Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. 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 29-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_alt ered_geometry_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=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=1,11=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=1,11=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; --------------------------------- Boat_TS_QST2_Altered_Geometry_DFT --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07136 1.2049 -0.17759 C 1.38927 -0.00224 0.4145 C 1.06745 -1.20761 -0.17898 C -1.0708 -1.20485 -0.17785 C -1.38958 0.00218 0.41393 C -1.06707 1.20754 -0.17922 H 1.27887 2.12185 0.34156 H 1.56501 -0.00305 1.47653 H -1.57002 0.00329 1.47496 H -1.09262 1.28101 -1.25067 H -1.27324 2.1259 0.33798 H 1.09893 1.27994 -1.24886 H 1.2722 -2.12613 0.33844 H 1.09417 -1.2808 -1.25041 H -1.09817 -1.27958 -1.24916 H -1.27883 -2.12192 0.3409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1384 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0765 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1383 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3861 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6283 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8484 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.101 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.422 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6739 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6415 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4532 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4635 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3906 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6586 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8222 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0407 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4611 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6776 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4202 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4243 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1195 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8199 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6331 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6678 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6326 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.5075 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4831 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4165 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4114 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1082 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8372 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6352 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6626 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7231 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8042 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0096 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4824 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4963 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9765 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0781 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0465 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4728 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.2937 