -1.224588 -0.893931 0.171752 15 1 0 -1.345629 -1.048192 1.249833 16 1 0 -2.138866 -1.168744 -0.359976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 C 1.416364 2.159708 0.000000 4 H 2.143592 2.442644 1.092807 0.000000 5 H 2.146943 3.063275 1.095790 1.798737 0.000000 6 C 1.416343 2.159706 2.447777 3.414867 2.789945 7 H 2.146994 3.063401 2.789871 3.838703 2.689356 8 H 2.143551 2.442673 3.414880 4.276175 3.838622 9 C 2.635352 3.154632 2.592749 3.280736 3.184131 10 H 3.154546 3.327444 3.258540 3.708493 4.045238 11 C 2.592683 3.258745 1.789516 2.320115 2.225927 12 H 3.280846 3.709002 2.320116 2.340687 2.853988 13 H 3.183803 4.045181 2.225874 2.854122 2.097725 14 C 2.592653 3.258532 3.032331 3.981285 3.397062 15 H 3.184080 4.045251 3.397076 4.432647 3.411363 16 H 3.280589 3.708443 3.981247 4.874770 4.432594 6 7 8 9 10 6 C 0.000000 7 H 1.095685 0.000000 8 H 1.092814 1.798582 0.000000 9 C 2.592560 3.183414 3.280902 0.000000 10 H 3.258614 4.044810 3.709117 1.087396 0.000000 11 C 3.031995 3.396134 3.981248 1.416423 2.159660 12 H 3.981126 4.431857 4.875026 2.143625 2.442560 13 H 3.396302 3.409858 4.432062 2.146961 3.063276 14 C 1.789342 2.225392 2.320040 1.416370 2.159721 15 H 2.225788 2.097215 2.853841 2.146884 3.063232 16 H 2.319954 2.853653 2.340630 2.143597 2.442707 11 12 13 14 15 11 C 0.000000 12 H 1.092819 0.000000 13 H 1.095758 1.798770 0.000000 14 C 2.447918 3.414982 2.789985 0.000000 15 H 2.790067 3.838780 2.689449 1.095767 0.000000 16 H 3.414978 4.276240 3.838756 1.092777 1.798678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000814 1.317672 -0.401874 2 1 0 0.000907 1.663761 -1.432740 3 6 0 1.224539 0.894031 0.171810 4 1 0 2.138827 1.168930 -0.359917 5 1 0 1.345551 1.048222 1.249927 6 6 0 -1.223238 0.895407 0.172075 7 1 0 -1.343805 1.049019 1.250218 8 1 0 -2.137347 1.171880 -0.359159 9 6 0 -0.000856 -1.317679 -0.401858 10 1 0 -0.000864 -1.663683 -1.432737 11 6 0 1.223331 -0.895485 0.172052 12 1 0 2.137376 -1.171756 -0.359408 13 1 0 1.343822 -1.049502 1.250220 14 6 0 -1.224586 -0.893934 0.171752 15 1 0 -1.345627 -1.048195 1.249833 16 1 0 -2.138863 -1.168749 -0.359976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172763 4.4382404 2.6151327 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6499730192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.33D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.536015182 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.15D-01 1.69D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.73D-02 3.95D-02. 45 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.03D-04 2.38D-03. 45 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.23D-07 8.01D-05. 45 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 2.15D-10 2.97D-06. 29 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.75D-13 9.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 254 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18403 -10.18402 -10.18399 -10.18398 -10.16211 Alpha occ. eigenvalues -- -10.16208 -0.81697 -0.73668 -0.71692 -0.62015 Alpha occ. eigenvalues -- -0.57807 -0.50873 -0.48602 -0.44284 -0.42813 Alpha occ. eigenvalues -- -0.40762 -0.38497 -0.37401 -0.33985 -0.33002 Alpha occ. eigenvalues -- -0.32386 -0.29839 -0.15690 Alpha virt. eigenvalues -- -0.04608 0.08684 0.11560 0.11787 0.12151 Alpha virt. eigenvalues -- 0.14532 0.15948 0.17223 0.18356 0.20482 Alpha virt. eigenvalues -- 0.22427 0.23961 0.24687 0.25938 0.29854 Alpha virt. eigenvalues -- 0.37994 0.40409 0.48893 0.50554 0.55883 Alpha virt. eigenvalues -- 0.56145 0.57757 0.59370 0.60001 0.62111 Alpha virt. eigenvalues -- 0.62136 0.66273 0.67412 0.74178 0.74950 Alpha virt. eigenvalues -- 0.76300 0.79147 0.80023 0.83810 0.83860 Alpha virt. eigenvalues -- 0.84295 0.84459 0.86468 0.88481 0.88710 Alpha virt. eigenvalues -- 0.90424 0.93147 0.93527 0.95266 1.15635 Alpha virt. eigenvalues -- 1.17866 1.20227 1.24934 1.32574 1.34023 Alpha virt. eigenvalues -- 1.35327 1.53576 1.56525 1.56540 1.57830 Alpha virt. eigenvalues -- 1.60910 1.66617 1.70536 1.71248 1.72303 Alpha virt. eigenvalues -- 1.82368 1.85675 1.93311 1.95173 1.97305 Alpha virt. eigenvalues -- 1.98511 2.03724 2.06614 2.07649 2.14564 Alpha virt. eigenvalues -- 2.18174 2.20540 2.21876 2.22337 2.27505 Alpha virt. eigenvalues -- 2.29016 2.30150 2.34002 2.34972 2.38102 Alpha virt. eigenvalues -- 2.41545 2.41709 2.44230 2.44838 2.51704 Alpha virt. eigenvalues -- 2.52499 2.55979 2.56959 2.58932 2.61455 Alpha virt. eigenvalues -- 2.62305 2.67244 2.72840 2.79668 2.80771 Alpha virt. eigenvalues -- 2.84060 2.86102 2.89737 2.98631 2.98775 Alpha virt. eigenvalues -- 3.11136 3.18308 3.26440 3.28476 3.35242 Alpha virt. eigenvalues -- 3.36967 3.42757 3.45105 3.49857 3.59433 Alpha virt. eigenvalues -- 3.67587 4.20103 4.40327 4.45299 4.56680 Alpha virt. eigenvalues -- 4.68563 4.73067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878492 0.392819 0.554743 -0.024742 -0.032492 0.554773 2 H 0.392819 0.643481 -0.051682 -0.008538 0.005728 -0.051676 3 C 0.554743 -0.051682 5.033569 0.372803 0.389823 -0.043556 4 H -0.024742 -0.008538 0.372803 0.614051 -0.042232 0.005508 5 H -0.032492 0.005728 0.389823 -0.042232 0.617257 -0.006856 6 C 0.554773 -0.051676 -0.043556 0.005508 -0.006856 5.033496 7 H -0.032488 0.005728 -0.006851 -0.000136 0.003548 0.389840 8 H -0.024733 -0.008536 0.005508 -0.000223 -0.000137 0.372815 9 C -0.111082 -0.002967 -0.063145 0.002023 -0.003184 -0.063175 10 H -0.002967 -0.000853 0.001087 0.000116 -0.000197 0.001089 11 C -0.063172 0.001090 0.133038 -0.018339 -0.032945 -0.030617 12 H 0.002025 0.000116 -0.018344 -0.008651 0.003344 0.000313 13 H -0.003188 -0.000197 -0.032948 0.003346 -0.017914 0.001688 14 C -0.063166 0.001087 -0.030621 0.000313 0.001686 0.133067 15 H -0.003182 -0.000197 0.001687 -0.000008 -0.000730 -0.032960 16 H 0.002024 0.000116 0.000313 0.000002 -0.000008 -0.018348 7 8 9 10 11 12 1 C -0.032488 -0.024733 -0.111082 -0.002967 -0.063172 0.002025 2 H 0.005728 -0.008536 -0.002967 -0.000853 0.001090 0.000116 3 C -0.006851 0.005508 -0.063145 0.001087 0.133038 -0.018344 4 H -0.000136 -0.000223 0.002023 0.000116 -0.018339 -0.008651 5 H 0.003548 -0.000137 -0.003184 -0.000197 -0.032945 0.003344 6 C 0.389840 0.372815 -0.063175 0.001089 -0.030617 0.000313 7 H 0.617302 -0.042241 -0.003191 -0.000197 0.001690 -0.000008 8 H -0.042241 0.614049 0.002026 0.000116 0.000313 0.000002 9 C -0.003191 0.002026 4.878577 0.392818 0.554736 -0.024735 10 H -0.000197 0.000116 0.392818 0.643490 -0.051683 -0.008537 11 C 0.001690 0.000313 0.554736 -0.051683 5.033575 0.372813 12 H -0.000008 0.000002 -0.024735 -0.008537 0.372813 0.614024 13 H -0.000732 -0.000008 -0.032505 0.005729 0.389818 -0.042225 14 C -0.032984 -0.018349 0.554723 -0.051681 -0.043548 0.005506 15 H -0.017933 0.003345 -0.032496 0.005729 -0.006852 -0.000137 16 H 0.003350 -0.008655 -0.024736 -0.008538 0.005507 -0.000223 13 14 15 16 1 C -0.003188 -0.063166 -0.003182 0.002024 2 H -0.000197 0.001087 -0.000197 0.000116 3 C -0.032948 -0.030621 0.001687 0.000313 4 H 0.003346 0.000313 -0.000008 0.000002 5 H -0.017914 0.001686 -0.000730 -0.000008 6 C 0.001688 0.133067 -0.032960 -0.018348 7 H -0.000732 -0.032984 -0.017933 0.003350 8 H -0.000008 -0.018349 0.003345 -0.008655 9 C -0.032505 0.554723 -0.032496 -0.024736 10 H 0.005729 -0.051681 0.005729 -0.008538 11 C 0.389818 -0.043548 -0.006852 0.005507 12 H -0.042225 0.005506 -0.000137 -0.000223 13 H 0.617278 -0.006847 0.003548 -0.000137 14 C -0.006847 5.033595 0.389834 0.372810 15 H 0.003548 0.389834 0.617281 -0.042234 16 H -0.000137 0.372810 -0.042234 0.614035 Mulliken charges: 1 1 C -0.023666 2 H 0.074479 3 C -0.245423 4 H 0.104708 5 H 0.115309 6 C -0.245401 7 H 0.115304 8 H 0.104709 9 C -0.023688 10 H 0.074476 11 C -0.245423 12 H 0.104719 13 H 0.115293 14 C -0.245425 15 H 0.115306 16 H 0.104723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050813 3 C -0.025407 6 C -0.025388 9 C 0.050788 11 C -0.025411 14 C -0.025397 APT charges: 1 1 C -0.450232 2 H 0.413709 3 C -0.826452 4 H 0.462331 5 H 0.382403 6 C -0.826441 7 H 0.382287 8 H 0.462398 9 C -0.450243 10 H 0.413686 11 C -0.826422 12 H 0.462373 13 H 0.382303 14 C -0.826424 15 H 0.382385 16 H 0.462338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036523 3 C 0.018282 6 C 0.018245 9 C -0.036556 11 C 0.018253 14 C 0.018300 Electronic spatial extent (au): = 550.9757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.1988 Tot= 0.1988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4286 YY= -43.1971 ZZ= -35.8642 XY= -0.0049 XZ= -0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7347 YY= -5.0338 ZZ= 2.2991 XY= -0.0049 XZ= -0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0010 ZZZ= 1.8454 XYY= 0.0002 XXY= 0.0004 XXZ= -0.9225 XZZ= 0.0000 YZZ= -0.0002 YYZ= -2.0301 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.0184 YYYY= -352.6572 ZZZZ= -94.2087 XXXY= -0.0155 XXXZ= -0.0032 YYYX= -0.0264 YYYZ= -0.0028 ZZZX= -0.0009 ZZZY= -0.0012 XXYY= -109.4487 XXZZ= -69.9340 YYZZ= -65.5992 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= 0.0023 N-N= 2.346499730192D+02 E-N=-1.011632042555D+03 KE= 2.323891383812D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.063 0.035 168.060 0.001 -0.002 81.802 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046036 0.040098421 0.014052988 2 1 -0.000010420 -0.008331692 -0.003672786 3 6 0.000477452 0.018719514 -0.001985783 4 1 -0.002726679 0.003176402 0.000757281 5 1 -0.002797879 0.000262881 -0.003964612 6 6 -0.000492559 0.018726966 -0.002018172 7 1 0.002812102 0.000316906 -0.003905768 8 1 0.002733457 0.003156846 0.000751064 9 6 0.000027944 -0.040080967 0.014046561 10 1 -0.000001039 0.008331455 -0.003686491 11 6 0.000407870 -0.018741153 -0.002001975 12 1 -0.002737513 -0.003167084 0.000765978 13 1 -0.002791124 -0.000272871 -0.003947466 14 6 -0.000456073 -0.018738129 -0.001983834 15 1 0.002793834 -0.000269498 -0.003950592 16 1 0.002714590 -0.003187997 0.000743606 ------------------------------------------------------------------- Cartesian Forces: Max 0.040098421 RMS 0.010568676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038078236 RMS 0.006881575 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03130 0.00105 0.00496 0.00640 0.00879 Eigenvalues --- 0.01247 0.03110 0.03126 0.03600 0.04120 Eigenvalues --- 0.04495 0.04999 0.05165 0.05476 0.05915 Eigenvalues --- 0.05939 0.06131 0.06257 0.07478 0.07989 Eigenvalues --- 0.09645 0.11411 0.11419 0.11983 0.12343 Eigenvalues --- 0.14344 0.15398 0.24285 0.32713 0.32766 Eigenvalues --- 0.33482 0.33786 0.34110 0.34179 0.34312 Eigenvalues --- 0.34515 0.34999 0.35366 0.35511 0.38284 Eigenvalues --- 0.39345 0.45020 Eigenvectors required to have negative eigenvalues: R6 R9 D2 D38 D33 1 0.50322 -0.50290 0.14721 -0.14710 -0.14707 D7 D5 D36 D41 D10 1 0.14703 0.14531 -0.14521 -0.14514 0.14511 RFO step: Lambda0=3.388717550D-09 Lambda=-2.30084420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.03435739 RMS(Int)= 0.00062220 Iteration 2 RMS(Cart)= 0.00070750 RMS(Int)= 0.00014940 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00083 0.00000 0.00383 0.00383 2.05874 R2 2.67654 -0.00173 0.00000 -0.01407 -0.01407 2.66247 R3 2.67650 -0.00172 0.00000 -0.01413 -0.01413 2.66237 R4 2.06511 -0.00185 0.00000 -0.00514 -0.00514 2.05996 R5 2.07074 -0.00417 0.00000 -0.01077 -0.01077 2.05998 R6 3.38170 0.03805 0.00000 0.20282 0.20282 3.58451 R7 2.07054 -0.00411 0.00000 -0.01062 -0.01062 2.05992 R8 2.06512 -0.00185 0.00000 -0.00515 -0.00515 2.05996 R9 3.38137 0.03808 0.00000 0.20325 0.20325 3.58462 R10 2.05488 0.00084 0.00000 0.00385 0.00385 2.05873 R11 2.67665 -0.00177 0.00000 -0.01416 -0.01416 2.66249 R12 2.67655 -0.00172 0.00000 -0.01415 -0.01415 2.66240 R13 2.06513 -0.00186 0.00000 -0.00516 -0.00516 2.05997 R14 2.07068 -0.00415 0.00000 -0.01072 -0.01072 2.05996 R15 2.07070 -0.00416 0.00000 -0.01074 -0.01074 2.05996 R16 2.06505 -0.00183 0.00000 -0.00510 -0.00510 2.05995 A1 2.07042 0.00403 0.00000 -0.01122 -0.01176 2.05867 A2 2.07045 0.00403 0.00000 -0.01122 -0.01175 2.05870 A3 2.08677 -0.01089 0.00000 0.00402 0.00358 2.09035 A4 2.03816 -0.00309 0.00000 0.00537 0.00530 2.04345 A5 2.03962 -0.00268 0.00000 0.00241 0.00225 2.04186 A6 1.87400 0.00673 0.00000 0.00347 0.00356 1.87756 A7 1.92936 0.00145 0.00000 0.01539 0.01519 1.94456 A8 1.82573 0.00196 0.00000 -0.00417 -0.00422 1.82152 A9 1.71192 -0.00322 0.00000 -0.03127 -0.03132 1.68060 A10 2.03985 -0.00270 0.00000 0.00229 0.00212 2.04198 A11 2.03811 -0.00309 0.00000 0.00548 0.00541 2.04352 A12 1.87414 0.00671 0.00000 0.00334 0.00343 1.87757 A13 1.92924 0.00145 0.00000 0.01548 0.01528 1.94453 A14 1.71155 -0.00319 0.00000 -0.03116 -0.03121 1.68034 A15 1.82583 0.00197 0.00000 -0.00425 -0.00430 1.82152 A16 2.07028 0.00404 0.00000 -0.01113 -0.01167 2.05861 A17 2.07046 0.00402 0.00000 -0.01125 -0.01178 2.05867 A18 2.08686 -0.01090 0.00000 0.00398 0.00354 2.09040 A19 1.87402 0.00674 0.00000 0.00347 0.00355 1.87757 A20 1.82572 0.00196 0.00000 -0.00418 -0.00423 1.82149 A21 1.71188 -0.00322 0.00000 -0.03124 -0.03129 1.68059 A22 2.03811 -0.00310 0.00000 0.00541 0.00533 2.04344 A23 2.03960 -0.00267 0.00000 0.00241 0.00224 2.04184 A24 1.92944 0.00145 0.00000 0.01535 0.01515 1.94459 A25 1.87402 0.00674 0.00000 0.00343 0.00352 1.87754 A26 1.71195 -0.00322 0.00000 -0.03140 -0.03145 1.68050 A27 1.82575 0.00197 0.00000 -0.00419 -0.00424 1.82151 A28 2.03954 -0.00268 0.00000 0.00251 0.00234 2.04188 A29 2.03819 -0.00310 0.00000 0.00539 0.00531 2.04350 A30 1.92934 0.00145 0.00000 0.01543 0.01523 1.94457 D1 0.26021 0.00633 0.00000 0.04916 0.04910 0.30931 D2 2.60113 0.00181 0.00000 0.08367 0.08366 2.68479 D3 -1.78167 0.00083 0.00000 0.04868 0.04864 -1.73303 D4 3.04537 -0.00156 0.00000 -0.01008 -0.01006 3.03531 D5 -0.89690 -0.00608 0.00000 0.02443 0.02451 -0.87239 D6 1.00349 -0.00706 0.00000 -0.01056 -0.01051 0.99297 D7 -2.60181 -0.00178 0.00000 -0.08356 -0.08356 -2.68536 D8 -0.26085 -0.00631 0.00000 -0.04890 -0.04884 -0.30969 D9 1.78123 -0.00081 0.00000 -0.04856 -0.04853 1.73270 D10 0.89622 0.00611 0.00000 -0.02432 -0.02440 0.87182 D11 -3.04600 0.00158 0.00000 0.01034 0.01031 -3.03569 D12 -1.00392 0.00708 0.00000 0.01067 0.01063 -0.99330 D13 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D14 2.17674 0.00106 0.00000 0.00586 0.00578 2.18252 D15 -2.12044 0.00201 0.00000 0.01027 0.01023 -2.11020 D16 -2.17626 -0.00105 0.00000 -0.00583 -0.00576 -2.18202 D17 0.00022 0.00000 0.00000 0.00003 0.00002 0.00024 D18 1.98622 0.00096 0.00000 0.00444 0.00448 1.99070 D19 2.12099 -0.00201 0.00000 -0.01028 -0.01025 2.11074 D20 -1.98572 -0.00096 0.00000 -0.00443 -0.00446 -1.99018 D21 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D22 0.00043 0.00000 0.00000 -0.00007 -0.00007 0.00036 D23 2.12110 -0.00202 0.00000 -0.01032 -0.01028 2.11082 D24 -2.17616 -0.00105 0.00000 -0.00588 -0.00580 -2.18197 D25 -2.12045 0.00203 0.00000 0.01034 0.01031 -2.11014 D26 0.00022 0.00001 0.00000 0.00009 0.00009 0.00031 D27 1.98615 0.00097 0.00000 0.00453 0.00457 1.99072 D28 2.17703 0.00105 0.00000 0.00577 0.00570 2.18273 D29 -1.98549 -0.00096 0.00000 -0.00448 -0.00451 -1.99000 D30 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00040 D31 1.78129 -0.00082 0.00000 -0.04859 -0.04856 1.73273 D32 -0.26057 -0.00632 0.00000 -0.04906 -0.04901 -0.30958 D33 -2.60155 -0.00179 0.00000 -0.08355 -0.08354 -2.68510 D34 -1.00374 0.00707 0.00000 0.01058 0.01053 -0.99320 D35 -3.04560 0.00156 0.00000 0.01011 0.01008 -3.03551 D36 0.89661 0.00609 0.00000 -0.02437 -0.02445 0.87216 D37 -1.78162 0.00082 0.00000 0.04861 0.04857 -1.73304 D38 2.60117 0.00180 0.00000 0.08373 0.08373 2.68490 D39 0.26033 0.00633 0.00000 0.04903 0.04897 0.30930 D40 1.00337 -0.00706 0.00000 -0.01054 -0.01050 0.99287 D41 -0.89703 -0.00608 0.00000 0.02458 0.02466 -0.87237 D42 3.04532 -0.00155 0.00000 -0.01012 -0.01010 3.03522 Item Value Threshold Converged? Maximum Force 0.038078 0.000450 NO RMS Force 0.006882 0.000300 NO Maximum Displacement 0.106232 0.001800 NO RMS Displacement 0.034943 0.001200 NO Predicted change in Energy=-1.254346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000837 1.373888 -0.393220 2 1 0 0.000928 1.676171 -1.439880 3 6 0 1.219367 0.947674 0.171212 4 1 0 2.132989 1.217458 -0.358691 5 1 0 1.334107 1.067163 1.248643 6 6 0 -1.218050 0.949195 0.171449 7 1 0 -1.332319 1.068269 1.248946 8 1 0 -2.131510 1.220387 -0.358016 9 6 0 -0.000865 -1.373881 -0.393255 10 1 0 -0.000902 -1.676100 -1.439931 11 6 0 1.218091 -0.949167 0.171406 12 1 0 2.131487 -1.220262 -0.358223 13 1 0 1.332374 -1.068583 1.248888 14 6 0 -1.219385 -0.947703 0.171129 15 1 0 -1.334161 -1.067155 1.248553 16 1 0 -2.133008 -1.217414 -0.358793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089437 0.000000 3 C 1.408920 2.147305 0.000000 4 H 2.138162 2.434147 1.090086 0.000000 5 H 2.137149 3.062093 1.090093 1.801201 0.000000 6 C 1.408865 2.147273 2.437417 3.403304 2.772683 7 H 2.137151 3.062169 2.772571 3.822972 2.666426 8 H 2.138155 2.434227 3.403356 4.264501 3.823001 9 C 2.747769 3.224631 2.682761 3.357018 3.230585 10 H 3.224598 3.352271 3.311952 3.754364 4.066470 11 C 2.682740 3.312119 1.896842 2.410873 2.288993 12 H 3.357157 3.754808 2.410853 2.437720 2.906914 13 H 3.230351 4.066435 2.288984 2.907108 2.135747 14 C 2.682763 3.311983 3.088683 4.025798 3.426521 15 H 3.230531 4.066445 3.426471 4.452395 3.416865 16 H 3.356981 3.754365 4.025782 4.911958 4.452418 6 7 8 9 10 6 C 0.000000 7 H 1.090063 0.000000 8 H 1.090086 1.801159 0.000000 9 C 2.682743 3.230123 3.357249 0.000000 10 H 3.312124 4.066238 3.754952 1.089434 0.000000 11 C 3.088456 3.425746 4.025802 1.408928 2.147273 12 H 4.025729 4.451777 4.912221 2.138165 2.434125 13 H 3.425925 3.415658 4.451967 2.137140 3.062099 14 C 1.896898 2.288796 