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5817 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.1009 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.2124 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0878 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.393 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8103 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0394 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4495 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7148 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.5142 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0254 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0938 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.2048 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3048 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4754 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4136 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0768 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0253 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0857 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.576 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6745 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.0532 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.5586 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.7138 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0102 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2826 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4636 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0777 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.975 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8038 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3451 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071356 1.204897 -0.177589 2 6 0 1.389270 -0.002244 0.414497 3 6 0 1.067447 -1.207607 -0.178984 4 6 0 -1.070803 -1.204848 -0.177847 5 6 0 -1.389581 0.002176 0.413933 6 6 0 -1.067072 1.207541 -0.179222 7 1 0 1.278872 2.121845 0.341557 8 1 0 1.565008 -0.003055 1.476529 9 1 0 -1.570017 0.003291 1.474963 10 1 0 -1.092624 1.281012 -1.250668 11 1 0 -1.273244 2.125901 0.337984 12 1 0 1.098926 1.279943 -1.248860 13 1 0 1.272203 -2.126130 0.338437 14 1 0 1.094174 -1.280802 -1.250412 15 1 0 -1.098171 -1.279577 -1.249160 16 1 0 -1.278830 -2.121922 0.340896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.412508 1.381553 0.000000 4 C 3.224240 2.801622 2.138252 0.000000 5 C 2.802258 2.778855 2.802162 1.381569 0.000000 6 C 2.138431 2.801732 3.223215 2.412393 1.381576 7 H 1.073950 2.128206 3.376524 4.105806 3.408648 8 H 2.106881 1.076474 2.106949 3.335981 3.139862 9 H 3.339407 3.143564 3.340364 2.107273 1.076263 10 H 2.416631 3.252587 3.465204 2.707568 2.120025 11 H 2.571228 3.409374 4.105894 3.376530 2.128265 12 H 1.074250 2.120155 2.708049 3.468282 3.254265 13 H 3.376739 2.128470 1.073934 2.570017 3.408883 14 H 2.707429 2.119838 1.074258 2.417290 3.253478 15 H 3.468101 3.253721 2.416684 1.074264 2.119832 16 H 4.106084 3.408402 2.571237 1.073961 2.128237 6 7 8 9 10 6 C 0.000000 7 H 2.571112 0.000000 8 H 3.336900 2.425950 0.000000 9 H 2.107012 3.726801 3.135032 0.000000 10 H 1.074266 2.977612 4.018637 3.047875 0.000000 11 H 1.073961 2.552122 3.726179 2.426163 1.808390 12 H 2.416799 1.808482 3.048124 4.021481 2.191551 13 H 4.105307 4.247982 2.426611 3.728852 4.441428 14 H 3.465586 3.761181 3.048037 4.021751 3.368230 15 H 2.707672 4.444141 4.018882 3.047825 2.560595 16 H 3.376490 4.954936 3.723798 2.426402 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.976728 0.000000 13 H 4.955711 3.761764 0.000000 14 H 4.442217 2.560749 1.808512 0.000000 15 H 3.761244 3.373185 2.975868 2.192346 0.000000 16 H 4.247827 4.444517 2.551037 2.978404 1.808441 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 1.071356 -1.204897 0.177589 2 6 0 1.389270 0.002244 -0.414497 3 6 0 1.067447 1.207607 0.178984 4 6 0 -1.070803 1.204848 0.177847 5 6 0 -1.389581 -0.002176 -0.413933 6 6 0 -1.067072 -1.207541 0.179222 7 1 0 1.278872 -2.121845 -0.341557 8 1 0 1.565008 0.003055 -1.476529 9 1 0 -1.570017 -0.003291 -1.474963 10 1 0 -1.092624 -1.281012 1.250668 11 1 0 -1.273244 -2.125901 -0.337984 12 1 0 1.098926 -1.279943 1.248860 13 1 0 1.272203 2.126130 -0.338437 14 1 0 1.094174 1.280801 1.250412 15 1 0 -1.098171 1.279577 1.249160 16 1 0 -1.278830 2.121922 -0.340896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356055 3.7616525 2.3817078 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8672338137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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=19629291. 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) = -234.540447431 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.51D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.96D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.92D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.91D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17906 -10.17905 -10.17903 -10.17902 -10.16592 Alpha occ. eigenvalues -- -10.16588 -0.80364 -0.75953 -0.69103 -0.63885 Alpha occ. eigenvalues -- -0.56788 -0.52632 -0.48260 -0.45109 -0.43953 Alpha occ. eigenvalues -- -0.39931 -0.38159 -0.37392 -0.35291 -0.34428 Alpha occ. eigenvalues -- -0.33463 -0.23486 -0.20671 Alpha virt. eigenvalues -- 0.00076 0.02257 0.09753 0.11802 0.13199 Alpha virt. eigenvalues -- 0.14523 0.14704 0.17900 0.18947 0.19808 Alpha virt. eigenvalues -- 0.20300 0.23934 0.24205 0.26933 0.33050 Alpha virt. eigenvalues -- 0.36958 0.41451 0.48177 0.50560 0.54233 Alpha virt. eigenvalues -- 0.55711 0.55992 0.57932 0.61257 0.62076 Alpha virt. eigenvalues -- 0.64037 0.64996 0.67856 0.72215 0.74185 Alpha virt. eigenvalues -- 0.78727 0.80547 0.84655 0.86278 0.88308 Alpha virt. eigenvalues -- 0.88550 0.89217 0.90459 0.91758 0.93639 Alpha virt. eigenvalues -- 0.95242 0.96987 0.99363 1.02515 1.13238 Alpha virt. eigenvalues -- 1.15366 1.22159 1.24562 1.29289 1.42454 Alpha virt. eigenvalues -- 1.52133 1.55560 1.56349 1.63448 1.66371 Alpha virt. eigenvalues -- 1.73494 1.77563 1.82415 1.86818 1.91920 Alpha virt. eigenvalues -- 1.97180 2.03290 2.05846 2.07552 2.10170 Alpha virt. eigenvalues -- 2.10258 2.17950 2.19761 2.27004 2.27193 Alpha virt. eigenvalues -- 2.32450 2.33679 2.38864 2.52075 2.53121 Alpha virt. eigenvalues -- 2.59550 2.61018 2.77415 2.82969 2.87235 Alpha virt. eigenvalues -- 2.92527 4.14230 4.27737 4.31865 4.40385 Alpha virt. eigenvalues -- 4.43169 4.