2.410929 1.408883 2.147273 15 H 2.288952 2.135425 2.906833 2.137123 3.062082 16 H 2.410912 2.906935 2.437801 2.138154 2.434159 11 12 13 14 15 11 C 0.000000 12 H 1.090088 0.000000 13 H 1.090086 1.801221 0.000000 14 C 2.437477 3.403358 2.772661 0.000000 15 H 2.772753 3.823073 2.666535 1.090085 0.000000 16 H 3.403370 4.264496 3.823043 1.090076 1.801193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005335 1.373878 -0.394825 2 1 0 0.006416 1.676160 -1.441485 3 6 0 1.222463 0.943678 0.169607 4 1 0 2.136964 1.210470 -0.360296 5 1 0 1.337594 1.062791 1.247039 6 6 0 -1.214935 0.953178 0.169844 7 1 0 -1.328814 1.072626 1.247341 8 1 0 -2.127503 1.227358 -0.359621 9 6 0 -0.005361 -1.373870 -0.394860 10 1 0 -0.006387 -1.676087 -1.441536 11 6 0 1.214979 -0.953149 0.169801 12 1 0 2.127482 -1.227232 -0.359828 13 1 0 1.328869 -1.072938 1.247283 14 6 0 -1.222480 -0.943706 0.169524 15 1 0 -1.337646 -1.062781 1.246949 16 1 0 -2.136980 -1.210424 -0.360398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768367 4.1826671 2.5078976 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7481555772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.55D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 0.000001 0.001636 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.549115578 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021550 0.016545892 0.005473302 2 1 -0.000006955 -0.005747981 -0.001915235 3 6 0.001502674 0.012060388 -0.001444209 4 1 -0.000754894 0.001344120 0.000369922 5 1 -0.001528001 -0.001203643 -0.000707480 6 6 -0.001504985 0.012079618 -0.001441590 7 1 0.001534256 -0.001185500 -0.000693415 8 1 0.000758339 0.001334674 0.000364326 9 6 0.000004453 -0.016538906 0.005463682 10 1 0.000001767 0.005748894 -0.001918945 11 6 0.001473708 -0.012066939 -0.001440021 12 1 -0.000757577 -0.001340269 0.000372788 13 1 -0.001524262 0.001201549 -0.000704517 14 6 -0.001499515 -0.012087080 -0.001439898 15 1 0.001527405 0.001202602 -0.000703865 16 1 0.000752036 -0.001347420 0.000365154 ------------------------------------------------------------------- Cartesian Forces: Max 0.016545892 RMS 0.005220098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017626146 RMS 0.002978416 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03130 0.00105 0.00496 0.00640 0.01133 Eigenvalues --- 0.01276 0.03110 0.03125 0.03608 0.04119 Eigenvalues --- 0.04494 0.04999 0.05165 0.05468 0.05914 Eigenvalues --- 0.05939 0.06130 0.06255 0.07460 0.07988 Eigenvalues --- 0.09449 0.11393 0.11409 0.11971 0.12340 Eigenvalues --- 0.13678 0.15389 0.23027 0.32712 0.32766 Eigenvalues --- 0.33482 0.33783 0.34110 0.34179 0.34311 Eigenvalues --- 0.34514 0.34997 0.35365 0.35509 0.38265 Eigenvalues --- 0.39341 0.44989 Eigenvectors required to have negative eigenvalues: R6 R9 D2 D38 D7 1 -0.50317 0.50307 -0.14862 0.14857 -0.14849 D33 D5 D36 D41 D10 1 0.14848 -0.14650 0.14640 0.14639 -0.14634 RFO step: Lambda0=1.614552665D-09 Lambda=-9.28417511D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.02877372 RMS(Int)= 0.00076995 Iteration 2 RMS(Cart)= 0.00077487 RMS(Int)= 0.00035490 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00035490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00025 0.00000 0.00226 0.00226 2.06100 R2 2.66247 0.00023 0.00000 -0.01556 -0.01556 2.64691 R3 2.66237 0.00024 0.00000 -0.01550 -0.01550 2.64687 R4 2.05996 -0.00048 0.00000 -0.00340 -0.00340 2.05657 R5 2.05998 -0.00099 0.00000 -0.00455 -0.00455 2.05542 R6 3.58451 0.01760 0.00000 0.19385 0.19385 3.77836 R7 2.05992 -0.00098 0.00000 -0.00451 -0.00451 2.05541 R8 2.05996 -0.00048 0.00000 -0.00340 -0.00340 2.05657 R9 3.58462 0.01763 0.00000 0.19380 0.19380 3.77842 R10 2.05873 0.00025 0.00000 0.00227 0.00227 2.06100 R11 2.66249 0.00023 0.00000 -0.01558 -0.01558 2.64691 R12 2.66240 0.00024 0.00000 -0.01552 -0.01552 2.64689 R13 2.05997 -0.00048 0.00000 -0.00340 -0.00340 2.05657 R14 2.05996 -0.00099 0.00000 -0.00455 -0.00455 2.05542 R15 2.05996 -0.00099 0.00000 -0.00454 -0.00454 2.05542 R16 2.05995 -0.00047 0.00000 -0.00338 -0.00338 2.05656 A1 2.05867 0.00097 0.00000 -0.01327 -0.01334 2.04533 A2 2.05870 0.00097 0.00000 -0.01329 -0.01336 2.04534 A3 2.09035 -0.00333 0.00000 0.01740 0.01733 2.10768 A4 2.04345 -0.00086 0.00000 0.01750 0.01693 2.06038 A5 2.04186 -0.00077 0.00000 0.01403 0.01301 2.05487 A6 1.87756 0.00218 0.00000 -0.01747 -0.01737 1.86019 A7 1.94456 0.00074 0.00000 0.01935 0.01841 1.96296 A8 1.82152 0.00063 0.00000 -0.01499 -0.01483 1.80669 A9 1.68060 -0.00168 0.00000 -0.03864 -0.03860 1.64200 A10 2.04198 -0.00078 0.00000 0.01392 0.01291 2.05488 A11 2.04352 -0.00086 0.00000 0.01746 0.01688 2.06040 A12 1.87757 0.00218 0.00000 -0.01745 -0.01734 1.86023 A13 1.94453 0.00075 0.00000 0.01939 0.01845 1.96297 A14 1.68034 -0.00167 0.00000 -0.03848 -0.03844 1.64190 A15 1.82152 0.00063 0.00000 -0.01502 -0.01485 1.80667 A16 2.05861 0.00097 0.00000 -0.01324 -0.01331 2.04530 A17 2.05867 0.00097 0.00000 -0.01329 -0.01335 2.04532 A18 2.09040 -0.00334 0.00000 0.01738 0.01730 2.10770 A19 1.87757 0.00219 0.00000 -0.01744 -0.01733 1.86024 A20 1.82149 0.00062 0.00000 -0.01502 -0.01486 1.80663 A21 1.68059 -0.00169 0.00000 -0.03861 -0.03857 1.64202 A22 2.04344 -0.00086 0.00000 0.01750 0.01692 2.06037 A23 2.04184 -0.00077 0.00000 0.01402 0.01300 2.05485 A24 1.94459 0.00074 0.00000 0.01934 0.01840 1.96299 A25 1.87754 0.00218 0.00000 -0.01746 -0.01736 1.86018 A26 1.68050 -0.00169 0.00000 -0.03858 -0.03854 1.64196 A27 1.82151 0.00063 0.00000 -0.01497 -0.01481 1.80670 A28 2.04188 -0.00077 0.00000 0.01402 0.01300 2.05488 A29 2.04350 -0.00086 0.00000 0.01746 0.01689 2.06039 A30 1.94457 0.00074 0.00000 0.01934 0.01840 1.96297 D1 0.30931 0.00283 0.00000 0.03244 0.03214 0.34145 D2 2.68479 0.00202 0.00000 0.10512 0.10544 2.79023 D3 -1.73303 0.00096 0.00000 0.05371 0.05368 -1.67935 D4 3.03531 -0.00056 0.00000 0.00517 0.00488 3.04019 D5 -0.87239 -0.00138 0.00000 0.07785 0.07817 -0.79421 D6 0.99297 -0.00244 0.00000 0.02644 0.02641 1.01939 D7 -2.68536 -0.00201 0.00000 -0.10498 -0.10529 -2.79066 D8 -0.30969 -0.00283 0.00000 -0.03240 -0.03210 -0.34180 D9 1.73270 -0.00095 0.00000 -0.05372 -0.05369 1.67902 D10 0.87182 0.00139 0.00000 -0.07771 -0.07803 0.79379 D11 -3.03569 0.00057 0.00000 -0.00514 -0.00484 -3.04054 D12 -0.99330 0.00244 0.00000 -0.02645 -0.02642 -1.01972 D13 0.00026 0.00000 0.00000 0.00004 0.00004 0.00030 D14 2.18252 0.00051 0.00000 0.00280 0.00263 2.18515 D15 -2.11020 0.00089 0.00000 0.00702 0.00679 -2.10342 D16 -2.18202 -0.00051 0.00000 -0.00273 -0.00256 -2.18458 D17 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D18 1.99070 0.00038 0.00000 0.00425 0.00419 1.99489 D19 2.11074 -0.00089 0.00000 -0.00696 -0.00673 2.10401 D20 -1.99018 -0.00038 0.00000 -0.00420 -0.00413 -1.99431 D21 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 D22 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00035 D23 2.11082 -0.00089 0.00000 -0.00700 -0.00676 2.10406 D24 -2.18197 -0.00051 0.00000 -0.00275 -0.00258 -2.18454 D25 -2.11014 0.00089 0.00000 0.00702 0.00678 -2.10336 D26 0.00031 0.00001 0.00000 0.00004 0.00004 0.00035 D27 1.99072 0.00038 0.00000 0.00428 0.00422 1.99494 D28 2.18273 0.00051 0.00000 0.00270 0.00252 2.18526 D29 -1.99000 -0.00038 0.00000 -0.00428 -0.00422 -1.99421 D30 0.00040 0.00000 0.00000 -0.00004 -0.00004 0.00037 D31 1.73273 -0.00095 0.00000 -0.05374 -0.05371 1.67902 D32 -0.30958 -0.00283 0.00000 -0.03245 -0.03215 -0.34173 D33 -2.68510 -0.00201 0.00000 -0.10510 -0.10542 -2.79052 D34 -0.99320 0.00244 0.00000 -0.02650 -0.02648 -1.01968 D35 -3.03551 0.00056 0.00000 -0.00521 -0.00492 -3.04043 D36 0.87216 0.00138 0.00000 -0.07786 -0.07819 0.79397 D37 -1.73304 0.00095 0.00000 0.05372 0.05369 -1.67936 D38 2.68490 0.00202 0.00000 0.10506 0.10538 2.79027 D39 0.30930 0.00283 0.00000 0.03245 0.03215 0.34145 D40 0.99287 -0.00244 0.00000 0.02649 0.02646 1.01934 D41 -0.87237 -0.00138 0.00000 0.07783 0.07816 -0.79422 D42 3.03522 -0.00056 0.00000 0.00522 0.00493 3.04015 Item Value Threshold Converged? Maximum Force 0.017626 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.096935 0.001800 NO RMS Displacement 0.028760 0.001200 NO Predicted change in Energy=-5.279677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000864 1.399462 -0.392667 2 1 0 0.000896 1.642298 -1.455923 3 6 0 1.218336 0.998970 0.172384 4 1 0 2.135582 1.252633 -0.355522 5 1 0 1.325085 1.076391 1.252044 6 6 0 -1.216951 1.000458 0.172651 7 1 0 -1.323232 1.077625 1.252366 8 1 0 -2.134036 1.255515 -0.354864 9 6 0 -0.000874 -1.399447 -0.392737 10 1 0 -0.000889 -1.642209 -1.456009 11 6 0 1.216961 -1.000450 0.172585 12 1 0 2.134016 -1.255421 -0.355025 13 1 0 1.323279 -1.077821 1.252289 14 6 0 -1.218348 -0.998997 0.172309 15 1 0 -1.325121 -1.076448 1.251963 16 1 0 -2.135587 -1.252622 -0.355625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090634 0.000000 3 C 1.400684 2.132467 0.000000 4 H 2.140084 2.433024 1.088288 0.000000 5 H 2.136121 3.067053 1.087683 1.808932 0.000000 6 C 1.400665 2.132455 2.435287 3.403239 2.762753 7 H 2.136105 3.067083 2.762629 3.818289 2.648318 8 H 2.140081 2.433078 3.403264 4.269619 3.818345 9 C 2.798909 3.222201 2.749224 3.405783 3.254726 10 H 3.222183 3.284507 3.333766 3.762405 4.059870 11 C 2.749179 3.333913 1.999420 2.489808 2.343115 12 H 3.405900 3.762838 2.489760 2.508054 2.945231 13 H 3.254473 4.059822 2.343132 2.945489 2.154213 14 C 2.749233 3.333787 3.151079 4.073977 3.455736 15 H 3.254717 4.059871 3.455724 4.470469 3.414427 16 H 3.405781 3.762416 4.073973 4.951685 4.470475 6 7 8 9 10 6 C 0.000000 7 H 1.087674 0.000000 8 H 1.088288 1.808931 0.000000 9 C 2.749190 3.254363 3.405971 0.000000 10 H 3.333921 4.059727 3.762930 1.090634 0.000000 11 C 3.150803 3.454983 4.073913 1.400682 2.132448 12 H 4.073869 4.469829 4.951875 2.140075 2.433021 13 H 3.455088 3.413206 4.469947 2.136102 3.067056 14 C 1.999455 2.343049 2.489823 1.400671 2.132451 15 H 2.343108 2.154074 2.945215 2.136117 3.067049 16 H 2.489847 2.945438 2.508138 2.140078 2.433014 11 12 13 14 15 11 C 0.000000 12 H 1.088288 0.000000 13 H 1.087681 1.808948 0.000000 14 C 2.435310 3.403260 2.762687 0.000000 15 H 2.762792 3.818386 2.648401 1.087682 0.000000 16 H 3.403260 4.269603 3.818337 1.088286 1.808931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399464 0.001464 -0.394903 2 1 0 1.642299 0.001837 -1.458159 3 6 0 1.000998 -1.216673 0.170148 4 1 0 1.256188 -2.133496 -0.357758 5 1 0 1.078597 -1.323293 1.249808 6 6 0 0.998432 1.218613 0.170415 7 1 0 1.075422 1.325023 1.250130 8 1 0 1.251962 2.136122 -0.357099 9 6 0 -1.399444 -0.001457 -0.394972 10 1 0 -1.642206 -0.001846 -1.458245 11 6 0 -0.998421 -1.218627 0.170349 12 1 0 -1.251864 -2.136104 -0.357261 13 1 0 -1.075615 -1.325073 1.250053 14 6 0 -1.001022 1.216682 0.170073 15 1 0 -1.078651 1.323326 1.249728 16 1 0 -1.256174 2.133497 -0.357861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4788018 3.9588537 2.4292621 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5854973000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.64D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708851 -0.000002 0.000001 0.705358 Ang= -89.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.554858963 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004208 0.006424520 -0.000607556 2 1 -0.000003285 -0.002704346 -0.000607356 3 6 0.002272430 0.007549070 0.000412117 4 1 -0.000213495 0.000682275 0.000056813 5 1 -0.000880079 -0.000865397 0.000138588 6 6 -0.002268790 0.007569006 0.000411817 7 1 0.000879466 -0.000855580 0.000142800 8 1 0.000214082 0.000675529 0.000055361 9 6 -0.000001458 -0.006421950 -0.000613825 10 1 0.000001386 0.002705144 -0.000608206 11 6 0.002263778 -0.007562677 0.000412584 12 1 -0.000213306 -0.000679067 0.000058637 13 1 -0.000876590 0.000862216 0.000140132 14 6 -0.002271213 -0.007561701 0.000413527 15 1 0.000880122 0.000865441 0.000138897 16 1 0.000212744 -0.000682484 0.000055671 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569006 RMS 0.002726205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009241956 RMS 0.001533108 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03126 0.00105 0.00496 0.00640 0.00927 Eigenvalues --- 0.01468 0.03109 0.03122 0.03614 0.04115 Eigenvalues --- 0.04490 0.04997 0.05163 0.05466 0.05900 Eigenvalues --- 0.05931 0.06129 0.06240 0.07456 0.07983 Eigenvalues --- 0.09362 0.11378 0.11395 0.11954 0.12324 Eigenvalues --- 0.13297 0.15354 0.22511 0.32709 0.32766 Eigenvalues --- 0.33482 0.33781 0.34110 0.34179 0.34310 Eigenvalues --- 0.34513 0.34993 0.35365 0.35500 0.38225 Eigenvalues --- 0.39335 0.44888 Eigenvectors required to have negative eigenvalues: R6 R9 D38 D2 D7 1 0.50225 -0.50221 -0.15169 0.15168 0.15160 D33 D5 D41 D36 D10 1 -0.15154 0.14950 -0.14944 -0.14940 0.14939 RFO step: Lambda0=4.653851159D-10 Lambda=-4.63212473D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.02782012 RMS(Int)= 0.00071538 Iteration 2 RMS(Cart)= 0.00079448 RMS(Int)= 0.00044120 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00044120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06100 -0.00001 0.00000 0.00039 0.00039 2.06139 R2 2.64691 0.00180 0.00000 -0.01055 -0.01055 2.63636 R3 2.64687 0.00180 0.00000 -0.01053 -0.01053 2.63634 R4 2.05657 -0.00005 0.00000 -0.00253 -0.00253 2.05403 R5 2.05542 -0.00001 0.00000 -0.00224 -0.00224 2.05318 R6 3.77836 0.00923 0.00000 0.19417 0.19417 3.97253 R7 2.05541 0.00000 0.00000 -0.00222 -0.00222 2.05318 R8 2.05657 -0.00005 0.00000 -0.00253 -0.00253 2.05404 R9 3.77842 0.00924 0.00000 0.19412 0.19412 3.97255 R10 2.06100 -0.00001 0.00000 0.00039 0.00039 2.06139 R11 2.64691 0.00180 0.00000 -0.01056 -0.01056 2.63635 R12 2.64689 0.00180 0.00000 -0.01053 -0.01053 2.63636 R13 2.05657 -0.00005 0.00000 -0.00253 -0.00253 2.05403 R14 2.05542 -0.00001 0.00000 -0.00223 -0.00223 2.05319 R15 2.05542 -0.00001 0.00000 -0.00224 -0.00224 2.05318 R16 2.05656 -0.00005 0.00000 -0.00253 -0.00253 2.05403 A1 2.04533 0.00050 0.00000 -0.00354 -0.00360 2.04173 A2 2.04534 0.00050 0.00000 -0.00355 -0.00361 2.04173 A3 2.10768 -0.00148 0.00000 0.01575 0.01559 2.12327 A4 2.06038 -0.00026 0.00000 0.01839 0.01760 2.07798 A5 2.05487 -0.00032 0.00000 0.01253 0.01119 2.06606 A6 1.86019 0.00070 0.00000 -0.02525 -0.02526 1.83493 A7 1.96296 0.00041 0.00000 0.02023 0.01918 1.98214 A8 1.80669 0.00019 0.00000 -0.01506 -0.01479 1.79190 A9 1.64200 -0.00066 0.00000 -0.03776 -0.03769 1.60431 A10 2.05488 -0.00032 0.00000 0.01251 0.01117 2.06605 A11 2.06040 -0.00025 0.00000 0.01842 0.01763 2.07804 A12 1.86023 0.00069 0.00000 -0.02534 -0.02534 1.83489 A13 1.96297 0.00041 0.00000 0.02021 0.01916 1.98213 A14 1.64190 -0.00066 0.00000 -0.03768 -0.03761 1.60429 A15 1.80667 0.00019 0.00000 -0.01504 -0.01476 1.79191 A16 2.04530 0.00050 0.00000 -0.00352 -0.00358 2.04172 A17 2.04532 0.00050 0.00000 -0.00354 -0.00360 2.04172 A18 2.10770 -0.00148 0.00000 0.01572 0.01557 2.12327 A19 1.86024 0.00069 0.00000 -0.02534 -0.02535 1.83489 A20 1.80663 0.00019 0.00000 -0.01502 -0.01475 1.79189 A21 1.64202 -0.00066 0.00000 -0.03775 -0.03769 1.60434 A22 2.06037 -0.00025 0.00000 0.01844 0.01766 2.07803 A23 2.05485 -0.00032 0.00000 0.01254 0.01120 2.06604 A24 1.96299 0.00041 0.00000 0.02020 0.01914 1.98213 A25 1.86018 0.00070 0.00000 -0.02525 -0.02525 1.83493 A26 1.64196 -0.00066 0.00000 -0.03772 -0.03766 1.60430 A27 1.80670 0.00019 0.00000 -0.01507 -0.01479 1.79191 A28 2.05488 -0.00032 0.00000 0.01252 0.01118 2.06607 A29 2.06039 -0.00026 0.00000 0.01837 0.01759 2.07798 A30 1.96297 0.00041 0.00000 0.02023 0.01917 1.98214 D1 0.34145 0.00113 0.00000 -0.00151 -0.00187 0.33958 D2 2.79023 0.00105 0.00000 0.08129 0.08165 2.87188 D3 -1.67935 0.00053 0.00000 0.02548 0.02547 -1.65388 D4 3.04019 0.00010 0.00000 0.01873 0.01835 3.05854 D5 -0.79421 0.00002 0.00000 0.10153 0.10187 -0.69235 D6 1.01939 -0.00050 0.00000 0.04572 0.04569 1.06508 D7 -2.79066 -0.00104 0.00000 -0.08097 -0.08133 -2.87199 D8 -0.34180 -0.00112 0.00000 0.00181 0.00216 -0.33964 D9 1.67902 -0.00053 0.00000 -0.02520 -0.02519 1.65383 D10 0.79379 -0.00001 0.00000 -0.10121 -0.10155 0.69224 D11 -3.04054 -0.00009 0.00000 -0.01843 -0.01805 -3.05859 D12 -1.01972 0.00050 0.00000 -0.04544 -0.04541 -1.06513 D13 0.00030 0.00000 0.00000 -0.00022 -0.00022 0.00007 D14 2.18515 0.00015 0.00000 0.00035 0.00020 2.18535 D15 -2.10342 0.00042 0.00000 0.00749 0.00717 -2.09625 D16 -2.18458 -0.00015 0.00000 -0.00076 -0.00061 -2.18519 D17 0.00027 0.00000 0.00000 -0.00018 -0.00018 0.00009 D18 1.99489 0.00027 0.00000 0.00696 0.00678 2.00167 D19 2.10401 -0.00042 0.00000 -0.00793 -0.00760 2.09641 D20 -1.99431 -0.00027 0.00000 -0.00735 -0.00717 -2.00149 D21 0.00030 0.00000 0.00000 -0.00021 -0.00021 0.00009 D22 0.00035 0.00000 0.00000 -0.00027 -0.00027 0.00008 D23 2.10406 -0.00042 0.00000 -0.00796 -0.00763 2.09643 D24 -2.18454 -0.00015 0.00000 -0.00079 -0.00064 -2.18518 D25 -2.10336 0.00043 0.00000 0.00745 0.00712 -2.09624 D26 0.00035 0.00000 0.00000 -0.00025 -0.00025 0.00011 D27 1.99494 0.00027 0.00000 0.00692 0.00675 2.00169 D28 2.18526 0.00015 0.00000 0.00027 0.00012 2.18538 D29 -1.99421 -0.00027 0.00000 -0.00742 -0.00725 -2.00146 D30 0.00037 0.00000 0.00000 -0.00025 -0.00025 0.00012 D31 1.67902 -0.00053 0.00000 -0.02522 -0.02521 1.65382 D32 -0.34173 -0.00112 0.00000 0.00176 0.00211 -0.33962 D33 -2.79052 -0.00104 0.00000 -0.08107 -0.08143 -2.87195 D34 -1.01968 0.00050 0.00000 -0.04548 -0.04545 -1.06512 D35 -3.04043 -0.00010 0.00000 -0.01850 -0.01813 -3.05856 D36 0.79397 -0.00001 0.00000 -0.10133 -0.10167 0.69230 D37 -1.67936 0.00053 0.00000 0.02550 0.02548 -1.65387 D38 2.79027 0.00104 0.00000 0.08126 0.08162 2.87190 D39 0.34145 0.00113 0.00000 -0.00151 -0.00186 0.33959 D40 1.01934 -0.00050 0.00000 0.04576 0.04573 1.06506 D41 -0.79422 0.00002 0.00000 