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096758 0.575825 -0.041905 -0.025189 -0.029172 0.108922 2 C 0.575825 4.718564 0.575863 -0.029175 -0.050283 -0.029207 3 C -0.041905 0.575863 5.096625 0.108971 -0.029238 -0.025186 4 C -0.025189 -0.029175 0.108971 5.096803 0.575782 -0.041880 5 C -0.029172 -0.050283 -0.029238 0.575782 4.718604 0.575889 6 C 0.108922 -0.029207 -0.025186 -0.041880 0.575889 5.096668 7 H 0.366573 -0.025949 0.005722 0.000257 0.000405 -0.008889 8 H -0.056194 0.380619 -0.056203 0.000434 -0.001403 0.000435 9 H 0.000435 -0.001415 0.000443 -0.056200 0.380642 -0.056201 10 H -0.014776 -0.001699 0.001419 -0.009737 -0.035281 0.372732 11 H -0.008893 0.000415 0.000258 0.005723 -0.025947 0.366550 12 H 0.372698 -0.035263 -0.009743 0.001412 -0.001671 -0.014744 13 H 0.005722 -0.025940 0.366588 -0.008926 0.000409 0.000258 14 H -0.009747 -0.035296 0.372696 -0.014725 -0.001678 0.001417 15 H 0.001409 -0.001690 -0.014757 0.372730 -0.035256 -0.009748 16 H 0.000257 0.000412 -0.008888 0.366552 -0.025960 0.005722 7 8 9 10 11 12 1 C 0.366573 -0.056194 0.000435 -0.014776 -0.008893 0.372698 2 C -0.025949 0.380619 -0.001415 -0.001699 0.000415 -0.035263 3 C 0.005722 -0.056203 0.000443 0.001419 0.000258 -0.009743 4 C 0.000257 0.000434 -0.056200 -0.009737 0.005723 0.001412 5 C 0.000405 -0.001403 0.380642 -0.035281 -0.025947 -0.001671 6 C -0.008889 0.000435 -0.056201 0.372732 0.366550 -0.014744 7 H 0.567319 -0.007518 0.000077 0.001121 -0.002177 -0.042035 8 H -0.007518 0.619651 -0.000460 -0.000072 0.000077 0.006182 9 H 0.000077 -0.000460 0.619565 0.006183 -0.007512 -0.000072 10 H 0.001121 -0.000072 0.006183 0.574944 -0.042045 -0.005168 11 H -0.002177 0.000077 -0.007512 -0.042045 0.567382 0.001120 12 H -0.042035 0.006182 -0.000072 -0.005168 0.001120 0.574891 13 H -0.000240 -0.007509 0.000076 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000229 -0.000011 0.005333 15 H -0.000011 -0.000072 0.006181 0.005324 -0.000054 -0.000228 16 H -0.000002 0.000078 -0.007513 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009747 0.001409 0.000257 2 C -0.025940 -0.035296 -0.001690 0.000412 3 C 0.366588 0.372696 -0.014757 -0.008888 4 C -0.008926 -0.014725 0.372730 0.366552 5 C 0.000409 -0.001678 -0.035256 -0.025960 6 C 0.000258 0.001417 -0.009748 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007509 0.006185 -0.000072 0.000078 9 H 0.000076 -0.000072 0.006181 -0.007513 10 H -0.000011 -0.000229 0.005324 -0.000053 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005333 -0.000228 -0.000011 13 H 0.567280 -0.042032 0.001117 -0.002180 14 H -0.042032 0.574942 -0.005165 0.001123 15 H 0.001117 -0.005165 0.574843 -0.042035 16 H -0.002180 0.001123 -0.042035 0.567391 Mulliken charges: 1 1 C -0.342726 2 C -0.015779 3 C -0.342664 4 C -0.342831 5 C -0.015842 6 C -0.342739 7 H 0.145399 8 H 0.115771 9 H 0.115842 10 H 0.147348 11 H 0.145356 12 H 0.147354 13 H 0.145444 14 H 0.147312 15 H 0.147410 16 H 0.145346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049972 2 C 0.099991 3 C -0.049909 4 C -0.050076 5 C 0.100001 6 C -0.050035 APT charges: 1 1 C -0.861602 2 C -0.424653 3 C -0.861414 4 C -0.861836 5 C -0.425871 6 C -0.861744 7 H 0.496177 8 H 0.399783 9 H 0.400972 10 H 0.377802 11 H 0.496296 12 H 0.377942 13 H 0.496221 14 H 0.377672 15 H 0.378109 16 H 0.496147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012518 2 C -0.024870 3 C 0.012479 4 C 0.012419 5 C -0.024899 6 C 0.012354 Electronic spatial extent (au): = 585.3072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.0002 Z= 0.0572 Tot= 0.0573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6461 YY= -35.5387 ZZ= -35.4739 XY= -0.0103 XZ= 0.0066 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7598 YY= 2.3475 ZZ= 2.4123 XY= -0.0103 XZ= 0.0066 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0276 YYY= 0.0032 ZZZ= 1.1656 XYY= -0.0003 XXY= -0.0020 XXZ= -2.1636 XZZ= -0.0044 YZZ= -0.0012 YYZ= -1.5924 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.0313 YYYY= -311.9129 ZZZZ= -93.8029 XXXY= -0.0649 XXXZ= 0.0530 YYYX= -0.0134 YYYZ= -0.0046 ZZZX= 0.0098 ZZZY= -0.0004 XXYY= -115.8032 XXZZ= -75.4781 YYZZ= -68.7257 XXYZ= 0.0050 YYXZ= 0.0011 ZZXY= -0.0107 N-N= 2.288672338137D+02 E-N=-1.000154670463D+03 KE= 2.325253684322D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.674 -0.043 133.288 0.013 -0.005 79.734 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 -0.002367172 0.002067551 0.001215217 2 6 0.009586030 0.000016422 -0.002256775 3 6 -0.002418483 -0.002098725 0.001183225 4 6 0.002366066 -0.002119605 0.001174840 5 6 -0.009727854 0.000079485 -0.002454997 6 6 0.002336626 0.002114528 0.001211531 7 1 0.002853953 0.008245485 0.003804389 8 1 0.000996387 -0.000014496 0.010148631 9 1 -0.000893435 -0.000009137 0.010309263 10 1 -0.000700091 0.001007485 -0.008930232 11 1 -0.002842354 0.008250692 0.003794640 12 1 0.000760137 0.001027173 -0.008934452 13 1 0.002865988 -0.008248292 0.003804156 14 1 0.000738501 -0.001039177 -0.008939588 15 1 -0.000676902 -0.001041491 -0.008930297 16 1 -0.002877397 -0.008237897 0.003800450 ------------------------------------------------------------------- Cartesian Forces: Max 0.010309263 RMS 0.004878964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012896507 RMS 0.004345594 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 --- -0.03734 0.00244 0.00759 0.00930 0.01295 Eigenvalues --- 0.01470 0.02532 0.02671 0.03211 0.03338 Eigenvalues --- 0.03982 0.04153 0.04431 0.05105 0.05432 Eigenvalues --- 0.05569 0.05591 0.05674 0.05910 0.06221 Eigenvalues --- 0.07240 0.07285 0.08471 0.10997 0.11037 Eigenvalues --- 0.12224 0.13656 0.18804 0.37729 0.37989 Eigenvalues --- 0.38200 0.38326 0.38573 0.38807 0.38861 Eigenvalues --- 0.38863 0.38877 0.39087 0.40895 0.46128 Eigenvalues --- 0.46381 0.54951 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D6 1 0.56598 -0.56592 0.12143 0.12118 -0.12099 D21 D33 D38 D5 D18 1 -0.12088 0.11924 0.11905 -0.11886 -0.11863 RFO step: Lambda0=5.811347077D-09 Lambda=-4.89103710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02848296 RMS(Int)= 0.00011044 Iteration 2 RMS(Cart)= 0.00010279 RMS(Int)= 0.00003296 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 0.01282 0.00000 0.02220 0.02220 2.63305 R2 4.04105 0.00652 0.00000 0.09099 0.09099 4.13204 R3 2.02947 0.00943 0.00000 0.02365 0.02365 2.05312 R4 2.03004 0.00900 0.00000 0.02284 0.02284 2.05288 R5 2.61076 0.01285 0.00000 0.02224 0.02224 2.63299 R6 2.03424 0.01018 0.00000 0.02623 0.02623 2.06047 R7 4.04071 0.00650 0.00000 0.09134 0.09134 4.13205 R8 2.02944 0.00943 0.00000 0.02367 0.02367 2.05311 R9 2.03005 0.00901 0.00000 0.02283 0.02283 2.05289 R10 2.61079 0.01290 0.00000 0.02225 0.02226 2.63304 R11 2.03007 0.00900 0.00000 0.02281 0.02281 2.05288 R12 2.02949 0.00943 0.00000 0.02363 0.02363 2.05312 R13 2.61080 0.01283 0.00000 0.02221 0.02221 2.63301 R14 2.03384 0.01031 0.00000 0.02659 0.02659 2.06043 R15 2.03007 0.00899 0.00000 0.02282 0.02282 2.05289 R16 2.02949 0.00943 0.00000 0.02363 0.02363 2.05312 A1 1.80443 0.00059 0.00000 0.00492 0.00485 1.80928 A2 2.08791 -0.00012 0.00000 0.00018 0.00009 2.08800 A3 2.07430 -0.00010 0.00000 -0.00008 -0.00007 2.07422 A4 1.76455 0.00088 0.00000 0.01397 0.01397 1.77851 A5 1.59561 -0.00047 0.00000 -0.00971 -0.00968 1.58593 A6 2.00144 -0.00032 0.00000 -0.00533 -0.00529 1.99614 A7 2.12305 0.00041 0.00000 