0.10153 0.10187 -0.69235 D42 3.04015 0.00010 0.00000 0.01876 0.01838 3.05853 Item Value Threshold Converged? Maximum Force 0.009242 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.097184 0.001800 NO RMS Displacement 0.027780 0.001200 NO Predicted change in Energy=-2.633627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000879 1.415295 -0.400262 2 1 0 0.000975 1.622387 -1.471264 3 6 0 1.218800 1.050293 0.173980 4 1 0 2.141456 1.288087 -0.349104 5 1 0 1.311050 1.086638 1.255943 6 6 0 -1.217465 1.051868 0.174055 7 1 0 -1.309558 1.088237 1.256031 8 1 0 -2.139879 1.290875 -0.348903 9 6 0 -0.000884 -1.415272 -0.400359 10 1 0 -0.000986 -1.622279 -1.471378 11 6 0 1.217466 -1.051878 0.173974 12 1 0 2.139872 -1.290825 -0.349026 13 1 0 1.309572 -1.088373 1.255947 14 6 0 -1.218803 -1.050313 0.173909 15 1 0 -1.311057 -1.086730 1.255869 16 1 0 -2.141457 -1.288072 -0.349194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090840 0.000000 3 C 1.395102 2.125374 0.000000 4 H 2.144963 2.439807 1.086948 0.000000 5 H 2.137189 3.072618 1.086497 1.818332 0.000000 6 C 1.395092 2.125363 2.436266 3.407616 2.750469 7 H 2.137176 3.072614 2.750431 3.811285 2.620608 8 H 2.144986 2.439847 3.407640 4.281336 3.811319 9 C 2.830567 3.220903 2.810072 3.449695 3.274761 10 H 3.220892 3.244666 3.367153 3.784149 4.061767 11 C 2.810120 3.367247 2.102171 2.569592 2.398471 12 H 3.449782 3.784323 2.569580 2.578912 2.985834 13 H 3.274760 4.061813 2.398496 2.985930 2.175011 14 C 2.810074 3.367162 3.217834 4.127105 3.483894 15 H 3.274763 4.061773 3.483896 4.487264 3.405727 16 H 3.449696 3.784155 4.127104 4.997993 4.487261 6 7 8 9 10 6 C 0.000000 7 H 1.086497 0.000000 8 H 1.086949 1.818326 0.000000 9 C 2.810125 3.274723 3.449808 0.000000 10 H 3.367244 4.061775 3.784346 1.090841 0.000000 11 C 3.217862 3.483789 4.127185 1.395096 2.125363 12 H 4.127170 4.487171 4.998143 2.144984 2.439838 13 H 3.483825 3.405505 4.487212 2.137173 3.072608 14 C 2.102181 2.398462 2.569606 1.395101 2.125369 15 H 2.398475 2.174967 2.985841 2.137191 3.072618 16 H 2.569604 2.985908 2.578947 2.144960 2.439797 11 12 13 14 15 11 C 0.000000 12 H 1.086948 0.000000 13 H 1.086499 1.818330 0.000000 14 C 2.436270 3.407639 2.750442 0.000000 15 H 2.750480 3.811332 2.620629 1.086497 0.000000 16 H 3.407618 4.281330 3.811293 1.086948 1.818332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415297 -0.000158 -0.401494 2 1 0 1.622390 -0.000148 -1.472497 3 6 0 1.050917 -1.218265 0.172747 4 1 0 1.289183 -2.140799 -0.350337 5 1 0 1.087310 -1.310496 1.254710 6 6 0 1.051248 1.218001 0.172823 7 1 0 1.087570 1.310112 1.254799 8 1 0 1.289784 2.140537 -0.350136 9 6 0 -1.415270 0.000160 -0.401592 10 1 0 -1.622277 0.000156 -1.472611 11 6 0 -1.051254 -1.218004 0.172742 12 1 0 -1.289730 -2.140532 -0.350259 13 1 0 -1.087702 -1.310128 1.254714 14 6 0 -1.050933 1.218265 0.172676 15 1 0 -1.087397 1.310501 1.254637 16 1 0 -1.289163 2.140798 -0.350426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4673196 3.7606349 2.3561071 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4844808489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.69D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000577 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.557634824 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003248 0.001879026 -0.002264494 2 1 -0.000000154 -0.000739761 -0.000088230 3 6 0.001642237 0.003677100 0.001075580 4 1 -0.000069728 0.000333891 -0.000094128 5 1 -0.000323418 -0.000184651 0.000193980 6 6 -0.001638019 0.003676260 0.001080972 7 1 0.000323078 -0.000183386 0.000194137 8 1 0.000072239 0.000333244 -0.000096666 9 6 -0.000004529 -0.001877459 -0.002265809 10 1 0.000000121 0.000740003 -0.000088233 11 6 0.001637899 -0.003675395 0.001080775 12 1 -0.000071976 -0.000334478 -0.000095892 13 1 -0.000322332 0.000185737 0.000193561 14 6 -0.001641806 -0.003681175 0.001074712 15 1 0.000323716 0.000184754 0.000193911 16 1 0.000069424 -0.000333710 -0.000094176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681175 RMS 0.001362723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004396912 RMS 0.000785613 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03117 0.00105 0.00496 0.00640 0.00861 Eigenvalues --- 0.01498 0.03107 0.03114 0.03608 0.04108 Eigenvalues --- 0.04481 0.04993 0.05159 0.05461 0.05869 Eigenvalues --- 0.05913 0.06121 0.06206 0.07452 0.07967 Eigenvalues --- 0.09345 0.11382 0.11388 0.11946 0.12282 Eigenvalues --- 0.13146 0.15290 0.22340 0.32705 0.32766 Eigenvalues --- 0.33481 0.33780 0.34110 0.34178 0.34307 Eigenvalues --- 0.34513 0.34986 0.35364 0.35481 0.38170 Eigenvalues --- 0.39329 0.44811 Eigenvectors required to have negative eigenvalues: R6 R9 D38 D2 D7 1 0.50078 -0.50074 -0.15457 0.15456 0.15449 D33 D5 D41 D10 D36 1 -0.15442 0.15247 -0.15242 0.15237 -0.15237 RFO step: Lambda0=2.900760881D-11 Lambda=-1.53308930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02398848 RMS(Int)= 0.00050004 Iteration 2 RMS(Cart)= 0.00055183 RMS(Int)= 0.00032832 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00032832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06139 -0.00005 0.00000 -0.00061 -0.00061 2.06078 R2 2.63636 0.00172 0.00000 -0.00590 -0.00590 2.63047 R3 2.63634 0.00172 0.00000 -0.00588 -0.00588 2.63047 R4 2.05403 0.00006 0.00000 -0.00168 -0.00168 2.05235 R5 2.05318 0.00016 0.00000 -0.00125 -0.00125 2.05193 R6 3.97253 0.00439 0.00000 0.16804 0.16804 4.14057 R7 2.05318 0.00016 0.00000 -0.00125 -0.00125 2.05193 R8 2.05404 0.00006 0.00000 -0.00168 -0.00168 2.05235 R9 3.97255 0.00440 0.00000 0.16803 0.16803 4.14058 R10 2.06139 -0.00005 0.00000 -0.00061 -0.00061 2.06078 R11 2.63635 0.00172 0.00000 -0.00588 -0.00588 2.63047 R12 2.63636 0.00172 0.00000 -0.00590 -0.00590 2.63046 R13 2.05403 0.00006 0.00000 -0.00168 -0.00168 2.05235 R14 2.05319 0.00016 0.00000 -0.00125 -0.00125 2.05193 R15 2.05318 0.00016 0.00000 -0.00125 -0.00125 2.05193 R16 2.05403 0.00006 0.00000 -0.00168 -0.00168 2.05235 A1 2.04173 0.00037 0.00000 0.00276 0.00249 2.04422 A2 2.04173 0.00037 0.00000 0.00276 0.00249 2.04421 A3 2.12327 -0.00082 0.00000 0.01040 0.01004 2.13330 A4 2.07798 -0.00014 0.00000 0.01291 0.01227 2.09026 A5 2.06606 -0.00013 0.00000 0.00942 0.00844 2.07450 A6 1.83493 0.00017 0.00000 -0.02481 -0.02487 1.81007 A7 1.98214 0.00017 0.00000 0.01612 0.01540 1.99754 A8 1.79190 0.00004 0.00000 -0.01240 -0.01220 1.77970 A9 1.60431 -0.00002 0.00000 -0.02865 -0.02857 1.57574 A10 2.06605 -0.00013 0.00000 0.00942 0.00844 2.07449 A11 2.07804 -0.00014 0.00000 0.01286 0.01222 2.09026 A12 1.83489 0.00017 0.00000 -0.02476 -0.02482 1.81007 A13 1.98213 0.00017 0.00000 0.01614 0.01542 1.99755 A14 1.60429 -0.00002 0.00000 -0.02861 -0.02854 1.57575 A15 1.79191 0.00004 0.00000 -0.01243 -0.01224 1.77967 A16 2.04172 0.00037 0.00000 0.00277 0.00250 2.04422 A17 2.04172 0.00037 0.00000 0.00277 0.00250 2.04422 A18 2.12327 -0.00082 0.00000 0.01039 0.01003 2.13330 A19 1.83489 0.00017 0.00000 -0.02477 -0.02482 1.81007 A20 1.79189 0.00004 0.00000 -0.01241 -0.01222 1.77967 A21 1.60434 -0.00002 0.00000 -0.02864 -0.02857 1.57577 A22 2.07803 -0.00014 0.00000 0.01287 0.01223 2.09026 A23 2.06604 -0.00013 0.00000 0.00942 0.00844 2.07449 A24 1.98213 0.00017 0.00000 0.01613 0.01541 1.99755 A25 1.83493 0.00017 0.00000 -0.02481 -0.02487 1.81007 A26 1.60430 -0.00002 0.00000 -0.02864 -0.02857 1.57573 A27 1.79191 0.00004 0.00000 -0.01241 -0.01221 1.77969 A28 2.06607 -0.00013 0.00000 0.00941 0.00843 2.07450 A29 2.07798 -0.00014 0.00000 0.01291 0.01228 2.09026 A30 1.98214 0.00017 0.00000 0.01612 0.01540 1.99754 D1 0.33958 0.00033 0.00000 -0.02147 -0.02171 0.31787 D2 2.87188 0.00021 0.00000 0.05099 0.05122 2.92310 D3 -1.65388 0.00023 0.00000 0.00533 0.00530 -1.64857 D4 3.05854 0.00025 0.00000 0.02086 0.02061 3.07915 D5 -0.69235 0.00013 0.00000 0.09332 0.09355 -0.59880 D6 1.06508 0.00016 0.00000 0.04766 0.04763 1.11271 D7 -2.87199 -0.00021 0.00000 -0.05099 -0.05122 -2.92321 D8 -0.33964 -0.00033 0.00000 0.02143 0.02168 -0.31796 D9 1.65383 -0.00023 0.00000 -0.00540 -0.00538 1.64845 D10 0.69224 -0.00013 0.00000 -0.09332 -0.09355 0.59869 D11 -3.05859 -0.00025 0.00000 -0.02090 -0.02065 -3.07924 D12 -1.06513 -0.00016 0.00000 -0.04773 -0.04771 -1.11284 D13 0.00007 0.00000 0.00000 0.00006 0.00006 0.00014 D14 2.18535 -0.00006 0.00000 -0.00293 -0.00300 2.18235 D15 -2.09625 0.00011 0.00000 0.00449 0.00426 -2.09199 D16 -2.18519 0.00006 0.00000 0.00303 0.00310 -2.18209 D17 0.00009 0.00000 0.00000 0.00003 0.00003 0.00013 D18 2.00167 0.00017 0.00000 0.00745 0.00730 2.00897 D19 2.09641 -0.00011 0.00000 -0.00438 -0.00415 2.09226 D20 -2.00149 -0.00017 0.00000 -0.00737 -0.00721 -2.00870 D21 0.00009 0.00000 0.00000 0.00005 0.00005 0.00014 D22 0.00008 0.00000 0.00000 0.00005 0.00005 0.00012 D23 2.09643 -0.00011 0.00000 -0.00440 -0.00417 2.09225 D24 -2.18518 0.00006 0.00000 0.00301 0.00308 -2.18210 D25 -2.09624 0.00011 0.00000 0.00446 0.00424 -2.09200 D26 0.00011 0.00000 0.00000 0.00002 0.00002 0.00012 D27 2.00169 0.00017 0.00000 0.00743 0.00727 2.00895 D28 2.18538 -0.00006 0.00000 -0.00297 -0.00304 2.18234 D29 -2.00146 -0.00017 0.00000 -0.00741 -0.00725 -2.00872 D30 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D31 1.65382 -0.00023 0.00000 -0.00540 -0.00538 1.64844 D32 -0.33962 -0.00033 0.00000 0.02141 0.02165 -0.31797 D33 -2.87195 -0.00021 0.00000 -0.05103 -0.05126 -2.92321 D34 -1.06512 -0.00016 0.00000 -0.04775 -0.04773 -1.11285 D35 -3.05856 -0.00026 0.00000 -0.02094 -0.02070 -3.07926 D36 0.69230 -0.00013 0.00000 -0.09338 -0.09361 0.59869 D37 -1.65387 0.00023 0.00000 0.00533 0.00530 -1.64857 D38 2.87190 0.00021 0.00000 0.05099 0.05122 2.92311 D39 0.33959 0.00033 0.00000 -0.02148 -0.02172 0.31787 D40 1.06506 0.00016 0.00000 0.04768 0.04766 1.11272 D41 -0.69235 0.00013 0.00000 0.09334 0.09357 -0.59878 D42 3.05853 0.00025 0.00000 0.02087 0.02063 3.07916 Item Value Threshold Converged? Maximum Force 0.004397 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.084060 0.001800 NO RMS Displacement 0.023957 0.001200 NO Predicted change in Energy=-8.610750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000894 1.425455 -0.409689 2 1 0 0.000951 1.616537 -1.483338 3 6 0 1.219521 1.094774 0.176155 4 1 0 2.146229 1.319390 -0.343732 5 1 0 1.299026 1.100106 1.259064 6 6 0 -1.218086 1.096303 0.176285 7 1 0 -1.297437 1.101635 1.259205 8 1 0 -2.144571 1.322157 -0.343463 9 6 0 -0.000900 -1.425426 -0.409802 10 1 0 -0.000967 -1.616420 -1.483466 11 6 0 1.218083 -1.096319 0.176196 12 1 0 2.144568 -1.322136 -0.343569 13 1 0 1.297432 -1.101747 1.259116 14 6 0 -1.219519 -1.094795 0.176080 15 1 0 -1.299011 -1.100205 1.258990 16 1 0 -2.146233 -1.319370 -0.343814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 C 1.391982 2.123927 0.000000 4 H 2.148968 2.447287 1.086059 0.000000 5 H 2.139097 3.077738 1.085837 1.826143 0.000000 6 C 1.391983 2.123921 2.437607 3.411569 2.740124 7 H 2.139095 3.077739 2.740095 3.804690 2.596463 8 H 2.148970 2.447292 3.411571 4.290801 3.804703 9 C 2.850882 3.225836 2.860801 3.485476 3.294425 10 H 3.225835 3.232957 3.405071 3.811617 4.073201 11 C 2.860797 3.405150 2.191094 2.639590 2.450192 12 H 3.485537 3.811819 2.639561 2.641527 3.025001 13 H 3.294339 4.073203 2.450220 3.025142 2.201853 14 C 2.860803 3.405075 3.277671 4.174537 3.511910 15 H 3.294420 4.073199 3.511904 4.504758 3.404580 16 H 3.485478 3.811622 4.174537 5.038679 4.504763 6 7 8 9 10 6 C 0.000000 7 H 1.085837 0.000000 8 H 1.086058 1.826147 0.000000 9 C 2.860797 3.294333 3.485533 0.000000 10 H 3.405146 4.073194 3.811808 1.090520 0.000000 11 C 3.277578 3.511660 4.174508 1.391986 2.123927 12 H 4.174511 4.504547 5.038750 2.148974 2.447303 13 H 3.511663 3.404149 4.504548 2.139093 3.077740 14 C 2.191099 2.450212 2.639565 1.391979 2.123925 15 H 2.450193 2.201840 3.025006 2.139095 3.077737 16 H 2.639590 3.025126 2.641527 2.148967 2.447287 11 12 13 14 15 11 C 0.000000 12 H 1.086058 0.000000 13 H 1.085837 1.826146 0.000000 14 C 2.437602 3.411568 2.740083 0.000000 15 H 2.740114 3.804693 2.596444 1.085837 0.000000 16 H 3.411567 4.290802 3.804678 1.086059 1.826143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425458 0.000162 -0.409827 2 1 0 1.616539 0.000246 -1.483476 3 6 0 1.095681 -1.218710 0.176017 4 1 0 1.320984 -2.145251 -0.343870 5 1 0 1.101071 -1.298211 1.258927 6 6 0 1.095402 1.218898 0.176147 7 1 0 1.100675 1.298252 1.259067 8 1 0 1.320568 2.145550 -0.343601 9 6 0 -1.425424 -0.000159 -0.409940 10 1 0 -1.616418 -0.000233 -1.483604 11 6 0 -1.095413 -1.218897 0.176058 12 1 0 -1.320543 -2.145549 -0.343707 13 1 0 -1.100782 -1.298249 1.258978 14 6 0 -1.095697 1.218705 0.175942 15 1 0 -1.101166 1.298194 1.258852 16 1 0 -1.320959 2.145253 -0.343952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4539179 3.6001479 2.2949488 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6869661899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.72D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000115 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.558563896 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003328 0.000601354 -0.001207487 2 1 0.000000284 0.000088783 0.000012913 3 6 0.000683352 0.000612614 0.000568995 4 1 -0.000004207 0.000143400 -0.000077510 5 1 0.000023289 0.000320725 0.000107521 6 6 -0.000679525 0.000616968 0.000565836 7 1 -0.000023235 0.000322031 0.000107687 8 1 0.000003783 0.000142681 -0.000077594 9 6 0.000004014 -0.000601453 -0.001206921 10 1 0.000000077 -0.000088795 0.000012874 11 6 0.000679467 -0.000616228 0.000565174 12 1 -0.000003886 -0.000142577 -0.000077775 13 1 0.000023389 -0.000321655 0.000107649 14 6 -0.000684320 -0.000613657 0.000568633 15 1 -0.000023265 -0.000320805 0.000107586 16 1 0.000004111 -0.000143385 -0.000077580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207487 RMS 0.000430098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424851 RMS 0.000314018 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03106 0.00105 0.00496 0.00640 0.00837 Eigenvalues --- 0.01494 0.03103 0.03104 0.03599 0.04099 Eigenvalues --- 0.04470 0.04987 0.05153 0.05453 0.05830 Eigenvalues --- 0.05889 0.06110 0.06163 0.07434 0.07943 Eigenvalues --- 0.09319 0.11356 0.11394 0.11937 0.12226 Eigenvalues --- 0.13019 0.15210 0.22222 0.32701 0.32766 Eigenvalues --- 0.33480 0.33778 0.34110 0.34178 0.34304 Eigenvalues --- 0.34512 0.34979 0.35363 0.35455 0.38113 Eigenvalues --- 0.39323 0.44746 Eigenvectors required to have negative eigenvalues: R6 R9 D38 D2 D7 1 -0.49920 0.49918 0.15669 -0.15667 -0.15660 D33 D5 D41 D10 D36 1 0.15653 -0.15474 0.15470 -0.15465 0.15463 RFO step: Lambda0=4.070896398D-12 Lambda=-1.21546218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762221 RMS(Int)= 0.00003361 Iteration 2 RMS(Cart)= 0.00003799 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 -0.00025 -0.00025 2.06054 R2 2.63047 0.00095 0.00000 -0.00009 -0.00009 2.63038 R3 2.63047 0.00094 0.00000 -0.00010 -0.00010 2.63037 R4 2.05235 0.00006 0.00000 -0.00021 -0.00021 2.05214 R5 2.05193 0.00011 0.00000 -0.00003 -0.00003 2.05190 R6 4.14057 0.00142 0.00000 0.05057 0.05057 4.19114 R7 2.05193 0.00011 0.00000 -0.00003 -0.00003 2.05190 R8 2.05235 0.00006 0.00000 -0.00021 -0.00021 2.05214 R9 4.14058 0.00142 0.00000 0.05056 0.05056 4.19114 R10 2.06078 0.00000 0.00000 -0.00025 -0.00025 2.06054 R11 2.63047 0.00094 0.00000 -0.00010 -0.00010 2.63037 R12 2.63046 0.00095 0.00000 -0.00008 -0.00008 2.63038 R13 2.05235 0.00006 0.00000 -0.00021 -0.00021 2.05214 R14 2.05193 0.00011 0.00000 -0.00003 -0.00003 2.05190 R15 2.05193 0.00011 0.00000 -0.00003 -0.00003 2.05190 R16 2.05235 0.00006 0.00000 -0.00021 -0.00021 2.05214 A1 2.04422 0.00013 0.00000 0.00138 0.00135 2.04557 A2 2.04421 0.00013 0.00000 0.00139 0.00135 2.04556 A3 2.13330 -0.00026 0.00000 0.00246 0.00241 2.13572 A4 2.09026 -0.00009 0.00000 0.00180 0.00175 2.09200 A5 2.07450 -0.00005 0.00000 0.00283 0.00277 2.07727 A6 1.81007 0.00002 0.00000 -0.00744 -0.00745 1.80262 A7 1.99754 0.00000 0.00000 0.00375 0.00372 2.00125 A8 1.77970 0.00003 0.00000 -0.00331 -0.00330 1.77640 A9 1.57574 0.00024 0.00000 -0.00518 -0.00517 1.57056 A10 2.07449 -0.00005 0.00000 0.00286 0.00280 2.07729 A11 2.09026 -0.00009 0.00000 0.00178 0.00173 2.09199 A12 1.81007 0.00002 0.00000 -0.00745 -0.00745 1.80262 A13 1.99755 0.00000 0.00000 0.00374 0.00370 2.00125 A14 1.57575 0.00024 0.00000 -0.00522 -0.00521 1.57055 A15 1.77967 0.00003 0.00000 -0.00325 -0.00324 1.77642 A16 2.04422 0.00013 0.00000 0.00138 0.00135 2.04557 A17 2.04422 0.00013 0.00000 0.00138 0.00134 2.04557 A18 2.13330 -0.00026 0.00000 0.00246 0.00242 2.13572 A19 1.81007 0.00002 0.00000 -0.00745 -0.00745 1.80261 A20 1.77967 0.00003 0.00000 -0.00324 -0.00324 1.77643 A21 1.57577 0.00024 0.00000 -0.00522 -0.00521 1.57055 A22 2.09026 -0.00009 0.00000 0.00178 0.00173 2.09199 A23 2.07449 -0.00005 0.00000 0.00286 0.00281 2.07729 A24 1.99755 0.00000 0.00000 0.00374 0.00370 2.00124 A25 1.81007 0.00002 0.00000 -0.00744 -0.00745 1.80262 A26 1.57573 0.00024 0.00000 -0.00518 -0.00517 1.57056 A27 1.77969 0.00003 0.00000 -0.00331 -0.00330 1.77639 A28 2.07450 -0.00005 0.00000 0.00283 0.00278 2.07727 A29 2.09026 -0.00009 0.00000 0.00180 0.00175 2.09200 A30 1.99754 0.00000 0.00000 0.00375 0.00372 2.00126 D1 0.31787 0.00007 0.00000 -0.00975 -0.00977 0.30810 D2 2.92310 -0.00021 0.00000 0.00850 0.00852 2.93162 D3 -1.64857 0.00007 0.00000 -0.00113 -0.00113 -1.64971 D4 3.07915 0.00012 0.00000 0.00606 0.00605 3.08520 D5 -0.59880 -0.00016 0.00000 0.02432 0.02433 -0.57447 D6 1.11271 0.00012 0.00000 0.01468 0.01468 1.12739 D7 -2.92321 0.00021 0.00000 -0.00820 -0.00821 -2.93142 D8 -0.31796 -0.00007 0.00000 0.01003 0.01005 -0.30791 D9 1.64845 -0.00007 0.00000 0.00147 0.00148 1.64993 D10 0.59869 0.00016 0.00000 -0.02401 -0.02403 0.57466 D11 -3.07924 -0.00012 0.00000 -0.00578 -0.00577 -3.08501 D12 -1.11284 -0.00012 0.00000 -0.01434 -0.01434 -1.12718 D13 0.00014 0.00000 0.00000 -0.00035 -0.00035 -0.00022 D14 2.18235 -0.00008 0.00000 -0.00302 -0.00302 2.17934 D15 -2.09199 -0.00002 0.00000 -0.00076 -0.00077 -2.09276 D16 -2.18209 0.00008 0.00000 0.00232 0.00231 -2.17978 D17 0.00013 0.00000 0.00000 -0.00035 -0.00035 -0.00022 D18 2.00897 0.00006 0.00000 0.00191 0.00190 2.01087 D19 2.09226 0.00002 0.00000 0.00003 0.00004 2.09231 D20 -2.00870 -0.00006 0.00000 -0.00264 -0.00262 -2.01133 D21 0.00014 0.00000 0.00000 -0.00037 -0.00037 -0.00023 D22 0.00012 0.00000 0.00000 -0.00034 -0.00034 -0.00022 D23 2.09225 0.00002 0.00000 0.00004 0.00005 2.09231 D24 -2.18210 0.00008 0.00000 0.00233 0.00233 -2.17978 D25 -2.09200 -0.00002 0.00000 -0.00074 -0.00075 -2.09276 D26 0.00012 0.00000 0.00000 -0.00036 -0.00036 -0.00023 D27 2.00895 0.00006 0.00000 0.00193 0.00192 2.01087 D28 2.18234 -0.00008 0.00000 -0.00301 -0.00301 2.17933 D29 -2.00872 -0.00006 0.00000 -0.00262 -0.00261 -2.01133 D30 0.00011 0.00000 0.00000 -0.00034 -0.00034 -0.00022 D31 1.64844 -0.00007 0.00000 0.00148 0.00148 1.64992 D32 -0.31797 -0.00007 0.00000 0.01004 0.01005 -0.30792 D33 -2.92321 0.00021 0.00000 -0.00820 -0.00821 -2.93142 D34 -1.11285 -0.00012 0.00000 -0.01433 -0.01433 -1.12718 D35 -3.07926 -0.00012 0.00000 -0.00577 -0.00576 -3.08502 D36 0.59869 0.00016 0.00000 -0.02401 -0.02402 0.57467 D37 -1.64857 0.00007 0.00000 -0.00113 -0.00114 -1.64971 D38 2.92311 -0.00021 0.00000 0.00850 0.00851 2.93162 D39 0.31787 0.00007 0.00000 -0.00975 -0.00977 0.30810 D40 1.11272 0.00012 0.00000 0.01468 0.01467 1.12739 D41 -0.59878 -0.00016 0.00000 0.02431 0.02432 -0.57446 D42 3.07916 0.00012 0.00000 0.00605 0.00604 3.08520 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.025348 0.001800 NO RMS Displacement 0.007623 0.001200 NO Predicted change in Energy=-6.134373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000926 1.428739 -0.412446 2 1 0 0.001134 1.617806 -1.486318 3 6 0 1.220241 1.108121 0.177433 4 1 0 2.147397 1.329328 -0.342880 5 1 0 1.297459 1.107681 1.260504 6 6 0 -1.218901 1.109715 0.177234 7 1 0 -1.296365 1.109550 1.260288 8 1 0 -2.145671 1.331977 -0.343320 9 6 0 -0.000931 -1.428711 -0.412555 10 1 0 -0.001147 -1.617694 -1.486442 11 6 0 1.218900 -1.109733 0.177142 12 1 0 2.145667 -1.331958 -0.343433 13 1 0 1.296371 -1.109656 1.260195 14 6 0 -1.220243 -1.108140 0.177356 15 1 0 -1.297455 -1.107781 1.260428 16 1 0 -2.147402 -1.329304 -0.342970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090389 0.000000 3 C 1.391935 2.124634 0.000000 4 H 2.149898 2.448901 1.085945 0.000000 5 H 2.140756 3.079890 1.085820 1.828214 0.000000 6 C 1.391932 2.124629 2.439143 3.413314 2.739625 7 H 2.140766 3.079882 2.739686 3.804990 2.593824 8 H 2.149888 2.448860 3.413306 4.293069 3.804958 9 C 2.857451 3.230208 2.876606 3.496706 3.304274 10 H 3.230205 3.235500 3.419113 3.822161 4.081637 11 C 2.876615 3.418994 2.217854 2.661118 2.469163 12 H 3.496588 3.821821 2.661146 2.661287 3.040380 13 H 3.304444 4.081669 2.469150 3.040187 2.217337 14 C 2.876608 3.419117 3.296631 4.189618 3.524471 15 H 3.304274 4.081638 3.524470 4.514100 3.412015 16 H 3.496704 3.822161 4.189616 5.051102 4.514099 6 7 8 9 10 6 C 0.000000 7 H 1.085820 0.000000 8 H 1.085947 1.828210 0.000000 9 C 2.876614 3.304440 3.496585 0.000000 10 H 3.418991 4.081663 3.821815 1.090389 0.000000 11 C 3.296790 3.524908 4.189650 1.391934 2.124630 12 H 4.189652 4.514473 5.050954 2.149889 2.448862 13 H 3.524912 3.412792 4.514475 2.140767 3.079882 14 C 2.217856 2.469147 2.661145 1.391935 2.124633 15 H 2.469163 2.217331 3.040378 2.140757 3.079890 16 H 2.661116 3.040182 2.661282 2.149898 2.448900 11 12 13 14 15 11 C 0.000000 12 H 1.085947 0.000000 13 H 1.085820 1.828209 0.000000 14 C 2.439144 3.413307 2.739688 0.000000 15 H 2.739626 3.804959 2.593826 1.085820 0.000000 16 H 3.413315 4.293070 3.804991 1.085945 1.828214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428741 -0.000250 -0.412468 2 1 0 1.617809 -0.000369 -1.486341 3 6 0 1.108701 -1.219717 0.177410 4 1 0 1.330348 -2.146769 -0.342903 5 1 0 1.108298 -1.296935 1.260482 6 6 0 1.109140 1.219425 0.177212 7 1 0 1.108938 1.296889 1.260265 8 1 0 1.330963 2.146301 -0.343343 9 6 0 -1.428709 0.000253 -0.412578 10 1 0 -1.617691 0.000379 -1.486465 11 6 0 -1.109153 -1.219427 0.177120 12 1 0 -1.330939 -2.146299 -0.343456 13 1 0 -1.109039 -1.296898 1.260173 14 6 0 -1.108716 1.219716 0.177334 15 1 0 -1.108393 1.296928 1.260405 16 1 0 -1.330319 2.146771 -0.342993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461517 3.5514257 2.2751183 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0709786534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.74D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000134 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.558633979 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003564 0.000293896 -0.000063799 2 1 0.000000861 0.000094902 0.000016035 3 6 0.000047027 -0.000051820 0.000021912 4 1 -0.000006030 0.000060112 -0.000006591 5 1 0.000019732 0.000266365 0.000006944 6 6 -0.000050885 -0.000055071 0.000024210 7 1 -0.000018522 0.000263421 0.000006781 8 1 0.000006638 0.000062533 -0.000005391 9 6 -0.000003509 -0.000293750 -0.000063423 10 1 -0.000000806 -0.000094986 0.000016004 11 6 0.000050637 0.000055243 0.000024056 12 1 -0.000006797 -0.000062350 -0.000005536 13 1 0.000018415 -0.000263267 0.000006835 14 6 -0.000046566 0.000051540 0.000021581 15 1 -0.000019711 -0.000266505 0.000006952 16 1 0.000005952 -0.000060262 -0.000006570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293896 RMS 0.000104090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467444 RMS 0.000098631 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03103 0.00105 0.00496 0.00640 0.00856 Eigenvalues --- 0.01511 0.03100 0.03101 0.03592 0.04096 Eigenvalues --- 0.04467 0.04985 0.05152 0.05449 0.05819 Eigenvalues --- 0.05882 0.06106 0.06151 0.07415 0.07935 Eigenvalues --- 0.09309 0.11345 0.11393 0.11933 0.12207 Eigenvalues --- 0.12771 0.15187 0.22137 0.32700 0.32766 Eigenvalues --- 0.33479 0.33778 0.34110 0.34178 0.34303 Eigenvalues --- 0.34512 0.34977 0.35362 0.35446 0.38097 Eigenvalues --- 0.39321 0.44728 Eigenvectors required to have negative eigenvalues: R9 R6 D38 D2 D7 1 0.49878 -0.49876 0.15719 -0.15716 -0.15711 D33 D5 D41 D10 D36 1 0.15702 -0.15530 0.15528 -0.15523 0.15519 RFO step: Lambda0=7.314288064D-13 Lambda=-7.96547613D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193343 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R2 2.63038 0.00011 0.00000 -0.00010 -0.00010 2.63028 R3 2.63037 0.00011 0.00000 -0.00009 -0.00009 2.63028 R4 2.05214 0.00001 0.00000 0.00000 0.00000 2.05214 R5 2.05190 0.00001 0.00000 0.00004 0.00004 2.05195 R6 4.19114 0.00047 0.00000 0.00966 0.00966 4.20080 R7 2.05190 0.00001 0.00000 0.00005 0.00005 2.05195 R8 2.05214 0.00001 0.00000 0.00000 0.00000 2.05214 R9 4.19114 0.00047 0.00000 0.00966 0.00966 4.20080 R10 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R11 2.63037 0.00011 0.00000 -0.00009 -0.00009 2.63028 R12 2.63038 0.00011 0.00000 -0.00010 -0.00010 2.63027 R13 2.05214 0.00001 0.00000 0.00000 0.00000 2.05214 R14 2.05190 0.00001 0.00000 0.00005 0.00005 2.05195 R15 2.05190 0.00001 0.00000 0.00004 0.00004 2.05195 R16 2.05214 0.00001 0.00000 0.00000 0.00000 2.05214 A1 2.04557 0.00003 0.00000 0.00011 0.00011 2.04568 A2 2.04556 0.00003 0.00000 0.00012 0.00012 2.04568 A3 2.13572 -0.00006 0.00000 0.00066 0.00066 2.13638 A4 2.09200 -0.00003 0.00000 -0.00009 -0.00009 2.09191 A5 2.07727 -0.00005 0.00000 0.00041 0.00041 2.07768 A6 1.80262 0.00001 0.00000 -0.00115 -0.00115 1.80147 A7 2.00125 -0.00002 0.00000 0.00025 0.00025 2.00150 A8 1.77640 0.00002 0.00000 -0.00035 -0.00035 1.77605 A9 1.57056 0.00016 0.00000 0.00050 0.00050 1.57106 A10 2.07729 -0.00005 0.00000 0.00037 0.00037 2.07766 A11 2.09199 -0.00003 0.00000 -0.00007 -0.00007 2.09192 A12 1.80262 0.00001 0.00000 -0.00113 -0.00113 1.80149 A13 2.00125 -0.00002 0.00000 0.00027 0.00027 2.00151 A14 1.57055 0.00016 0.00000 0.00053 0.00053 1.57107 A15 1.77642 0.00002 0.00000 -0.00042 -0.00042 1.77601 A16 2.04557 0.00003 0.00000 0.00012 0.00012 2.04568 A17 2.04557 0.00003 0.00000 0.00011 0.00011 2.04568 A18 2.13572 -0.00006 0.00000 0.00066 0.00066 2.13638 A19 1.80261 0.00001 0.00000 -0.00113 -0.00113 1.80149 A20 1.77643 0.00002 0.00000 -0.00042 -0.00042 1.77601 A21 1.57055 0.00016 0.00000 0.00052 0.00052 1.57108 A22 2.09199 -0.00003 0.00000 -0.00007 -0.00007 2.09192 A23 2.07729 -0.00005 0.00000 0.00037 0.00037 2.07766 A24 2.00124 -0.00002 0.00000 0.00027 0.00027 2.00151 A25 1.80262 0.00001 0.00000 -0.00115 -0.00115 1.80147 A26 1.57056 0.00016 0.00000 0.00050 0.00050 1.57106 A27 1.77639 0.00002 0.00000 -0.00035 -0.00035 1.77605 A28 2.07727 -0.00005 0.00000 0.00041 0.00041 2.07768 A29 2.09200 -0.00003 0.00000 -0.00009 -0.00009 2.09191 A30 2.00126 -0.00002 0.00000 0.00024 0.00024 2.00150 D1 0.30810 0.00005 0.00000 -0.00228 -0.00228 0.30582 D2 2.93162 -0.00016 0.00000 -0.00101 -0.00101 2.93060 D3 -1.64971 0.00002 0.00000 -0.00098 -0.00098 -1.65069 D4 3.08520 0.00003 0.00000 0.00051 0.00051 3.08571 D5 -0.57447 -0.00017 0.00000 0.00178 0.00178 -0.57269 D6 1.12739 0.00001 0.00000 0.00181 0.00181 1.12920 D7 -2.93142 0.00016 0.00000 0.00059 0.00059 -2.93083 D8 -0.30791 -0.00005 0.00000 0.00187 0.00187 -0.30604 D9 1.64993 -0.00003 0.00000 0.00051 0.00051 1.65044 D10 0.57466 0.00017 0.00000 -0.00220 -0.00220 0.57246 D11 -3.08501 -0.00003 0.00000 -0.00091 -0.00091 -3.08592 D12 -1.12718 -0.00001 0.00000 -0.00227 -0.00227 -1.12945 D13 -0.00022 0.00000 0.00000 0.00046 0.00046 0.00025 D14 2.17934 -0.00002 0.00000 -0.00026 -0.00026 2.17907 D15 -2.09276 0.00001 0.00000 0.00009 0.00009 -2.09267 D16 -2.17978 0.00002 0.00000 0.00120 0.00120 -2.17858 D17 -0.00022 0.00000 0.00000 0.00047 0.00047 0.00025 D18 2.01087 0.00002 0.00000 0.00083 0.00083 2.01170 D19 2.09231 -0.00001 0.00000 0.00087 0.00087 2.09317 D20 -2.01133 -0.00002 0.00000 0.00014 0.00014 -2.01119 D21 -0.00023 0.00000 0.00000 0.00049 0.00049 0.00026 D22 -0.00022 0.00000 0.00000 0.00046 0.00046 0.00024 D23 2.09231 -0.00001 0.00000 0.00086 0.00086 2.09317 D24 -2.17978 0.00002 0.00000 0.00120 0.00119 -2.17858 D25 -2.09276 0.00001 0.00000 0.00009 0.00009 -2.09267 D26 -0.00023 0.00000 0.00000 0.00049 0.00049 0.00026 D27 2.01087 0.00002 0.00000 0.00082 0.00082 2.01169 D28 2.17933 -0.00002 0.00000 -0.00027 -0.00026 2.17907 D29 -2.01133 -0.00002 0.00000 0.00014 0.00014 -2.01119 D30 -0.00022 0.00000 0.00000 0.00047 0.00047 0.00025 D31 1.64992 -0.00003 0.00000 0.00052 0.00052 1.65044 D32 -0.30792 -0.00005 0.00000 0.00188 0.00188 -0.30604 D33 -2.93142 0.00016 0.00000 0.00059 0.00059 -2.93083 D34 -1.12718 -0.00001 0.00000 -0.00227 -0.00227 -1.12945 D35 -3.08502 -0.00003 0.00000 -0.00091 -0.00091 -3.08593 D36 0.57467 0.00017 0.00000 -0.00220 -0.00220 0.57246 D37 -1.64971 0.00002 0.00000 -0.00098 -0.00098 -1.65069 D38 2.93162 -0.00016 0.00000 -0.00102 -0.00102 2.93061 D39 0.30810 0.00005 0.00000 -0.00228 -0.00228 0.30582 D40 1.12739 0.00001 0.00000 0.00182 0.00182 1.12921 D41 -0.57446 -0.00018 0.00000 0.00178 0.00178 -0.57269 D42 3.08520 0.00003 0.00000 0.00051 0.00051 3.08571 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-3.982726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000887 1.429743 -0.412579 2 1 0 0.000901 1.619001 -1.486413 3 6 0 1.220495 1.110725 0.177435 4 1 0 2.147325 1.331396 -0.343691 5 1 0 1.298209 1.111032 1.260494 6 6 0 -1.219001 1.112223 0.177674 7 1 0 -1.296427 1.112423 1.260754 8 1 0 -2.145671 1.334209 -0.343175 9 6 0 -0.000892 -1.429715 -0.412690 10 1 0 -0.000913 -1.618892 -1.486538 11 6 0 1.218999 -1.112241 0.177581 12 1 0 2.145666 -1.334189 -0.343289 13 1 0 1.296429 -1.112526 1.260660 14 6 0 -1.220496 -1.110744 0.177357 15 1 0 -1.298202 -1.111132 1.260417 16 1 0 -2.147330 -1.331374 -0.343780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090384 0.000000 3 C 1.391882 2.124652 0.000000 4 H 2.149794 2.448605 1.085948 0.000000 5 H 2.140980 3.080022 1.085843 1.828379 0.000000 6 C 1.391885 2.124657 2.439497 3.413504 2.740228 7 H 2.140971 3.080033 2.740160 3.805472 2.594636 8 H 2.149803 2.448646 3.413511 4.292997 3.805505 9 C 2.859459 3.232268 2.879908 3.499048 3.307961 10 H 3.232270 3.237893 3.422200 3.824294 4.084898 11 C 2.879891 3.422327 2.222967 2.665498 2.474252 12 H 3.499172 3.824668 2.665464 2.665586 3.044571 13 H 3.307763 4.084856 2.474265 3.044787 2.223559 14 C 2.879909 3.422199 3.300509 4.192584 3.528930 15 H 3.307959 4.084895 3.528928 4.517827 3.417508 16 H 3.499048 3.824293 4.192584 5.053159 4.517829 6 7 8 9 10 6 C 0.000000 7 H 1.085844 0.000000 8 H 1.085946 1.828385 0.000000 9 C 2.879891 3.307762 3.499169 0.000000 10 H 3.422328 4.084856 3.824666 1.090384 0.000000 11 C 3.300316 3.528422 4.192530 1.391884 2.124658 12 H 4.192532 4.517396 5.053308 2.149803 2.448648 13 H 3.528422 3.416621 4.517394 2.140970 3.080033 14 C 2.222968 2.474264 2.665463 1.391881 2.124652 15 H 2.474250 2.223556 3.044569 2.140980 3.080023 16 H 2.665498 3.044784 2.665583 2.149795 2.448606 11 12 13 14 15 11 C 0.000000 12 H 1.085946 0.000000 13 H 1.085844 1.828385 0.000000 14 C 2.439496 3.413510 2.740157 0.000000 15 H 2.740225 3.805503 2.594631 1.085844 0.000000 16 H 3.413504 4.292997 3.805470 1.085948 1.828379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429746 0.000312 -0.412668 2 1 0 1.619004 0.000457 -1.486502 3 6 0 1.111751 -1.219564 0.177346 4 1 0 1.333200 -2.146208 -0.343780 5 1 0 1.112124 -1.297277 1.260405 6 6 0 1.111202 1.219933 0.177584 7 1 0 1.111337 1.297358 1.260665 8 1 0 1.332410 2.146788 -0.343265 9 6 0 -1.429713 -0.000309 -0.412779 10 1 0 -1.618890 -0.000447 -1.486628 11 6 0 -1.111216 -1.219933 0.177491 12 1 0 -1.332386 -2.146786 -0.343378 13 1 0 -1.111436 -1.297364 1.260571 14 6 0 -1.111765 1.219562 0.177268 15 1 0 -1.112219 1.297268 1.260327 16 1 0 -1.333173 2.146211 -0.343869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447993 3.5412128 2.2707804 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9406397151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.74D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000183 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.558639112 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004518 0.000194571 0.000016444 2 1 -0.000000890 0.000043125 0.000008904 3 6 0.000027590 -0.000113969 -0.000014417 4 1 -0.000004626 0.000030594 0.000005665 5 1 0.000002300 0.000129191 -0.000001727 6 6 -0.000022799 -0.000109097 -0.000017556 7 1 -0.000003163 0.000132980 -0.000001945 8 1 0.000003598 0.000028045 0.000004654 9 6 0.000004045 -0.000194946 0.000016500 10 1 0.000000966 -0.000043042 0.000008880 11 6 0.000023063 0.000109305 -0.000017472 12 1 -0.000003479 -0.000027966 0.000004489 13 1 0.000003171 -0.000132893 -0.000001816 14 6 -0.000027733 0.000114011 -0.000014438 15 1 -0.000002293 -0.000129294 -0.000001900 16 1 0.000004769 -0.000030615 0.000005735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194946 RMS 0.000065539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167827 RMS 0.000042407 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03102 0.00113 0.00496 0.00640 0.01348 Eigenvalues --- 0.01601 0.03100 0.03101 0.03575 0.04095 Eigenvalues --- 0.04467 0.04984 0.05151 0.05438 0.05818 Eigenvalues --- 0.05882 0.06106 0.06150 0.07322 0.07934 Eigenvalues --- 0.09306 0.11065 0.11344 0.11392 0.11933 Eigenvalues --- 0.12204 0.15187 0.21870 0.32700 0.32766 Eigenvalues --- 0.33479 0.33777 0.34110 0.34178 0.34302 Eigenvalues --- 0.34511 0.34977 0.35362 0.35445 0.38095 Eigenvalues --- 0.39320 0.44695 Eigenvectors required to have negative eigenvalues: R9 R6 D38 D2 D7 1 0.49880 -0.49865 0.15723 -0.15720 -0.15715 D33 D41 D5 D10 D36 1 0.15706 0.15537 -0.15532 -0.15532 0.15521 RFO step: Lambda0=2.301509677D-13 Lambda=-1.50023784D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078492 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R2 2.63028 0.00005 0.00000 0.00009 0.00009 2.63036 R3 2.63028 0.00004 0.00000 0.00006 0.00006 2.63034 R4 2.05214 0.00000 0.00000 0.00001 0.00001 2.05215 R5 2.05195 0.00000 0.00000 0.00003 0.00003 2.05197 R6 4.20080 0.00017 0.00000 0.00256 0.00256 4.20336 R7 2.05195 0.00000 0.00000 0.00003 0.00003 2.05198 R8 2.05214 0.00000 0.00000 0.00001 0.00001 2.05215 R9 4.20080 0.00017 0.00000 0.00256 0.00256 4.20336 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.63028 0.00004 0.00000 0.00006 0.00006 2.63034 R12 2.63027 0.00005 0.00000 0.00009 0.00009 2.63036 R13 2.05214 0.00000 0.00000 0.00001 0.00001 2.05215 R14 2.05195 0.00000 0.00000 0.00003 0.00003 2.05198 R15 2.05195 0.00000 0.00000 0.00003 0.00003 2.05197 R16 2.05214 0.00000 0.00000 0.00001 0.00001 2.05215 A1 2.04568 0.00001 0.00000 0.00006 0.00006 2.04574 A2 2.04568 0.00001 0.00000 0.00006 0.00006 2.04574 A3 2.13638 -0.00004 0.00000 0.00011 0.00011 2.13649 A4 2.09191 -0.00001 0.00000 -0.00016 -0.00016 2.09175 A5 2.07768 -0.00003 0.00000 -0.00007 -0.00007 2.07761 A6 1.80147 0.00002 0.00000 -0.00012 -0.00012 1.80135 A7 2.00150 -0.00001 0.00000 -0.00004 -0.00004 2.00146 A8 1.77605 0.00001 0.00000 0.00009 0.00009 1.77614 A9 1.57106 0.00007 0.00000 0.00062 0.00062 1.57168 A10 2.07766 -0.00003 0.00000 -0.00013 -0.00013 2.07753 A11 2.09192 -0.00001 0.00000 -0.00009 -0.00009 2.09183 A12 1.80149 0.00001 0.00000 -0.00015 -0.00015 1.80134 A13 2.00151 -0.00001 0.00000 -0.00004 -0.00004 2.00147 A14 1.57107 0.00007 0.00000 0.00069 0.00069 1.57176 A15 1.77601 0.00001 0.00000 0.00002 0.00002 1.77603 A16 2.04568 0.00001 0.00000 0.00006 0.00006 2.04574 A17 2.04568 0.00001 0.00000 0.00006 0.00006 2.04574 A18 2.13638 -0.00004 0.00000 0.00011 0.00011 2.13649 A19 1.80149 0.00001 0.00000 -0.00015 -0.00015 1.80134 A20 1.77601 0.00001 0.00000 0.00002 0.00002 1.77603 A21 1.57108 0.00007 0.00000 0.00069 0.00069 1.57176 A22 2.09192 -0.00001 0.00000 -0.00009 -0.00009 2.09183 A23 2.07766 -0.00003 0.00000 -0.00013 -0.00013 2.07753 A24 2.00151 -0.00001 0.00000 -0.00004 -0.00004 2.00147 A25 1.80147 0.00002 0.00000 -0.00012 -0.00012 1.80135 A26 1.57106 0.00007 0.00000 0.00062 0.00062 1.57168 A27 1.77605 0.00001 0.00000 0.00009 0.00009 1.77614 A28 2.07768 -0.00003 0.00000 -0.00007 -0.00007 2.07761 A29 2.09191 -0.00001 0.00000 -0.00016 -0.00016 2.09175 A30 2.00150 -0.00001 0.00000 -0.00004 -0.00004 2.00146 D1 0.30582 0.00003 0.00000 -0.00071 -0.00071 0.30512 D2 2.93060 -0.00007 0.00000 -0.00130 -0.00130 2.92930 D3 -1.65069 0.00001 0.00000 -0.00066 -0.00066 -1.65135 D4 3.08571 0.00001 0.00000 0.00003 0.00003 3.08574 D5 -0.57269 -0.00009 0.00000 -0.00057 -0.00057 -0.57326 D6 1.12920 -0.00001 0.00000 0.00008 0.00008 1.12928 D7 -2.93083 0.00008 0.00000 0.00106 0.00106 -2.92977 D8 -0.30604 -0.00003 0.00000 0.00050 0.00050 -0.30554 D9 1.65044 -0.00001 0.00000 0.00037 0.00037 1.65081 D10 0.57246 0.00010 0.00000 0.00032 0.00032 0.57279 D11 -3.08592 -0.00001 0.00000 -0.00024 -0.00024 -3.08616 D12 -1.12945 0.00001 0.00000 -0.00037 -0.00037 -1.12981 D13 0.00025 0.00000 0.00000 0.00031 0.00031 0.00056 D14 2.17907 0.00000 0.00000 0.00016 0.00016 2.17923 D15 -2.09267 0.00001 0.00000 0.00028 0.00028 -2.09239 D16 -2.17858 0.00000 0.00000 0.00050 0.00050 -2.17808 D17 0.00025 0.00000 0.00000 0.00034 0.00034 0.00059 D18 2.01170 0.00001 0.00000 0.00046 0.00046 2.01216 D19 2.09317 -0.00001 0.00000 0.00039 0.00039 2.09356 D20 -2.01119 -0.00001 0.00000 0.00023 0.00023 -2.01095 D21 0.00026 0.00000 0.00000 0.00035 0.00035 0.00062 D22 0.00024 0.00000 0.00000 0.00031 0.00031 0.00056 D23 2.09317 -0.00001 0.00000 0.00039 0.00039 2.09356 D24 -2.17858 0.00000 0.00000 0.00050 0.00050 -2.17808 D25 -2.09267 0.00001 0.00000 0.00028 0.00028 -2.09239 D26 0.00026 0.00000 0.00000 0.00036 0.00036 0.00062 D27 2.01169 0.00001 0.00000 0.00047 0.00047 2.01216 D28 2.17907 0.00000 0.00000 0.00016 0.00016 2.17923 D29 -2.01119 -0.00001 0.00000 0.00024 0.00024 -2.01095 D30 0.00025 0.00000 0.00000 0.00035 0.00035 0.00059 D31 1.65044 -0.00001 0.00000 0.00037 0.00037 1.65081 D32 -0.30604 -0.00003 0.00000 0.00050 0.00050 -0.30554 D33 -2.93083 0.00008 0.00000 0.00106 0.00106 -2.92977 D34 -1.12945 0.00001 0.00000 -0.00036 -0.00036 -1.12981 D35 -3.08593 -0.00001 0.00000 -0.00023 -0.00023 -3.08616 D36 0.57246 0.00010 0.00000 0.00033 0.00033 0.57279 D37 -1.65069 0.00001 0.00000 -0.00066 -0.00066 -1.65134 D38 2.93061 -0.00007 0.00000 -0.00130 -0.00130 2.92930 D39 0.30582 0.00003 0.00000 -0.00070 -0.00070 0.30512 D40 1.12921 -0.00001 0.00000 0.00008 0.00008 1.12928 D41 -0.57269 -0.00009 0.00000 -0.00057 -0.00057 -0.57326 D42 3.08571 0.00001 0.00000 0.00003 0.00003 3.08574 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002849 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-7.501142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000844 1.430249 -0.412581 2 1 0 0.000725 1.619941 -1.486338 3 6 0 1.220607 1.111416 0.177323 4 1 0 2.147252 1.332085 -0.344140 5 1 0 1.298572 1.112539 1.260378 6 6 0 -1.219032 1.112888 0.177855 7 1 0 -1.296321 1.113696 1.260961 8 1 0 -2.145696 1.334994 -0.342959 9 6 0 -0.000850 -1.430222 -0.412690 10 1 0 -0.000737 -1.619830 -1.486463 11 6 0 1.219030 -1.112906 0.177763 12 1 0 2.145691 -1.334974 -0.343074 13 1 0 1.296327 -1.113799 1.260868 14 6 0 -1.220609 -1.111435 0.177245 15 1 0 -1.298568 -1.112640 1.260300 16 1 0 -2.147257 -1.332063 -0.344230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090384 0.000000 3 C 1.391927 2.124730 0.000000 4 H 2.149741 2.448481 1.085951 0.000000 5 H 2.140988 3.079986 1.085858 1.828370 0.000000 6 C 1.391916 2.124724 2.439639 3.413560 2.740471 7 H 2.140931 3.079979 2.740293 3.805554 2.594893 8 H 2.149780 2.448598 3.413601 4.292949 3.805674 9 C 2.860472 3.233607 2.880972 3.499912 3.309575 10 H 3.233605 3.239771 3.423385 3.825253 4.086462 11 C 2.880993 3.423734 2.224323 2.666826 2.476083 12 H 3.500237 3.826154 2.666724 2.667060 3.046143 13 H 3.309212 4.086448 2.476163 3.046715 2.226338 14 C 2.880972 3.423387 3.301606 4.193462 3.530652 15 H 3.309575 4.086463 3.530652 4.519356 3.420022 16 H 3.499911 3.825254 4.193461 5.053761 4.519356 6 7 8 9 10 6 C 0.000000 7 H 1.085860 0.000000 8 H 1.085949 1.828379 0.000000 9 C 2.880993 3.309211 3.500236 0.000000 10 H 3.423732 4.086446 3.826152 1.090384 0.000000 11 C 3.301258 3.529599 4.193418 1.391916 2.124723 12 H 4.193418 4.518447 5.054180 2.149780 2.448598 13 H 3.529600 3.418122 4.518448 2.140932 3.079979 14 C 2.224323 2.476163 2.666723 1.391927 2.124730 15 H 2.476082 2.226337 3.046141 2.140988 3.079986 16 H 2.666826 3.046714 2.667058 2.149741 2.448480 11 12 13 14 15 11 C 0.000000 12 H 1.085949 0.000000 13 H 1.085861 1.828379 0.000000 14 C 2.439640 3.413602 2.740294 0.000000 15 H 2.740472 3.805675 2.594895 1.085858 0.000000 16 H 3.413561 4.292949 3.805555 1.085951 1.828370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430252 0.000504 -0.412685 2 1 0 1.619943 0.000802 -1.486443 3 6 0 1.112570 -1.219559 0.177219 4 1 0 1.334113 -2.145996 -0.344244 5 1 0 1.113766 -1.297523 1.260274 6 6 0 1.111739 1.220080 0.177751 7 1 0 1.112475 1.297370 1.260857 8 1 0 1.332972 2.146953 -0.343063 9 6 0 -1.430220 -0.000501 -0.412795 10 1 0 -1.619827 -0.000793 -1.486567 11 6 0 -1.111753 -1.220081 0.177659 12 1 0 -1.332946 -2.146951 -0.343178 13 1 0 -1.112573 -1.297379 1.260764 14 6 0 -1.112584 1.219558 0.177141 15 1 0 -1.113862 1.297516 1.260196 16 1 0 -1.334086 2.145998 -0.344334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443960 3.5378760 2.2693228 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8958920735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.75D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.558640040 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000976 0.000121008 0.000037597 2 1 -0.000000859 0.000005008 0.000001882 3 6 -0.000006906 -0.000091425 -0.000024328 4 1 -0.000000492 0.000015739 0.000006865 5 1 0.000000221 0.000046213 -0.000001351 6 6 0.000006885 -0.000088177 -0.000022336 7 1 -0.000004242 0.000050874 -0.000001368 8 1 0.000001670 0.000012441 0.000003046 9 6 -0.000000638 -0.000120857 0.000037607 10 1 0.000000823 -0.000005101 0.000001912 11 6 -0.000007057 0.000088184 -0.000022389 12 1 -0.000001805 -0.000012379 0.000003089 13 1 0.000004216 -0.000050867 -0.000001433 14 6 0.000007064 0.000091394 -0.000024358 15 1 -0.000000234 -0.000046274 -0.000001246 16 1 0.000000378 -0.000015780 0.000006812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121008 RMS 0.000040104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045360 RMS 0.000014919 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03102 0.00162 0.00496 0.00640 0.01323 Eigenvalues --- 0.01991 0.03100 0.03101 0.03583 0.04095 Eigenvalues --- 0.04467 0.04985 0.05151 0.05389 0.05819 Eigenvalues --- 0.05882 0.06100 0.06151 0.06967 0.07934 Eigenvalues --- 0.08497 0.09356 0.11344 0.11392 0.11933 Eigenvalues --- 0.12204 0.15188 0.21553 0.32700 0.32766 Eigenvalues --- 0.33479 0.33776 0.34110 0.34178 0.34302 Eigenvalues --- 0.34509 0.34977 0.35362 0.35445 0.38095 Eigenvalues --- 0.39319 0.44693 Eigenvectors required to have negative eigenvalues: R9 R6 D38 D2 D7 1 0.49878 -0.49867 0.15720 -0.15719 -0.15713 D33 D41 D10 D5 D36 1 0.15704 0.15535 -0.15531 -0.15530 0.15518 RFO step: Lambda0=2.879640970D-15 Lambda=-3.82828116D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055269 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R2 2.63036 0.00000 0.00000 0.00010 0.00010 2.63046 R3 2.63034 0.00000 0.00000 0.00008 0.00008 2.63042 R4 2.05215 0.00000 0.00000 0.00003 0.00003 2.05218 R5 2.05197 0.00000 0.00000 0.00002 0.00002 2.05200 R6 4.20336 0.00004 0.00000 -0.00108 -0.00108 4.20228 R7 2.05198 0.00000 0.00000 0.00003 0.00003 2.05201 R8 2.05215 0.00000 0.00000 0.00002 0.00002 2.05217 R9 4.20336 0.00004 0.00000 -0.00108 -0.00108 4.20228 R10 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R11 2.63034 0.00000 0.00000 0.00008 0.00008 2.63042 R12 2.63036 0.00000 0.00000 0.00010 0.00010 2.63046 R13 2.05215 0.00000 0.00000 0.00002 0.00002 2.05217 R14 2.05198 0.00000 0.00000 0.00003 0.00003 2.05201 R15 2.05197 0.00000 0.00000 0.00002 0.00002 2.05200 R16 2.05215 0.00000 0.00000 0.00003 0.00003 2.05218 A1 2.04574 0.00001 0.00000 -0.00003 -0.00003 2.04571 A2 2.04574 0.00001 0.00000 -0.00002 -0.00002 2.04572 A3 2.13649 -0.00002 0.00000 -0.00010 -0.00010 2.13639 A4 2.09175 -0.00001 0.00000 -0.00023 -0.00023 2.09152 A5 2.07761 -0.00001 0.00000 -0.00010 -0.00010 2.07751 A6 1.80135 0.00001 0.00000 0.00034 0.00034 1.80169 A7 2.00146 0.00000 0.00000 -0.00021 -0.00021 2.00124 A8 1.77614 0.00001 0.00000 0.00029 0.00029 1.77643 A9 1.57168 0.00002 0.00000 0.00047 0.00047 1.57216 A10 2.07753 -0.00001 0.00000 -0.00020 -0.00020 2.07733 A11 2.09183 0.00000 0.00000 -0.00013 -0.00013 2.09170 A12 1.80134 0.00001 0.00000 0.00031 0.00031 1.80166 A13 2.00147 0.00000 0.00000 -0.00019 -0.00019 2.00128 A14 1.57176 0.00002 0.00000 0.00061 0.00061 1.57237 A15 1.77603 0.00001 0.00000 0.00012 0.00012 1.77615 A16 2.04574 0.00001 0.00000 -0.00002 -0.00002 2.04572 A17 2.04574 0.00001 0.00000 -0.00003 -0.00003 2.04571 A18 2.13649 -0.00002 0.00000 -0.00010 -0.00010 2.13639 A19 1.80134 0.00001 0.00000 0.00031 0.00031 1.80166 A20 1.77603 0.00001 0.00000 0.00012 0.00012 1.77615 A21 1.57176 0.00002 0.00000 0.00061 0.00061 1.57238 A22 2.09183 0.00000 0.00000 -0.00013 -0.00013 2.09170 A23 2.07753 -0.00001 0.00000 -0.00020 -0.00020 2.07733 A24 2.00147 0.00000 0.00000 -0.00019 -0.00019 2.00128 A25 1.80135 0.00001 0.00000 0.00034 0.00034 1.80169 A26 1.57168 0.00002 0.00000 0.00047 0.00047 1.57215 A27 1.77614 0.00001 0.00000 0.00029 0.00029 1.77643 A28 2.07761 -0.00001 0.00000 -0.00010 -0.00010 2.07751 A29 2.09175 -0.00001 0.00000 -0.00023 -0.00023 2.09152 A30 2.00146 0.00000 0.00000 -0.00021 -0.00021 2.00124 D1 0.30512 0.00002 0.00000 -0.00006 -0.00006 0.30506 D2 2.92930 -0.00002 0.00000 -0.00128 -0.00128 2.92802 D3 -1.65135 0.00000 0.00000 -0.00055 -0.00055 -1.65190 D4 3.08574 0.00000 0.00000 -0.00052 -0.00052 3.08523 D5 -0.57326 -0.00004 0.00000 -0.00174 -0.00174 -0.57500 D6 1.12928 -0.00002 0.00000 -0.00101 -0.00101 1.12827 D7 -2.92977 0.00003 0.00000 0.00066 0.00066 -2.92911 D8 -0.30554 -0.00002 0.00000 -0.00050 -0.00050 -0.30604 D9 1.65081 0.00000 0.00000 -0.00019 -0.00019 1.65062 D10 0.57279 0.00005 0.00000 0.00112 0.00112 0.57390 D11 -3.08616 0.00000 0.00000 -0.00004 -0.00004 -3.08621 D12 -1.12981 0.00002 0.00000 0.00027 0.00027 -1.12955 D13 0.00056 0.00000 0.00000 0.00078 0.00078 0.00133 D14 2.17923 0.00000 0.00000 0.00081 0.00081 2.18004 D15 -2.09239 0.00000 0.00000 0.00077 0.00077 -2.09162 D16 -2.17808 0.00000 0.00000 0.00077 0.00077 -2.17731 D17 0.00059 0.00000 0.00000 0.00081 0.00081 0.00140 D18 2.01216 0.00000 0.00000 0.00076 0.00076 2.01292 D19 2.09356 -0.00001 0.00000 0.00085 0.00085 2.09441 D20 -2.01095 0.00000 0.00000 0.00089 0.00089 -2.01006 D21 0.00062 0.00000 0.00000 0.00085 0.00085 0.00146 D22 0.00056 0.00000 0.00000 0.00078 0.00078 0.00133 D23 2.09356 -0.00001 0.00000 0.00085 0.00085 2.09441 D24 -2.17808 0.00000 0.00000 0.00077 0.00077 -2.17731 D25 -2.09239 0.00000 0.00000 0.00077 0.00077 -2.09161 D26 0.00062 0.00000 0.00000 0.00085 0.00085 0.00146 D27 2.01216 0.00000 0.00000 0.00076 0.00076 2.01293 D28 2.17923 0.00000 0.00000 0.00081 0.00081 2.18005 D29 -2.01095 0.00000 0.00000 0.00089 0.00089 -2.01006 D30 0.00059 0.00000 0.00000 0.00081 0.00081 0.00140 D31 1.65081 0.00000 0.00000 -0.00019 -0.00019 1.65062 D32 -0.30554 -0.00002 0.00000 -0.00050 -0.00050 -0.30604 D33 -2.92977 0.00003 0.00000 0.00066 0.00066 -2.92911 D34 -1.12981 0.00002 0.00000 0.00027 0.00027 -1.12954 D35 -3.08616 0.00000 0.00000 -0.00004 -0.00004 -3.08621 D36 0.57279 0.00005 0.00000 0.00112 0.00112 0.57391 D37 -1.65134 0.00000 0.00000 -0.00056 -0.00056 -1.65190 D38 2.92930 -0.00002 0.00000 -0.00129 -0.00129 2.92802 D39 0.30512 0.00002 0.00000 -0.00006 -0.00006 0.30505 D40 1.12928 -0.00002 0.00000 -0.00101 -0.00101 1.12827 D41 -0.57326 -0.00004 0.00000 -0.00174 -0.00174 -0.57500 D42 3.08574 0.00000 0.00000 -0.00052 -0.00052 3.08523 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.914060D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3919 -DE/DX = 0.0 ! ! R4 R(3,4) 1.086 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2243 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R9 R(6,14) 2.2243 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3919 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3919 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R16 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.2121 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.2124 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.4118 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.8485 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0382 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.21 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.6751 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.7653 -DE/DX = 0.0 ! ! A9 A(5,3,11) 90.0508 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0337 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.8532 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.2093 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.676 -DE/DX = 0.0 ! ! A14 A(7,6,14) 90.0554 -DE/DX = 0.0 ! ! A15 A(8,6,14) 101.7587 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.2124 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.2121 -DE/DX = 0.0 ! ! A18 A(11,9,14) 122.4119 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.2092 -DE/DX = 0.0 ! ! A20 A(3,11,12) 101.7588 -DE/DX = 0.0 ! ! A21 A(3,11,13) 90.0555 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.8532 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0337 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.676 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.21 -DE/DX = 0.0 ! ! A26 A(6,14,15) 90.0508 -DE/DX = 0.0 ! ! A27 A(6,14,16) 101.7653 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0382 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.8485 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6752 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 17.4818 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 167.8366 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -94.6151 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 176.8001 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -32.8451 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 64.7031 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -167.8635 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -17.506 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 94.5846 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 32.8183 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -176.8241 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -64.7336 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 0.0319 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 124.8607 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -119.8849 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -124.7949 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 0.034 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 115.2883 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 119.9521 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -115.2191 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 0.0353 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 0.0319 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 119.9521 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -124.7948 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -119.8849 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 0.0353 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 115.2884 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 124.8608 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -115.219 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 0.034 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 94.5845 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -17.5061 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -167.8636 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -64.7336 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -176.8242 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 32.8183 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -94.615 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 167.8368 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 17.4819 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 64.7031 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -32.8451 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 176.8 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000844 1.430249 -0.412581 2 1 0 0.000725 1.619941 -1.486338 3 6 0 1.220607 1.111416 0.177323 4 1 0 2.147252 1.332085 -0.344140 5 1 0 1.298572 1.112539 1.260378 6 6 0 -1.219032 1.112888 0.177855 7 1 0 -1.296321 1.113696 1.260961 8 1 0 -2.145696 1.334994 -0.342959 9 6 0 -0.000850 -1.430222 -0.412690 10 1 0 -0.000737 -1.619830 -1.486463 11 6 0 1.219030 -1.112906 0.177763 12 1 0 2.145691 -1.334974 -0.343074 13 1 0 1.296327 -1.113799 1.260868 14 6 0 -1.220609 -1.111435 0.177245 15 1 0 -1.298568 -1.112640 1.260300 16 1 0 -2.147257 -1.332063 -0.344230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090384 