0.00744 0.00741 2.13045 A8 2.04995 -0.00036 0.00000 -0.00497 -0.00497 2.04498 A9 2.05012 -0.00037 0.00000 -0.00514 -0.00513 2.04499 A10 1.80451 0.00057 0.00000 0.00478 0.00471 1.80921 A11 2.08844 -0.00014 0.00000 -0.00015 -0.00024 2.08820 A12 2.07384 -0.00008 0.00000 0.00022 0.00023 2.07407 A13 1.76349 0.00092 0.00000 0.01464 0.01464 1.77813 A14 1.59630 -0.00049 0.00000 -0.01011 -0.01008 1.58622 A15 2.00150 -0.00032 0.00000 -0.00536 -0.00532 1.99618 A16 1.80502 0.00058 0.00000 0.00445 0.00439 1.80941 A17 1.59566 -0.00050 0.00000 -0.00991 -0.00989 1.58576 A18 1.76487 0.00088 0.00000 0.01375 0.01375 1.77862 A19 2.07380 -0.00007 0.00000 0.00039 0.00040 2.07419 A20 2.08799 -0.00013 0.00000 0.00010 0.00001 2.08800 A21 2.00133 -0.00032 0.00000 -0.00525 -0.00521 1.99612 A22 2.12289 0.00042 0.00000 0.00765 0.00761 2.13050 A23 2.05089 -0.00040 0.00000 -0.00577 -0.00577 2.04512 A24 2.05047 -0.00035 0.00000 -0.00536 -0.00537 2.04510 A25 1.80496 0.00056 0.00000 0.00445 0.00439 1.80935 A26 1.59543 -0.00048 0.00000 -0.00949 -0.00947 1.58596 A27 1.76467 0.00088 0.00000 0.01373 0.01373 1.77840 A28 2.07410 -0.00010 0.00000 -0.00003 -0.00002 2.07408 A29 2.08803 -0.00011 0.00000 0.00021 0.00013 2.08816 A30 2.00124 -0.00032 0.00000 -0.00515 -0.00511 1.99613 D1 1.12963 -0.00143 0.00000 -0.01390 -0.01391 1.11572 D2 -1.63719 -0.00038 0.00000 -0.00469 -0.00470 -1.64189 D3 3.07195 0.00003 0.00000 0.00705 0.00703 3.07898 D4 0.30513 0.00107 0.00000 0.01625 0.01624 0.32137 D5 -0.60207 -0.00118 0.00000 -0.00527 -0.00527 -0.60734 D6 2.91429 -0.00014 0.00000 0.00394 0.00395 2.91824 D7 0.00136 -0.00001 0.00000 -0.00045 -0.00045 0.00092 D8 -2.09521 0.00014 0.00000 0.00159 0.00161 -2.09360 D9 2.17246 0.00047 0.00000 0.00739 0.00746 2.17992 D10 -2.16933 -0.00048 0.00000 -0.00852 -0.00860 -2.17793 D11 2.01728 -0.00033 0.00000 -0.00649 -0.00654 2.01074 D12 0.00176 -0.00001 0.00000 -0.00069 -0.00069 0.00107 D13 2.09810 -0.00015 0.00000 -0.00252 -0.00254 2.09556 D14 0.00153 0.00000 0.00000 -0.00048 -0.00048 0.00105 D15 -2.01399 0.00033 0.00000 0.00531 0.00536 -2.00862 D16 -1.13115 0.00144 0.00000 0.01446 0.01447 -1.11669 D17 -3.07247 -0.00004 0.00000 -0.00707 -0.00705 -3.07952 D18 0.60126 0.00118 0.00000 0.00537 0.00537 0.60662 D19 1.63563 0.00039 0.00000 0.00529 0.00529 1.64092 D20 -0.30568 -0.00109 0.00000 -0.01624 -0.01623 -0.32191 D21 -2.91514 0.00013 0.00000 -0.00380 -0.00381 -2.91896 D22 0.00164 0.00000 0.00000 -0.00051 -0.00051 0.00113 D23 2.09797 -0.00012 0.00000 -0.00223 -0.00225 2.09571 D24 -2.16953 -0.00046 0.00000 -0.00823 -0.00830 -2.17783 D25 2.17251 0.00046 0.00000 0.00742 0.00749 2.18000 D26 -2.01435 0.00034 0.00000 0.00569 0.00575 -2.00860 D27 0.00134 -0.00001 0.00000 -0.00030 -0.00030 0.00104 D28 -2.09484 0.00013 0.00000 0.00139 0.00141 -2.09343 D29 0.00150 0.00000 0.00000 -0.00034 -0.00034 0.00116 D30 2.01718 -0.00034 0.00000 -0.00633 -0.00638 2.01080 D31 1.12878 -0.00143 0.00000 -0.01340 -0.01341 1.11537 D32 -1.64154 -0.00033 0.00000 -0.00159 -0.00159 -1.64313 D33 -0.60316 -0.00115 0.00000 -0.00440 -0.00440 -0.60756 D34 2.90970 -0.00005 0.00000 0.00741 0.00742 2.91712 D35 3.07196 0.00002 0.00000 0.00692 0.00690 3.07886 D36 0.30164 0.00111 0.00000 0.01873 0.01872 0.32035 D37 -1.13023 0.00144 0.00000 0.01388 0.01389 -1.11634 D38 0.60150 0.00118 0.00000 0.00525 0.00525 0.60675 D39 -3.07314 0.00000 0.00000 -0.00646 -0.00644 -3.07958 D40 1.64017 0.00033 0.00000 0.00200 0.00200 1.64217 D41 -2.91128 0.00007 0.00000 -0.00664 -0.00665 -2.91793 D42 -0.30273 -0.00111 0.00000 -0.01835 -0.01834 -0.32107 Item Value Threshold Converged? Maximum Force 0.012897 0.000450 NO RMS Force 0.004346 0.000300 NO Maximum Displacement 0.079014 0.001800 NO RMS Displacement 0.028487 0.001200 NO Predicted change in Energy=-2.515914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095142 1.217541 -0.176079 2 6 0 1.422126 -0.002260 0.412644 3 6 0 1.091347 -1.220510 -0.177097 4 6 0 -1.095236 -1.217500 -0.176924 5 6 0 -1.422835 0.002284 0.411481 6 6 0 -1.091434 1.220587 -0.177816 7 1 0 1.320076 2.143433 0.345968 8 1 0 1.605838 -0.002995 1.487412 9 1 0 -1.608568 0.002984 1.485878 10 1 0 -1.106938 1.300012 -1.261138 11 1 0 -1.314493 2.147682 0.342896 12 1 0 1.112556 1.298054 -1.259287 13 1 0 1.313765 -2.147663 0.343777 14 1 0 1.107902 -1.299811 -1.260413 15 1 0 -1.111692 -1.298010 -1.260147 16 1 0 -1.320642 -2.143405 0.344901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393351 0.000000 3 C 2.438054 1.393320 0.000000 4 C 3.275238 2.856835 2.186585 0.000000 5 C 2.856971 2.844964 2.857054 1.393346 0.000000 6 C 2.186579 2.856918 3.274673 2.438090 1.393327 7 H 1.086464 2.149153 3.412041 4.171692 3.480283 8 H 2.125492 1.090356 2.125472 3.397181 3.214112 9 H 3.398132 3.215115 3.398818 2.125558 1.090333 10 H 2.456280 3.300549 3.515768 2.741080 2.140454 11 H 2.634548 3.480833 4.171711 3.412145 2.149227 12 H 1.086336 2.140562 2.741304 3.517651 3.301317 13 H 3.412132 2.149241 1.086459 2.634315 3.480780 14 H 2.740986 2.140443 1.086341 2.456531 3.300805 15 H 3.517573 3.301125 2.456091 1.086336 2.140541 16 H 4.171737 3.480210 2.634750 1.086466 2.149152 6 7 8 9 10 6 C 0.000000 7 H 2.634648 0.000000 8 H 3.397854 2.447796 0.000000 9 H 2.125527 3.802351 3.214412 0.000000 10 H 1.086340 3.030601 4.075722 3.078963 0.000000 11 H 1.086463 2.634574 3.803112 2.447983 1.826076 12 H 2.456247 1.826082 3.079027 4.076476 2.219495 13 H 4.171588 4.291101 2.448021 3.803906 4.507994 14 H 3.515893 3.805445 3.078996 4.076592 3.415347 15 H 2.741383 4.509615 4.075673 3.078981 2.598026 16 H 3.412068 5.034915 3.801443 2.447798 3.805542 11 12 13 14 15 11 H 0.000000 12 H 3.029757 0.000000 13 H 5.035646 3.805688 0.000000 14 H 4.508194 2.597870 1.826104 0.000000 15 H 3.805742 3.418600 3.029409 2.219594 0.000000 16 H 4.291092 4.509713 2.634410 3.030925 1.826070 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 1.094057 -1.218582 0.176626 2 6 0 1.422428 0.000885 -0.412017 3 6 0 1.092644 1.219471 0.177586 4 6 0 -1.093941 1.218598 0.176686 5 6 0 -1.422535 -0.000878 -0.411800 6 6 0 -1.092521 -1.219491 0.177636 7 1 0 1.318258 -2.144706 -0.345325 8 1 0 1.606499 0.001415 -1.486723 9 1 0 -1.607912 -0.001422 -1.486258 10 1 0 -1.108463 -1.298875 1.260955 11 1 0 -1.316314 -2.146380 -0.343129 12 1 0 1.111032 -1.299087 1.259841 13 1 0 1.316141 2.146394 -0.343235 14 1 0 1.108917 1.298782 1.260906 15 1 0 -1.110678 1.299150 1.259902 16 1 0 -1.318268 2.144711 -0.345235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4488302 3.6095625 2.2993399 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7070137204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000108 0.000480 Ang= 0.06 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=19629291. 