0.000000 3 C 1.391927 2.124730 0.000000 4 H 2.149741 2.448481 1.085951 0.000000 5 H 2.140988 3.079986 1.085858 1.828370 0.000000 6 C 1.391916 2.124724 2.439639 3.413560 2.740471 7 H 2.140931 3.079979 2.740293 3.805554 2.594893 8 H 2.149780 2.448598 3.413601 4.292949 3.805674 9 C 2.860472 3.233607 2.880972 3.499912 3.309575 10 H 3.233605 3.239771 3.423385 3.825253 4.086462 11 C 2.880993 3.423734 2.224323 2.666826 2.476083 12 H 3.500237 3.826154 2.666724 2.667060 3.046143 13 H 3.309212 4.086448 2.476163 3.046715 2.226338 14 C 2.880972 3.423387 3.301606 4.193462 3.530652 15 H 3.309575 4.086463 3.530652 4.519356 3.420022 16 H 3.499911 3.825254 4.193461 5.053761 4.519356 6 7 8 9 10 6 C 0.000000 7 H 1.085860 0.000000 8 H 1.085949 1.828379 0.000000 9 C 2.880993 3.309211 3.500236 0.000000 10 H 3.423732 4.086446 3.826152 1.090384 0.000000 11 C 3.301258 3.529599 4.193418 1.391916 2.124723 12 H 4.193418 4.518447 5.054180 2.149780 2.448598 13 H 3.529600 3.418122 4.518448 2.140932 3.079979 14 C 2.224323 2.476163 2.666723 1.391927 2.124730 15 H 2.476082 2.226337 3.046141 2.140988 3.079986 16 H 2.666826 3.046714 2.667058 2.149741 2.448480 11 12 13 14 15 11 C 0.000000 12 H 1.085949 0.000000 13 H 1.085861 1.828379 0.000000 14 C 2.439640 3.413602 2.740294 0.000000 15 H 2.740472 3.805675 2.594895 1.085858 0.000000 16 H 3.413561 4.292949 3.805555 1.085951 1.828370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430252 0.000504 -0.412685 2 1 0 1.619943 0.000802 -1.486443 3 6 0 1.112570 -1.219559 0.177219 4 1 0 1.334113 -2.145996 -0.344244 5 1 0 1.113766 -1.297523 1.260274 6 6 0 1.111739 1.220080 0.177751 7 1 0 1.112475 1.297370 1.260857 8 1 0 1.332972 2.146953 -0.343063 9 6 0 -1.430220 -0.000501 -0.412795 10 1 0 -1.619827 -0.000793 -1.486567 11 6 0 -1.111753 -1.220081 0.177659 12 1 0 -1.332946 -2.146951 -0.343178 13 1 0 -1.112573 -1.297379 1.260764 14 6 0 -1.112584 1.219558 0.177141 15 1 0 -1.113862 1.297516 1.260196 16 1 0 -1.334086 2.145998 -0.344334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443960 3.5378760 2.2693228 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18461 -10.18461 -10.18461 -10.18460 -10.17325 Alpha occ. eigenvalues -- -10.17323 -0.79553 -0.75860 -0.68374 -0.63944 Alpha occ. eigenvalues -- -0.56171 -0.52522 -0.47551 -0.44924 -0.43478 Alpha occ. eigenvalues -- -0.39920 -0.37866 -0.36633 -0.35445 -0.34030 Alpha occ. eigenvalues -- -0.33344 -0.22691 -0.21506 Alpha virt. eigenvalues -- 0.00255 0.00409 0.09655 0.11589 0.12940 Alpha virt. eigenvalues -- 0.13280 0.13991 0.17776 0.18767 0.19076 Alpha virt. eigenvalues -- 0.19579 0.23181 0.23479 0.26835 0.32905 Alpha virt. eigenvalues -- 0.36027 0.40707 0.47829 0.49747 0.54495 Alpha virt. eigenvalues -- 0.54662 0.54756 0.58112 0.60222 0.61807 Alpha virt. eigenvalues -- 0.64383 0.64688 0.66885 0.69888 0.72115 Alpha virt. eigenvalues -- 0.76282 0.78363 0.81584 0.85041 0.85103 Alpha virt. eigenvalues -- 0.85702 0.85714 0.88276 0.89245 0.91104 Alpha virt. eigenvalues -- 0.92703 0.93548 0.96055 0.99358 1.07412 Alpha virt. eigenvalues -- 1.12470 1.18325 1.18798 1.26155 1.36882 Alpha virt. eigenvalues -- 1.41106 1.43566 1.44608 1.48522 1.53740 Alpha virt. eigenvalues -- 1.55244 1.62228 1.66721 1.77286 1.77647 Alpha virt. eigenvalues -- 1.81504 1.90542 1.92278 1.94482 1.96144 Alpha virt. eigenvalues -- 2.00428 2.00602 2.03520 2.04434 2.07014 Alpha virt. eigenvalues -- 2.07521 2.13197 2.18637 2.20276 2.24390 Alpha virt. eigenvalues -- 2.29484 2.32559 2.33249 2.35453 2.36402 Alpha virt. eigenvalues -- 2.38727 2.40399 2.40414 2.50318 2.51618 Alpha virt. eigenvalues -- 2.51849 2.56353 2.56850 2.57863 2.58606 Alpha virt. eigenvalues -- 2.61083 2.62525 2.68044 2.81422 2.81926 Alpha virt. eigenvalues -- 2.82674 2.84230 2.88452 2.93069 3.01761 Alpha virt. eigenvalues -- 3.05167 3.22229 3.25828 3.31406 3.34119 Alpha virt. eigenvalues -- 3.38689 3.44817 3.50602 3.54156 3.66839 Alpha virt. eigenvalues -- 3.70355 4.16531 4.40246 4.42823 4.61471 Alpha virt. eigenvalues -- 4.61865 4.72098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.697309 0.387697 0.561346 -0.025372 -0.035545 0.561372 2 H 0.387697 0.646498 -0.052667 -0.007819 0.005897 -0.052669 3 C 0.561346 -0.052667 4.984207 0.374477 0.382227 -0.047138 4 H -0.025372 -0.007819 0.374477 0.602030 -0.043168 0.005218 5 H -0.035545 0.005897 0.382227 -0.043168 0.607409 -0.009653 6 C 0.561372 -0.052669 -0.047138 0.005218 -0.009653 4.984158 7 H -0.035556 0.005898 -0.009652 -0.000039 0.005012 0.382226 8 H -0.025370 -0.007816 0.005218 -0.000226 -0.000040 0.374477 9 C -0.039752 -0.001063 -0.022381 0.000372 -0.001335 -0.022396 10 H -0.001063 -0.000328 0.000324 0.000060 -0.000055 0.000326 11 C -0.022396 0.000326 0.108527 -0.007096 -0.012351 -0.020660 12 H 0.000373 0.000060 -0.007102 -0.001874 0.000917 0.000207 13 H -0.001337 -0.000055 -0.012353 0.000918 -0.005126 0.001204 14 C -0.022381 0.000324 -0.020664 0.000207 0.001202 0.108526 15 H -0.001335 -0.000055 0.001202 -0.000008 -0.000157 -0.012351 16 H 0.000372 0.000060 0.000207 -0.000001 -0.000008 -0.007096 7 8 9 10 11 12 1 C -0.035556 -0.025370 -0.039752 -0.001063 -0.022396 0.000373 2 H 0.005898 -0.007816 -0.001063 -0.000328 0.000326 0.000060 3 C -0.009652 0.005218 -0.022381 0.000324 0.108527 -0.007102 4 H -0.000039 -0.000226 0.000372 0.000060 -0.007096 -0.001874 5 H 0.005012 -0.000040 -0.001335 -0.000055 -0.012351 0.000917 6 C 0.382226 0.374477 -0.022396 0.000326 -0.020660 0.000207 7 H 0.607435 -0.043167 -0.001337 -0.000055 0.001204 -0.000008 8 H -0.043167 0.602021 0.000373 0.000060 0.000207 -0.000001 9 C -0.001337 0.000373 4.697309 0.387697 0.561371 -0.025370 10 H -0.000055 0.000060 0.387697 0.646498 -0.052669 -0.007816 11 C 0.001204 0.000207 0.561371 -0.052669 4.984158 0.374477 12 H -0.000008 -0.000001 -0.025370 -0.007816 0.374477 0.602021 13 H -0.000157 -0.000008 -0.035556 0.005898 0.382226 -0.043167 14 C -0.012353 -0.007102 0.561346 -0.052667 -0.047138 0.005218 15 H -0.005126 0.000917 -0.035545 0.005897 -0.009653 -0.000040 16 H 0.000918 -0.001874 -0.025372 -0.007819 0.005218 -0.000226 13 14 15 16 1 C -0.001337 -0.022381 -0.001335 0.000372 2 H -0.000055 0.000324 -0.000055 0.000060 3 C -0.012353 -0.020664 0.001202 0.000207 4 H 0.000918 0.000207 -0.000008 -0.000001 5 H -0.005126 0.001202 -0.000157 -0.000008 6 C 0.001204 0.108526 -0.012351 -0.007096 7 H -0.000157 -0.012353 -0.005126 0.000918 8 H -0.000008 -0.007102 0.000917 -0.001874 9 C -0.035556 0.561346 -0.035545 -0.025372 10 H 0.005898 -0.052667 0.005897 -0.007819 11 C 0.382226 -0.047138 -0.009653 0.005218 12 H -0.043167 0.005218 -0.000040 -0.000226 13 H 0.607435 -0.009652 0.005012 -0.000039 14 C -0.009652 4.984208 0.382227 0.374477 15 H 0.005012 0.382227 0.607409 -0.043168 16 H -0.000039 0.374477 -0.043168 0.602029 Mulliken charges: 1 1 C 0.001638 2 H 0.075711 3 C -0.245778 4 H 0.102322 5 H 0.104773 6 C -0.245752 7 H 0.104757 8 H 0.102330 9 C 0.001638 10 H 0.075711 11 C -0.245752 12 H 0.102330 13 H 0.104757 14 C -0.245779 15 H 0.104773 16 H 0.102322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077350 3 C -0.038683 6 C -0.038666 9 C 0.077349 11 C -0.038666 14 C -0.038684 Electronic spatial extent (au): = 607.5156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0641 Tot= 0.0641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3631 YY= -35.5815 ZZ= -35.6504 XY= -0.0017 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4981 YY= 2.2835 ZZ= 2.2146 XY= -0.0017 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 1.2250 XYY= 0.0001 XXY= 0.0000 XXZ= -2.5594 XZZ= -0.0002 YZZ= 0.0000 YYZ= -1.5137 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.3935 YYYY= -319.1064 ZZZZ= -95.2736 XXXY= -0.0113 XXXZ= -0.0076 YYYX= 0.0021 YYYZ= -0.0003 ZZZX= -0.0055 ZZZY= -0.0003 XXYY= -119.9977 XXZZ= -79.7261 YYZZ= -70.4495 XXYZ= -0.0001 YYXZ= -0.0019 ZZXY= -0.0042 N-N= 2.248958920735D+02 E-N=-9.919895151777D+02 KE= 2.321964983354D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d,p)|C6H10|SJ1815|04-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connec tivity integral=grid=ultrafine||Title Card Required||0,1|C,0.000844151 2,1.4302488689,-0.4125810265|H,0.0007252183,1.619940774,-1.4863384482| C,1.2206069899,1.1114160767,0.177322677|H,2.1472523448,1.3320850459,-0 .344139744|H,1.2985717696,1.1125386285,1.2603777003|C,-1.2190315501,1. 112887604,0.1778553494|H,-1.2963210476,1.1136958773,1.2609613018|H,-2. 1456956808,1.3349944926,-0.3429586119|C,-0.0008495249,-1.4302222437,-0 .4126904278|H,-0.0007366879,-1.6198296927,-1.4864627997|C,1.2190303503 ,-1.112906383,0.1777628482|H,2.1456912077,-1.3349738006,-0.3430741652| H,1.2963269945,-1.1137986797,1.2608683224|C,-1.2206088681,-1.111434850 3,0.1772447108|H,-1.2985676208,-1.1126397454,1.260299922|H,-2.14725704 61,-1.3320629726,-0.3442296087||Version=EM64W-G09RevD.01|State=1-A|HF= -234.55864|RMSD=5.657e-009|RMSF=4.010e-005|Dipole=0.0000004,-0.0000003 ,0.0252327|Quadrupole=1.6977138,-3.3442284,1.6465146,-0.0035205,-0.000 0001,-0.0001929|PG=C01 [X(C6H10)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 6 minutes 24.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 11:57:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0008441512,1.4302488689,-0.4125810265 H,0,0.0007252183,1.619940774,-1.4863384482 C,0,1.2206069899,1.1114160767,0.177322677 H,0,2.1472523448,1.3320850459,-0.344139744 H,0,1.2985717696,1.1125386285,1.2603777003 C,0,-1.2190315501,1.112887604,0.1778553494 H,0,-1.2963210476,1.1136958773,1.2609613018 H,0,-2.1456956808,1.3349944926,-0.3429586119 C,0,-0.0008495249,-1.4302222437,-0.4126904278 H,0,-0.0007366879,-1.6198296927,-1.4864627997 C,0,1.2190303503,-1.112906383,0.1777628482 H,0,2.1456912077,-1.3349738006,-0.3430741652 H,0,1.2963269945,-1.1137986797,1.2608683224 C,0,-1.2206088681,-1.1114348503,0.1772447108 H,0,-1.2985676208,-1.1126397454,1.260299922 H,0,-2.1472570461,-1.3320629726,-0.3442296087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3919 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3919 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2243 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0859 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.2243 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3919 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3919 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.2121 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.2124 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.4118 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8485 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0382 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.21 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.6751 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.7653 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 90.0508 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0337 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.8532 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.2093 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.676 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 90.0554 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 101.7587 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.2124 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.2121 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 122.4119 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.2092 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 101.7588 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 90.0555 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.8532 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0337 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.676 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.21 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 90.0508 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 101.7653 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0382 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.8485 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6752 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 17.4818 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 167.8366 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -94.6151 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 176.8001 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -32.8451 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 64.7031 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -167.8635 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -17.506 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 94.5846 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 32.8183 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -176.8241 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -64.7336 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 0.0319 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 124.8607 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -119.8849 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -124.7949 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 0.034 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 115.2883 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 119.9521 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -115.2191 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 0.0353 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 0.0319 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 119.9521 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -124.7948 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -119.8849 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 0.0353 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 115.2884 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 124.8608 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -115.219 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 0.034 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 94.5845 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -17.5061 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -167.8636 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -64.7336 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -176.8242 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 32.8183 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -94.615 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 167.8368 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 17.4819 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 64.7031 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -32.8451 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 176.8 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 0.000844 1.430249 -0.412581 2 1 0 0.000725 1.619941 -1.486338 3 6 0 1.220607 1.111416 0.177323 4 1 0 2.147252 1.332085 -0.344140 5 1 0 1.298572 1.112539 1.260378 6 6 0 -1.219032 1.112888 0.177855 7 1 0 -1.296321 1.113696 1.260961 8 1 0 -2.145696 1.334994 -0.342959 9 6 0 -0.000850 -1.430222 -0.412690 10 1 0 -0.000737 -1.619830 -1.486463 11 6 0 1.219030 -1.112906 0.177763 12 1 0 2.145691 -1.334974 -0.343074 13 1 0 1.296327 -1.113799 1.260868 14 6 0 -1.220609 -1.111435 0.177245 15 1 0 -1.298568 -1.112640 1.260300 16 1 0 -2.147257 -1.332063 -0.344230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090384 0.000000 3 C 1.391927 2.124730 0.000000 4 H 2.149741 2.448481 1.085951 0.000000 5 H 2.140988 3.079986 1.085858 1.828370 0.000000 6 C 1.391916 2.124724 2.439639 3.413560 2.740471 7 H 2.140931 3.079979 2.740293 3.805554 2.594893 8 H 2.149780 2.448598 3.413601 4.292949 3.805674 9 C 2.860472 3.233607 2.880972 3.499912 3.309575 10 H 3.233605 3.239771 3.423385 3.825253 4.086462 11 C 2.880993 3.423734 2.224323 2.666826 2.476083 12 H 3.500237 3.826154 2.666724 2.667060 3.046143 13 H 3.309212 4.086448 2.476163 3.046715 2.226338 14 C 2.880972 3.423387 3.301606 4.193462 3.530652 15 H 3.309575 4.086463 3.530652 4.519356 3.420022 16 H 3.499911 3.825254 4.193461 5.053761 4.519356 6 7 8 9 10 6 C 0.000000 7 H 1.085860 0.000000 8 H 1.085949 1.828379 0.000000 9 C 2.880993 3.309211 3.500236 0.000000 10 H 3.423732 4.086446 3.826152 1.090384 0.000000 11 C 3.301258 3.529599 4.193418 1.391916 2.124723 12 H 4.193418 4.518447 5.054180 2.149780 2.448598 13 H 3.529600 3.418122 4.518448 2.140932 3.079979 14 C 2.224323 2.476163 2.666723 1.391927 2.124730 15 H 2.476082 2.226337 3.046141 2.140988 3.079986 16 H 2.666826 3.046714 2.667058 2.149741 2.448480 11 12 13 14 15 11 C 0.000000 12 H 1.085949 0.000000 13 H 1.085861 1.828379 0.000000 14 C 2.439640 3.413602 2.740294 0.000000 15 H 2.740472 3.805675 2.594895 1.085858 0.000000 16 H 3.413561 4.292949 3.805555 1.085951 1.828370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430252 0.000504 -0.412685 2 1 0 1.619943 0.000802 -1.486443 3 6 0 1.112570 -1.219559 0.177219 4 1 0 1.334113 -2.145996 -0.344244 5 1 0 1.113766 -1.297523 1.260274 6 6 0 1.111739 1.220080 0.177751 7 1 0 1.112475 1.297370 1.260857 8 1 0 1.332972 2.146953 -0.343063 9 6 0 -1.430220 -0.000501 -0.412795 10 1 0 -1.619827 -0.000793 -1.486567 11 6 0 -1.111753 -1.220081 0.177659 12 1 0 -1.332946 -2.146951 -0.343178 13 1 0 -1.112573 -1.297379 1.260764 14 6 0 -1.112584 1.219558 0.177141 15 1 0 -1.113862 1.297516 1.260196 16 1 0 -1.334086 2.145998 -0.344334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443960 3.5378760 2.2693228 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8958920735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.75D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Cope boatTS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.558640040 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.14D+02 8.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.73D+01 9.09D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.65D-01 9.53D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.24D-04 2.82D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.79D-07 8.95D-05. 24 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.20D-10 2.60D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 6.63D-14 6.06D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 1.96D-09 XBig12= 4.22D-17 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 51 vectors. Isotropic polarizability for W= 0.000000 70.58 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18461 -10.18461 -10.18461 -10.18460 -10.17325 Alpha occ. eigenvalues -- -10.17323 -0.79553 -0.75860 -0.68374 -0.63944 Alpha occ. eigenvalues -- -0.56171 -0.52522 -0.47551 -0.44924 -0.43478 Alpha occ. eigenvalues -- -0.39920 -0.37866 -0.36633 -0.35445 -0.34030 Alpha occ. eigenvalues -- -0.33344 -0.22691 -0.21506 Alpha virt. eigenvalues -- 0.00255 0.00409 0.09655 0.11589 0.12940 Alpha virt. eigenvalues -- 0.13280 0.13991 0.17776 0.18767 0.19076 Alpha virt. eigenvalues -- 0.19579 0.23181 0.23479 0.26835 0.32905 Alpha virt. eigenvalues -- 0.36027 0.40707 0.47829 0.49747 0.54495 Alpha virt. eigenvalues -- 0.54662 0.54756 0.58112 0.60222 0.61807 Alpha virt. eigenvalues -- 0.64383 0.64688 0.66885 0.69888 0.72115 Alpha virt. eigenvalues -- 0.76282 0.78363 0.81584 0.85041 0.85103 Alpha virt. eigenvalues -- 0.85702 0.85714 0.88276 0.89245 0.91104 Alpha virt. eigenvalues -- 0.92703 0.93548 0.96055 0.99358 1.07412 Alpha virt. eigenvalues -- 1.12470 1.18325 1.18797 1.26155 1.36882 Alpha virt. eigenvalues -- 1.41106 1.43566 1.44608 1.48522 1.53740 Alpha virt. eigenvalues -- 1.55244 1.62228 1.66721 1.77286 1.77647 Alpha virt. eigenvalues -- 1.81504 1.90542 1.92278 1.94482 1.96144 Alpha virt. eigenvalues -- 2.00428 2.00602 2.03520 2.04434 2.07014 Alpha virt. eigenvalues -- 2.07521 2.13197 2.18637 2.20276 2.24390 Alpha virt. eigenvalues -- 2.29484 2.32559 2.33249 2.35453 2.36402 Alpha virt. eigenvalues -- 2.38727 2.40399 2.40414 2.50318 2.51618 Alpha virt. eigenvalues -- 2.51849 2.56353 2.56850 2.57863 2.58606 Alpha virt. eigenvalues -- 2.61083 2.62525 2.68044 2.81422 2.81926 Alpha virt. eigenvalues -- 2.82674 2.84230 2.88452 2.93069 3.01761 Alpha virt. eigenvalues -- 3.05167 3.22229 3.25828 3.31406 3.34119 Alpha virt. eigenvalues -- 3.38689 3.44817 3.50602 3.54156 3.66839 Alpha virt. eigenvalues -- 3.70355 4.16531 4.40246 4.42823 4.61471 Alpha virt. eigenvalues -- 4.61865 4.72098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.697309 0.387697 0.561346 -0.025372 -0.035545 0.561372 2 H 0.387697 0.646498 -0.052667 -0.007819 0.005897 -0.052669 3 C 0.561346 -0.052667 4.984208 0.374477 0.382227 -0.047138 4 H -0.025372 -0.007819 0.374477 0.602029 -0.043168 0.005218 5 H -0.035545 0.005897 0.382227 -0.043168 0.607409 -0.009653 6 C 0.561372 -0.052669 -0.047138 0.005218 -0.009653 4.984157 7 H -0.035556 0.005898 -0.009652 -0.000039 0.005012 0.382226 8 H -0.025370 -0.007816 0.005218 -0.000226 -0.000040 0.374477 9 C -0.039752 -0.001063 -0.022381 0.000372 -0.001335 -0.022396 10 H -0.001063 -0.000328 0.000324 0.000060 -0.000055 0.000326 11 C -0.022396 0.000326 0.108527 -0.007096 -0.012351 -0.020660 12 H 0.000373 0.000060 -0.007102 -0.001874 0.000917 0.000207 13 H -0.001337 -0.000055 -0.012353 0.000918 -0.005126 0.001204 14 C -0.022381 0.000324 -0.020664 0.000207 0.001202 0.108526 15 H -0.001335 -0.000055 0.001202 -0.000008 -0.000157 -0.012351 16 H 0.000372 0.000060 0.000207 -0.000001 -0.000008 -0.007096 7 8 9 10 11 12 1 C -0.035556 -0.025370 -0.039752 -0.001063 -0.022396 0.000373 2 H 0.005898 -0.007816 -0.001063 -0.000328 0.000326 0.000060 3 C -0.009652 0.005218 -0.022381 0.000324 0.108527 -0.007102 4 H -0.000039 -0.000226 0.000372 0.000060 -0.007096 -0.001874 5 H 0.005012 -0.000040 -0.001335 -0.000055 -0.012351 0.000917 6 C 0.382226 0.374477 -0.022396 0.000326 -0.020660 0.000207 7 H 0.607435 -0.043167 -0.001337 -0.000055 0.001204 -0.000008 8 H -0.043167 0.602021 0.000373 0.000060 0.000207 -0.000001 9 C -0.001337 0.000373 4.697310 0.387697 0.561371 -0.025370 10 H -0.000055 0.000060 0.387697 0.646498 -0.052669 -0.007816 11 C 0.001204 0.000207 0.561371 -0.052669 4.984158 0.374477 12 H -0.000008 -0.000001 -0.025370 -0.007816 0.374477 0.602021 13 H -0.000157 -0.000008 -0.035556 0.005898 0.382226 -0.043167 14 C -0.012353 -0.007102 0.561346 -0.052667 -0.047138 0.005218 15 H -0.005126 0.000917 -0.035545 0.005897 -0.009653 -0.000040 16 H 0.000918 -0.001874 -0.025372 -0.007819 0.005218 -0.000226 13 14 15 16 1 C -0.001337 -0.022381 -0.001335 0.000372 2 H -0.000055 0.000324 -0.000055 0.000060 3 C -0.012353 -0.020664 0.001202 0.000207 4 H 0.000918 0.000207 -0.000008 -0.000001 5 H -0.005126 0.001202 -0.000157 -0.000008 6 C 0.001204 0.108526 -0.012351 -0.007096 7 H -0.000157 -0.012353 -0.005126 0.000918 8 H -0.000008 -0.007102 0.000917 -0.001874 9 C -0.035556 0.561346 -0.035545 -0.025372 10 H 0.005898 -0.052667 0.005897 -0.007819 11 C 0.382226 -0.047138 -0.009653 0.005218 12 H -0.043167 0.005218 -0.000040 -0.000226 13 H 0.607435 -0.009652 0.005012 -0.000039 14 C -0.009652 4.984207 0.382227 0.374477 15 H 0.005012 0.382227 0.607409 -0.043168 16 H -0.000039 0.374477 -0.043168 0.602029 Mulliken charges: 1 1 C 0.001638 2 H 0.075711 3 C -0.245779 4 H 0.102322 5 H 0.104773 6 C -0.245752 7 H 0.104757 8 H 0.102330 9 C 0.001638 10 H 0.075711 11 C -0.245753 12 H 0.102330 13 H 0.104757 14 C -0.245778 15 H 0.104773 16 H 0.102322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077349 3 C -0.038684 6 C -0.038666 9 C 0.077349 11 C -0.038666 14 C -0.038683 APT charges: 1 1 C -0.116948 2 H 0.005611 3 C 0.074749 4 H -0.006953 5 H -0.012158 6 C 0.074809 7 H -0.012177 8 H -0.006933 9 C -0.116948 10 H 0.005611 11 C 0.074808 12 H -0.006933 13 H -0.012177 14 C 0.074749 15 H -0.012158 16 H -0.006953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.111337 3 C 0.055638 6 C 0.055699 9 C -0.111337 11 C 0.055699 14 C 0.055638 Electronic spatial extent (au): = 607.5156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0641 Tot= 0.0641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3631 YY= -35.5815 ZZ= -35.6504 XY= -0.0017 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4981 YY= 2.2835 ZZ= 2.2146 XY= -0.0017 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 1.2250 XYY= 0.0001 XXY= 0.0000 XXZ= -2.5594 XZZ= -0.0002 YZZ= 0.0000 YYZ= -1.5137 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.3935 YYYY= -319.1064 ZZZZ= -95.2736 XXXY= -0.0113 XXXZ= -0.0076 YYYX= 0.0021 YYYZ= -0.0003 ZZZX= -0.0055 ZZZY= -0.0003 XXYY= -119.9977 XXZZ= -79.7261 YYZZ= -70.4495 XXYZ= -0.0001 YYXZ= -0.0019 ZZXY= -0.0042 N-N= 2.248958920735D+02 E-N=-9.919895182301D+02 KE= 2.321964993298D+02 Exact polarizability: 73.989 -0.005 81.930 0.001 0.000 55.816 Approx polarizability: 127.864 -0.012 143.045 0.002 0.000 82.995 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9289 -10.4511 -3.4611 -0.0009 -0.0004 0.0006 Low frequencies --- 7.9133 133.5676 257.9775 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3622154 1.1642085 0.5227185 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 -- -520.9289 133.5676 257.9775 Red. masses -- 9.1257 2.2565 6.7906 Frc consts -- 1.4591 0.0237 0.2663 IR Inten -- 0.5446 0.0000 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 2 1 0.00 -0.01 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 3 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 4 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 5 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.01 0.01 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 7 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.01 0.01 8 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 9 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 10 1 0.00 -0.01 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 11 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 12 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 13 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.01 0.01 14 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.01 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 334.8023 377.7293 397.5387 Red. masses -- 4.4580 2.0700 2.0745 Frc consts -- 0.2944 0.1740 0.1932 IR Inten -- 0.0000 4.9584 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.15 0.00 0.01 0.17 0.00 0.10 2 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.53 0.00 0.16 3 6 -0.20 0.16 -0.05 0.08 -0.01 0.08 -0.04 -0.03 -0.05 4 1 -0.24 0.15 -0.04 0.01 0.00 0.04 0.08 0.02 -0.08 5 1 -0.21 0.16 -0.05 0.27 0.00 0.09 -0.19 -0.14 -0.06 6 6 0.20 0.16 0.05 0.07 0.01 0.08 -0.04 0.03 -0.05 7 1 0.21 0.16 0.05 0.27 0.00 0.09 -0.19 0.14 -0.06 8 1 0.24 0.15 0.04 0.01 0.00 0.04 0.08 -0.02 -0.08 9 6 0.00 -0.13 0.00 -0.15 0.00 -0.01 -0.17 0.00 0.10 10 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.53 0.00 0.16 11 6 -0.20 -0.16 0.05 0.08 0.01 -0.08 0.04 -0.03 -0.05 12 1 -0.24 -0.15 0.04 0.01 0.00 -0.04 -0.08 0.02 -0.08 13 1 -0.21 -0.16 0.05 0.27 0.00 -0.09 0.19 -0.14 -0.06 14 6 0.20 -0.16 -0.05 0.08 -0.01 -0.08 0.04 0.03 -0.05 15 1 0.21 -0.16 -0.05 0.27 0.00 -0.09 0.19 0.14 -0.06 16 1 0.24 -0.15 -0.04 0.01 0.00 -0.04 -0.08 -0.02 -0.08 7 8 9 A A A Frequencies -- 404.5335 435.0928 741.9426 Red. masses -- 1.7369 1.8199 1.4135 Frc consts -- 0.1675 0.2030 0.4584 IR Inten -- 3.3154 0.0314 0.0204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.12 0.09 0.00 -0.10 -0.13 0.00 0.00 2 1 0.05 0.00 -0.11 0.23 0.00 -0.07 0.23 0.00 0.06 3 6 -0.01 0.09 0.04 -0.03 0.09 0.03 0.00 -0.03 -0.01 4 1 0.02 -0.04 0.28 0.00 -0.04 0.27 0.38 -0.02 0.13 5 1 -0.05 0.37 0.06 -0.09 0.35 0.04 -0.22 0.07 -0.01 6 6 -0.01 -0.09 0.04 -0.02 -0.09 0.03 0.00 0.03 -0.01 7 1 -0.05 -0.37 0.06 -0.09 -0.35 0.04 -0.22 -0.07 -0.01 8 1 0.02 0.04 0.28 0.00 0.04 0.27 0.38 0.02 0.13 9 6 0.01 0.00 0.12 -0.09 0.00 -0.10 0.13 0.00 0.00 10 1 0.05 0.00 0.11 -0.23 0.00 -0.07 -0.23 0.00 0.06 11 6 -0.01 -0.09 -0.04 0.02 0.09 0.03 0.00 -0.03 -0.01 12 1 0.02 0.04 -0.28 0.00 -0.04 0.27 -0.38 -0.02 0.13 13 1 -0.05 -0.37 -0.06 0.09 0.35 0.04 0.22 0.07 -0.01 14 6 -0.01 0.09 -0.04 0.03 -0.09 0.03 0.00 0.03 -0.01 15 1 -0.05 0.37 -0.06 0.09 -0.35 0.04 0.22 -0.07 -0.01 16 1 0.02 -0.04 -0.28 0.00 0.04 0.27 -0.38 0.02 0.13 10 11 12 A A A Frequencies -- 763.2707 777.5471 825.2831 Red. masses -- 1.4449 1.1025 1.0918 Frc consts -- 0.4960 0.3927 0.4381 IR Inten -- 34.2064 1.6345 21.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 2 1 -0.33 0.00 -0.08 0.00 -0.05 0.00 0.00 0.07 0.00 3 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 4 1 -0.40 -0.01 -0.06 -0.29 0.07 -0.19 0.38 0.06 0.02 5 1 0.14 -0.02 0.02 0.30 -0.18 0.03 0.31 -0.05 0.02 6 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 7 1 0.14 0.02 0.02 -0.30 -0.18 -0.03 -0.31 -0.05 -0.02 8 1 -0.40 0.01 -0.06 0.29 0.07 0.19 -0.38 0.06 -0.02 9 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 10 1 -0.33 0.00 0.08 0.00 -0.05 0.00 0.00 0.07 0.00 11 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 12 1 -0.40 0.01 0.06 0.29 0.07 -0.19 -0.38 0.06 0.02 13 1 0.14 0.02 -0.02 -0.30 -0.18 0.03 -0.31 -0.05 0.02 14 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 15 1 0.14 -0.02 -0.02 0.30 -0.18 -0.03 0.31 -0.05 -0.02 16 1 -0.40 -0.01 0.06 -0.29 0.07 0.19 0.38 0.06 -0.02 13 14 15 A A A Frequencies -- 855.0345 953.0597 972.4162 Red. masses -- 1.1762 1.0691 1.2229 Frc consts -- 0.5066 0.5722 0.6813 IR Inten -- 0.0000 0.0000 2.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 2 1 0.00 0.11 0.00 0.00 0.22 0.00 0.25 0.00 0.06 3 6 0.00 -0.02 -0.06 0.01 -0.01 -0.03 0.04 0.02 0.01 4 1 0.30 -0.08 0.16 -0.18 -0.17 0.17 -0.35 -0.02 -0.07 5 1 -0.30 0.15 -0.05 0.22 0.29 -0.01 -0.29 -0.02 -0.01 6 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 0.04 -0.02 0.01 7 1 0.30 0.15 0.05 -0.22 0.29 0.01 -0.29 0.02 -0.01 8 1 -0.30 -0.08 -0.16 0.19 -0.17 -0.17 -0.35 0.02 -0.07 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 10 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.25 0.00 0.06 11 6 0.00 0.02 0.06 0.01 0.01 0.03 -0.04 0.02 0.01 12 1 0.30 0.08 -0.16 -0.19 0.17 -0.17 0.35 -0.02 -0.07 13 1 -0.30 -0.15 0.05 0.22 -0.29 0.01 0.29 -0.02 -0.01 14 6 0.00 0.02 -0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 15 1 0.30 -0.15 -0.05 -0.22 -0.29 -0.01 0.29 0.02 -0.01 16 1 -0.30 0.08 0.16 0.18 0.17 0.17 0.35 0.02 -0.07 16 17 18 A A A Frequencies -- 981.2091 1004.6098 1008.2622 Red. masses -- 1.0859 1.3874 1.2449 Frc consts -- 0.6160 0.8250 0.7456 IR Inten -- 0.0613 0.0088 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.03 0.00 0.01 0.00 2 1 0.00 -0.27 0.00 -0.17 0.00 -0.01 0.00 0.02 0.00 3 6 -0.01 0.02 0.03 -0.07 0.04 -0.01 0.07 0.01 0.00 4 1 0.16 0.17 -0.17 0.36 0.14 -0.02 -0.34 -0.07 -0.03 5 1 -0.23 -0.27 0.01 0.28 0.01 -0.01 -0.35 0.00 -0.01 6 6 0.01 0.02 -0.03 -0.07 -0.04 -0.01 -0.07 0.01 0.00 7 1 0.23 -0.27 -0.01 0.28 -0.01 -0.01 0.35 0.00 0.01 8 1 -0.16 0.17 0.17 0.36 -0.14 -0.02 0.34 -0.07 0.03 9 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.00 -0.01 0.00 10 1 0.00 -0.27 0.00 -0.17 0.00 0.01 0.00 -0.02 0.00 11 6 0.01 0.02 0.03 -0.07 -0.04 0.01 0.07 -0.01 0.00 12 1 -0.16 0.17 -0.17 0.36 -0.14 0.02 -0.34 0.07 0.03 13 1 0.23 -0.27 0.01 0.28 -0.01 0.01 -0.35 0.00 0.01 14 6 -0.01 0.02 -0.03 -0.07 0.04 0.01 -0.07 -0.01 0.00 15 1 -0.23 -0.27 -0.01 0.28 0.01 0.01 0.35 0.00 -0.01 16 1 0.16 0.17 0.17 0.36 0.14 0.02 0.34 0.07 -0.03 19 20 21 A A A Frequencies -- 1033.2450 1036.9783 1072.1093 Red. masses -- 1.4143 1.3835 1.3551 Frc consts -- 0.8896 0.8766 0.9177 IR Inten -- 0.1483 43.6542 6.4185 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 -0.06 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.37 0.00 -0.08 0.46 0.00 0.09 0.29 0.00 0.04 3 6 0.01 -0.09 -0.02 0.01 0.08 0.03 -0.03 -0.08 0.00 4 1 -0.09 -0.23 0.21 -0.13 0.17 -0.20 -0.08 -0.19 0.17 5 1 -0.24 0.08 0.00 0.20 -0.07 0.02 0.34 0.09 0.03 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 -0.03 0.08 0.00 7 1 -0.24 -0.08 0.00 0.20 0.07 0.02 0.34 -0.09 0.03 8 1 -0.09 0.23 0.21 -0.13 -0.17 -0.20 -0.08 0.19 0.17 9 6 -0.06 0.00 0.01 -0.06 0.00 0.01 0.00 0.00 0.01 10 1 0.37 0.00 -0.08 0.46 0.00 -0.09 0.29 0.00 -0.04 11 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.03 0.08 0.00 12 1 0.09 -0.23 0.21 -0.13 -0.17 0.20 -0.08 0.19 -0.17 13 1 0.24 0.08 0.00 0.20 0.07 -0.02 0.34 -0.09 -0.03 14 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.03 -0.08 0.00 15 1 0.24 -0.08 0.00 0.20 -0.07 -0.02 0.34 0.09 -0.03 16 1 0.09 0.23 0.21 -0.13 0.17 0.20 -0.08 -0.19 -0.17 22 23 24 A A A Frequencies -- 1074.8414 1277.5685 1281.3074 Red. masses -- 1.3714 1.3689 2.1595 Frc consts -- 0.9334 1.3164 2.0889 IR Inten -- 0.0715 0.5729 0.2421 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.08 0.00 -0.05 0.00 0.17 2 1 -0.42 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 3 6 0.01 0.08 -0.01 0.01 -0.04 0.05 0.03 0.04 -0.09 4 1 0.14 0.18 -0.11 -0.06 -0.06 0.06 -0.12 -0.02 -0.02 5 1 -0.30 -0.04 -0.03 -0.17 -0.21 0.04 0.04 0.43 -0.07 6 6 0.01 -0.08 -0.01 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 -0.30 0.04 -0.03 0.17 -0.20 -0.04 0.04 -0.43 -0.07 8 1 0.14 -0.18 -0.11 0.06 -0.06 -0.06 -0.12 0.02 -0.03 9 6 -0.03 0.00 0.04 0.00 0.08 0.00 -0.05 0.00 -0.17 10 1 0.42 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 11 6 -0.01 0.08 -0.01 -0.01 -0.04 0.05 0.03 -0.04 0.09 12 1 -0.14 0.18 -0.11 0.06 -0.06 0.06 -0.12 0.02 0.03 13 1 0.30 -0.04 -0.03 0.17 -0.20 0.04 0.04 -0.43 0.07 14 6 -0.01 -0.08 -0.01 0.01 -0.04 -0.05 0.03 0.04 0.09 15 1 0.30 0.04 -0.03 -0.17 -0.21 -0.04 0.04 0.43 0.07 16 1 -0.14 -0.18 -0.11 -0.06 -0.06 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1287.5340 1297.7359 1437.6466 Red. masses -- 2.0305 1.2487 1.3038 Frc consts -- 1.9832 1.2390 1.5877 IR Inten -- 0.6576 0.0000 4.2046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 2 1 -0.04 0.00 0.18 0.00 -0.63 0.00 0.00 -0.39 0.00 3 6 0.02 0.03 -0.09 0.01 0.03 -0.05 0.01 0.00 -0.03 4 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.28 5 1 0.15 0.42 -0.06 0.04 0.19 -0.05 0.02 -0.21 -0.03 6 6 0.02 -0.03 -0.09 -0.02 0.03 0.05 -0.01 0.00 0.03 7 1 0.15 -0.42 -0.06 -0.04 0.19 0.05 -0.02 -0.21 0.03 8 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.28 9 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 10 1 0.04 0.00 0.18 0.00 0.63 0.00 0.00 -0.39 0.00 11 6 -0.02 0.03 -0.09 0.02 -0.03 0.05 -0.01 0.00 -0.03 12 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.28 13 1 -0.15 0.42 -0.06 0.04 -0.19 0.05 -0.02 -0.21 -0.03 14 6 -0.02 -0.03 -0.09 -0.01 -0.03 -0.05 0.01 0.00 0.03 15 1 -0.15 -0.42 -0.06 -0.04 -0.19 -0.05 0.02 -0.21 0.03 16 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.28 28 29 30 A A A Frequencies -- 1447.6637 1532.3311 1545.8144 Red. masses -- 1.1811 1.3561 1.3070 Frc consts -- 1.4583 1.8760 1.8402 IR Inten -- 0.0000 0.3447 5.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 2 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 3 6 0.00 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.07 -0.04 4 1 0.03 0.19 -0.31 0.03 0.15 -0.34 -0.02 -0.15 0.33 5 1 -0.05 0.28 0.03 -0.04 0.31 0.07 0.07 -0.31 -0.06 6 6 0.00 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.07 -0.04 7 1 0.05 0.28 -0.03 -0.04 -0.31 0.07 0.07 0.31 -0.06 8 1 -0.03 0.19 0.31 0.03 -0.15 -0.34 -0.02 0.15 0.33 9 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 10 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.05 11 6 0.00 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.07 -0.04 12 1 0.03 -0.19 0.31 0.03 -0.15 0.34 0.02 -0.15 0.33 13 1 -0.05 -0.28 -0.03 -0.04 -0.31 -0.07 -0.07 -0.31 -0.06 14 6 0.00 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.07 -0.04 15 1 0.05 -0.28 0.03 -0.04 0.31 -0.07 -0.07 0.31 -0.06 16 1 -0.03 -0.19 -0.31 0.03 0.15 0.34 0.02 0.15 0.33 31 32 33 A A A Frequencies -- 1567.9638 1634.9403 3133.2596 Red. masses -- 1.9534 3.6133 1.0836 Frc consts -- 2.8295 5.6907 6.2680 IR Inten -- 0.1788 0.0000 7.3835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 -0.27 0.00 0.01 0.00 -0.06 2 1 0.00 -0.28 0.00 0.00 0.36 0.00 -0.12 0.00 0.67 3 6 0.01 -0.10 0.03 0.02 0.14 -0.04 0.00 0.01 0.00 4 1 -0.05 0.05 -0.25 0.01 0.02 0.19 0.03 -0.11 -0.06 5 1 -0.09 0.33 0.06 0.02 -0.28 -0.09 0.00 0.00 0.04 6 6 -0.01 -0.10 -0.03 -0.02 0.14 0.04 0.00 -0.01 0.00 7 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 0.04 8 1 0.05 0.05 0.25 -0.01 0.02 -0.19 0.03 0.11 -0.06 9 6 0.00 0.15 0.00 0.00 0.27 0.00 0.01 0.00 0.06 10 1 0.00 -0.28 0.00 0.00 -0.36 0.00 -0.12 0.00 -0.67 11 6 -0.01 -0.10 0.03 0.02 -0.14 0.04 0.00 -0.01 0.00 12 1 0.05 0.05 -0.25 0.01 -0.02 -0.19 0.03 0.11 0.06 13 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 -0.04 14 6 0.01 -0.10 -0.03 -0.02 -0.14 -0.04 0.00 0.01 0.00 15 1 -0.09 0.33 -0.06 -0.02 0.28 -0.09 0.00 0.00 -0.04 16 1 -0.05 0.05 0.25 -0.01 -0.02 0.19 0.03 -0.11 0.06 34 35 36 A A A Frequencies -- 3136.5792 3144.6287 3148.8104 Red. masses -- 1.0852 1.0583 1.0625 Frc consts -- 6.2904 6.1660 6.2066 IR Inten -- 31.3986 0.0000 10.3908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.03 0.00 0.15 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 4 1 0.02 -0.09 -0.06 0.06 -0.27 -0.16 -0.06 0.25 0.15 5 1 0.00 0.00 0.02 -0.01 -0.02 0.38 0.01 0.02 -0.38 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 7 1 0.00 0.00 0.02 0.01 -0.02 -0.38 0.01 -0.02 -0.38 8 1 0.02 0.09 -0.06 -0.06 -0.27 0.16 -0.06 -0.26 0.15 9 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.03 0.00 -0.15 11 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 12 1 -0.02 -0.09 -0.06 0.06 0.27 0.16 -0.06 -0.26 -0.15 13 1 0.00 0.00 0.02 -0.01 0.02 -0.38 0.01 -0.02 0.38 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 15 1 0.00 0.00 0.02 0.01 0.02 0.38 0.01 0.02 0.38 16 1 -0.02 0.09 -0.06 -0.06 0.27 -0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3152.9357 3158.7362 3228.2923 Red. masses -- 1.0553 1.0604 1.1168 Frc consts -- 6.1809 6.2335 6.8576 IR Inten -- 27.9064 4.4594 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.02 0.00 -0.12 0.00 0.00 0.00 3 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 4 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.07 -0.33 -0.18 5 1 0.01 0.02 -0.36 -0.01 -0.02 0.36 0.00 0.03 -0.32 6 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 -0.01 0.02 0.36 -0.01 0.02 0.36 0.00 0.02 0.31 8 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.07 -0.33 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 -0.12 0.00 0.00 0.00 11 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 12 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.07 0.33 0.18 13 1 -0.01 0.02 -0.36 0.01 -0.02 0.36 0.00 -0.02 0.32 14 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 15 1 0.01 0.02 0.36 0.01 0.02 0.36 0.00 -0.02 -0.32 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3229.3797 3238.8929 3242.5677 Red. masses -- 1.1159 1.1150 1.1145 Frc consts -- 6.8566 6.8915 6.9042 IR Inten -- 0.8977 12.6950 43.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.02 0.00 0.10 0.00 0.00 0.00 0.02 0.00 -0.09 3 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 1 -0.07 0.32 0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 5 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.01 0.03 -0.34 6 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 7 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.01 -0.03 -0.34 8 1 -0.07 -0.32 0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.02 0.00 -0.10 0.00 0.00 0.00 -0.02 0.00 -0.09 11 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.07 -0.32 -0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 13 1 0.00 0.03 -0.31 0.00 -0.03 0.34 -0.01 0.03 -0.34 14 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 -0.01 -0.03 -0.34 16 1 -0.07 0.32 -0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.07120 510.11998 795.27743 X 1.00000 -0.00012 -0.00004 Y 0.00012 1.00000 0.00000 Z 0.00004 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21330 0.16979 0.10891 Rotational constants (GHZ): 4.44440 3.53788 2.26932 1 imaginary frequencies ignored. Zero-point vibrational energy 368244.3 (Joules/Mol) 88.01250 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.17 371.17 481.71 543.47 571.97 (Kelvin) 582.03 626.00 1067.49 1098.17 1118.72 1187.40 1230.20 1371.24 1399.09 1411.74 1445.41 1450.66 1486.61 1491.98 1542.52 1546.46 1838.13 1843.51 1852.47 1867.15 2068.45 2082.86 2204.68 2224.08 2255.95 2352.31 4508.06 4512.83 4524.41 4530.43 4536.37 4544.71 4644.79 4646.35 4660.04 4665.33 Zero-point correction= 0.140257 (Hartree/Particle) Thermal correction to Energy= 0.146639 Thermal correction to Enthalpy= 0.147583 Thermal correction to Gibbs Free Energy= 0.110803 Sum of electronic and zero-point Energies= -234.418383 Sum of electronic and thermal Energies= -234.412001 Sum of electronic and thermal Enthalpies= -234.411057 Sum of electronic and thermal Free Energies= -234.447837 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.017 24.717 77.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.602 Vibrational 90.240 18.755 11.678 Vibration 1 0.613 1.920 2.894 Vibration 2 0.667 1.749 1.675 Vibration 3 0.716 1.606 1.237 Vibration 4 0.748 1.518 1.048 Vibration 5 0.764 1.475 0.972 Vibration 6 0.770 1.460 0.946 Vibration 7 0.796 1.394 0.842 Q Log10(Q) Ln(Q) Total Bot 0.108178D-50 -50.965859 -117.353228 Total V=0 0.352918D+14 13.547673 31.194671 Vib (Bot) 0.254742D-63 -63.593900 -146.430366 Vib (Bot) 1 0.152493D+01 0.183249 0.421946 Vib (Bot) 2 0.753648D+00 -0.122831 -0.282830 Vib (Bot) 3 0.556423D+00 -0.254595 -0.586227 Vib (Bot) 4 0.479423D+00 -0.319281 -0.735172 Vib (Bot) 5 0.449156D+00 -0.347603 -0.800385 Vib (Bot) 6 0.439130D+00 -0.357406 -0.822959 Vib (Bot) 7 0.398867D+00 -0.399171 -0.919126 Vib (V=0) 0.831061D+01 0.919633 2.117533 Vib (V=0) 1 0.210481D+01 0.323212 0.744223 Vib (V=0) 2 0.140443D+01 0.147499 0.339628 Vib (V=0) 3 0.124807D+01 0.096238 0.221597 Vib (V=0) 4 0.119271D+01 0.076535 0.176228 Vib (V=0) 5 0.117212D+01 0.068971 0.158811 Vib (V=0) 6 0.116546D+01 0.066497 0.153115 Vib (V=0) 7 0.113961D+01 0.056755 0.130682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.145292D+06 5.162243 11.886504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000897 0.000121014 0.000037584 2 1 -0.000000849 0.000005008 0.000001869 3 6 -0.000006865 -0.000091436 -0.000024311 4 1 -0.000000470 0.000015745 0.000006850 5 1 0.000000222 0.000046214 -0.000001330 6 6 0.000006852 -0.000088189 -0.000022321 7 1 -0.000004234 0.000050874 -0.000001392 8 1 0.000001701 0.000012433 0.000003057 9 6 -0.000000715 -0.000120863 0.000037594 10 1 0.000000832 -0.000005101 0.000001899 11 6 -0.000007019 0.000088195 -0.000022369 12 1 -0.000001781 -0.000012386 0.000003073 13 1 0.000004217 -0.000050868 -0.000001414 14 6 0.000007027 0.000091406 -0.000024345 15 1 -0.000000225 -0.000046275 -0.000001268 16 1 0.000000411 -0.000015771 0.000006824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121014 RMS 0.000040105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045360 RMS 0.000014919 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 --- -0.03556 0.00228 0.00738 0.00805 0.01298 Eigenvalues --- 0.01448 0.02334 0.02436 0.02922 0.03037 Eigenvalues --- 0.03669 0.03781 0.04002 0.04731 0.05164 Eigenvalues --- 0.05240 0.05359 0.05382 0.05501 0.05730 Eigenvalues --- 0.06402 0.06795 0.07324 0.10402 0.10657 Eigenvalues --- 0.11984 0.12913 0.17654 0.34680 0.34913 Eigenvalues --- 0.35584 0.35717 0.35889 0.36031 0.36033 Eigenvalues --- 0.36102 0.36162 0.36296 0.37765 0.43228 Eigenvalues --- 0.43600 0.51607 Eigenvectors required to have negative eigenvalues: R6 R9 D2 D38 D7 1 0.57750 -0.57749 0.11741 -0.11741 0.11733 D33 D41 D5 D10 D36 1 -0.11733 -0.11529 0.11529 0.11521 -0.11521 Angle between quadratic step and forces= 52.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050312 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R2 2.63036 0.00000 0.00000 0.00016 0.00016 2.63052 R3 2.63034 0.00000 0.00000 0.00018 0.00018 2.63052 R4 2.05215 0.00000 0.00000 0.00004 0.00004 2.05219 R5 2.05197 0.00000 0.00000 0.00004 0.00004 2.05202 R6 4.20336 0.00004 0.00000 -0.00250 -0.00250 4.20086 R7 2.05198 0.00000 0.00000 0.00004 0.00004 2.05202 R8 2.05215 0.00000 0.00000 0.00004 0.00004 2.05219 R9 4.20336 0.00004 0.00000 -0.00250 -0.00250 4.20086 R10 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R11 2.63034 0.00000 0.00000 0.00018 0.00018 2.63052 R12 2.63036 0.00000 0.00000 0.00016 0.00016 2.63052 R13 2.05215 0.00000 0.00000 0.00004 0.00004 2.05219 R14 2.05198 0.00000 0.00000 0.00004 0.00004 2.05202 R15 2.05197 0.00000 0.00000 0.00004 0.00004 2.05202 R16 2.05215 0.00000 0.00000 0.00004 0.00004 2.05219 A1 2.04574 0.00001 0.00000 -0.00007 -0.00007 2.04566 A2 2.04574 0.00001 0.00000 -0.00008 -0.00008 2.04566 A3 2.13649 -0.00002 0.00000 -0.00028 -0.00028 2.13621 A4 2.09175 -0.00001 0.00000 -0.00024 -0.00024 2.09151 A5 2.07761 -0.00001 0.00000 -0.00036 -0.00036 2.07724 A6 1.80135 0.00001 0.00000 0.00067 0.00067 1.80203 A7 2.00146 0.00000 0.00000 -0.00036 -0.00036 2.00110 A8 1.77614 0.00001 0.00000 0.00039 0.00039 1.77653 A9 1.57168 0.00002 0.00000 0.00086 0.00086 1.57255 A10 2.07753 -0.00001 0.00000 -0.00028 -0.00029 2.07725 A11 2.09183 0.00000 0.00000 -0.00033 -0.00033 2.09151 A12 1.80134 0.00001 0.00000 0.00069 0.00069 1.80203 A13 2.00147 0.00000 0.00000 -0.00037 -0.00037 2.00110 A14 1.57176 0.00002 0.00000 0.00078 0.00078 1.57255 A15 1.77603 0.00001 0.00000 0.00050 0.00050 1.77653 A16 2.04574 0.00001 0.00000 -0.00008 -0.00008 2.04566 A17 2.04574 0.00001 0.00000 -0.00007 -0.00007 2.04566 A18 2.13649 -0.00002 0.00000 -0.00028 -0.00028 2.13621 A19 1.80134 0.00001 0.00000 0.00069 0.00069 1.80203 A20 1.77603 0.00001 0.00000 0.00050 0.00050 1.77653 A21 1.57176 0.00002 0.00000 0.00078 0.00078 1.57255 A22 2.09183 0.00000 0.00000 -0.00033 -0.00033 2.09151 A23 2.07753 -0.00001 0.00000 -0.00028 -0.00029 2.07725 A24 2.00147 0.00000 0.00000 -0.00037 -0.00037 2.00110 A25 1.80135 0.00001 0.00000 0.00067 0.00067 1.80203 A26 1.57168 0.00002 0.00000 0.00086 0.00086 1.57255 A27 1.77614 0.00001 0.00000 0.00039 0.00039 1.77653 A28 2.07761 -0.00001 0.00000 -0.00036 -0.00036 2.07724 A29 2.09175 -0.00001 0.00000 -0.00024 -0.00024 2.09151 A30 2.00146 0.00000 0.00000 -0.00036 -0.00036 2.00110 D1 0.30512 0.00002 0.00000 0.00121 0.00121 0.30632 D2 2.92930 -0.00002 0.00000 -0.00094 -0.00094 2.92836 D3 -1.65135 0.00000 0.00000 0.00036 0.00036 -1.65098 D4 3.08574 0.00000 0.00000 -0.00017 -0.00017 3.08557 D5 -0.57326 -0.00004 0.00000 -0.00233 -0.00233 -0.57558 D6 1.12928 -0.00002 0.00000 -0.00102 -0.00102 1.12826 D7 -2.92977 0.00003 0.00000 0.00141 0.00141 -2.92836 D8 -0.30554 -0.00002 0.00000 -0.00079 -0.00079 -0.30633 D9 1.65081 0.00000 0.00000 0.00017 0.00017 1.65098 D10 0.57279 0.00005 0.00000 0.00280 0.00279 0.57558 D11 -3.08616 0.00000 0.00000 0.00059 0.00059 -3.08557 D12 -1.12981 0.00002 0.00000 0.00155 0.00155 -1.12826 D13 0.00056 0.00000 0.00000 -0.00055 -0.00055 0.00000 D14 2.17923 0.00000 0.00000 -0.00041 -0.00041 2.17882 D15 -2.09239 0.00000 0.00000 -0.00056 -0.00056 -2.09295 D16 -2.17808 0.00000 0.00000 -0.00073 -0.00073 -2.17881 D17 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D18 2.01216 0.00000 0.00000 -0.00074 -0.00074 2.01142 D19 2.09356 -0.00001 0.00000 -0.00060 -0.00060 2.09296 D20 -2.01095 0.00000 0.00000 -0.00046 -0.00046 -2.01141 D21 0.00062 0.00000 0.00000 -0.00061 -0.00061 0.00000 D22 0.00056 0.00000 0.00000 -0.00055 -0.00055 0.00000 D23 2.09356 -0.00001 0.00000 -0.00060 -0.00060 2.09296 D24 -2.17808 0.00000 0.00000 -0.00073 -0.00073 -2.17881 D25 -2.09239 0.00000 0.00000 -0.00056 -0.00057 -2.09295 D26 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D27 2.01216 0.00000 0.00000 -0.00074 -0.00074 2.01142 D28 2.17923 0.00000 0.00000 -0.00041 -0.00041 2.17882 D29 -2.01095 0.00000 0.00000 -0.00046 -0.00046 -2.01141 D30 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D31 1.65081 0.00000 0.00000 0.00017 0.00017 1.65098 D32 -0.30554 -0.00002 0.00000 -0.00079 -0.00079 -0.30633 D33 -2.92977 0.00003 0.00000 0.00141 0.00141 -2.92836 D34 -1.12981 0.00002 0.00000 0.00155 0.00155 -1.12826 D35 -3.08616 0.00000 0.00000 0.00059 0.00059 -3.08557 D36 0.57279 0.00005 0.00000 0.00279 0.00279 0.57558 D37 -1.65134 0.00000 0.00000 0.00036 0.00036 -1.65098 D38 2.92930 -0.00002 0.00000 -0.00095 -0.00095 2.92836 D39 0.30512 0.00002 0.00000 0.00121 0.00121 0.30632 D40 1.12928 -0.00002 0.00000 -0.00102 -0.00102 1.12826 D41 -0.57326 -0.00004 0.00000 -0.00233 -0.00233 -0.57558 D42 3.08574 0.00000 0.00000 -0.00017 -0.00017 3.08557 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-3.571586D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3919 -DE/DX = 0.0 ! ! R4 R(3,4) 1.086 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2243 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R9 R(6,14) 2.2243 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3919 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3919 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R16 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.2121 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.2124 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.4118 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.8485 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0382 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.21 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.6751 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.7653 -DE/DX = 0.0 ! ! A9 A(5,3,11) 90.0508 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0337 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.8532 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.2093 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.676 -DE/DX = 0.0 ! ! A14 A(7,6,14) 90.0554 -DE/DX = 0.0 ! ! A15 A(8,6,14) 101.7587 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.2124 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.2121 -DE/DX = 0.0 ! ! A18 A(11,9,14) 122.4119 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.2092 -DE/DX = 0.0 ! ! A20 A(3,11,12) 101.7588 -DE/DX = 0.0 ! ! A21 A(3,11,13) 90.0555 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.8532 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0337 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.676 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.21 -DE/DX = 0.0 ! ! A26 A(6,14,15) 90.0508 -DE/DX = 0.0 ! ! A27 A(6,14,16) 101.7653 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0382 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.8485 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6752 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 17.4818 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 167.8366 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -94.6151 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 176.8001 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -32.8451 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 64.7031 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -167.8635 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -17.506 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 94.5846 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 32.8183 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -176.8241 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -64.7336 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 0.0319 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 124.8607 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -119.8849 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -124.7949 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 0.034 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 115.2883 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 119.9521 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -115.2191 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 0.0353 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 0.0319 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 119.9521 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -124.7948 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -119.8849 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 0.0353 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 115.2884 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 124.8608 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -115.219 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 0.034 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 94.5845 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -17.5061 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -167.8636 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -64.7336 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -176.8242 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 32.8183 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -94.615 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 167.8368 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 17.4819 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 64.7031 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -32.8451 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 12:00:53 2017.