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) = -234.543042892 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000342527 0.000020483 0.000247811 2 6 0.000823158 0.000004581 -0.000424441 3 6 0.000339889 -0.000026931 0.000246245 4 6 -0.000342854 -0.000020829 0.000234320 5 6 -0.000873720 0.000001374 -0.000441887 6 6 -0.000345133 0.000025277 0.000235754 7 1 0.000247325 0.000382718 0.000108845 8 1 -0.000023772 -0.000000979 0.000519702 9 1 0.000064331 -0.000000197 0.000540291 10 1 -0.000012726 0.000057855 -0.000400887 11 1 -0.000248527 0.000378366 0.000114853 12 1 0.000020476 0.000053394 -0.000401240 13 1 0.000250581 -0.000379798 0.000114408 14 1 0.000019595 -0.000061456 -0.000400821 15 1 -0.000007680 -0.000053294 -0.000401036 16 1 -0.000253471 -0.000380565 0.000108083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873720 RMS 0.000310340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010339 RMS 0.000250301 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 --- -0.03734 0.00244 0.00759 0.00922 0.01295 Eigenvalues --- 0.01473 0.02532 0.02671 0.03214 0.03337 Eigenvalues --- 0.03982 0.04152 0.04431 0.05105 0.05432 Eigenvalues --- 0.05569 0.05573 0.05674 0.05904 0.06221 Eigenvalues --- 0.07133 0.07284 0.08297 0.10997 0.11037 Eigenvalues --- 0.12223 0.13654 0.18761 0.37728 0.37858 Eigenvalues --- 0.38200 0.38326 0.38573 0.38806 0.38818 Eigenvalues --- 0.38863 0.38877 0.38883 0.40894 0.46124 Eigenvalues --- 0.46378 0.54674 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D6 1 -0.56706 0.56701 -0.12153 -0.12126 0.12106 D21 D33 D38 D5 D18 1 0.12095 -0.11937 -0.11917 0.11898 0.11875 RFO step: Lambda0=2.775890628D-12 Lambda=-6.01167452D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537957 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00052 0.00000 0.00007 0.00007 2.63313 R2 4.13204 0.00101 0.00000 0.03013 0.03013 4.16217 R3 2.05312 0.00043 0.00000 0.00105 0.00105 2.05417 R4 2.05288 0.00040 0.00000 0.00102 0.00102 2.05390 R5 2.63299 0.00052 0.00000 0.00012 0.00012 2.63311 R6 2.06047 0.00051 0.00000 0.00149 0.00149 2.06197 R7 4.13205 0.00101 0.00000 0.03012 0.03012 4.16217 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 R9 2.05289 0.00040 0.00000 0.00102 0.00102 2.05390 R10 2.63304 0.00052 0.00000 0.00008 0.00008 2.63312 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05390 R12 2.05312 0.00043 0.00000 0.00104 0.00104 2.05417 R13 2.63301 0.00052 0.00000 0.00011 0.00011 2.63312 R14 2.06043 0.00052 0.00000 0.00154 0.00154 2.06197 R15 2.05289 0.00040 0.00000 0.00102 0.00102 2.05390 R16 2.05312 0.00043 0.00000 0.00105 0.00105 2.05417 A1 1.80928 0.00009 0.00000 -0.00237 -0.00237 1.80691 A2 2.08800 -0.00003 0.00000 0.00154 0.00153 2.08953 A3 2.07422 -0.00001 0.00000 0.00123 0.00121 2.07543 A4 1.77851 0.00013 0.00000 0.00057 0.00057 1.77908 A5 1.58593 -0.00010 0.00000 -0.00507 -0.00507 1.58086 A6 1.99614 -0.00003 0.00000 0.00074 0.00073 1.99688 A7 2.13045 0.00000 0.00000 0.00280 0.00280 2.13325 A8 2.04498 -0.00002 0.00000 -0.00041 -0.00041 2.04457 A9 2.04499 -0.00002 0.00000 -0.00042 -0.00043 2.04456 A10 1.80921 0.00009 0.00000 -0.00232 -0.00231 1.80690 A11 2.08820 -0.00003 0.00000 0.00136 0.00135 2.08955 A12 2.07407 -0.00001 0.00000 0.00137 0.00135 2.07542 A13 1.77813 0.00014 0.00000 0.00089 0.00089 1.77902 A14 1.58622 -0.00010 0.00000 -0.00531 -0.00531 1.58091 A15 1.99618 -0.00003 0.00000 0.00071 0.00070 1.99688 A16 1.80941 0.00009 0.00000 -0.00250 -0.00249 1.80692 A17 1.58576 -0.00010 0.00000 -0.00491 -0.00491 1.58085 A18 1.77862 0.00013 0.00000 0.00047 0.00047 1.77909 A19 2.07419 -0.00001 0.00000 0.00125 0.00123 2.07543 A20 2.08800 -0.00003 0.00000 0.00154 0.00153 2.08954 A21 1.99612 -0.00003 0.00000 0.00076 0.00075 1.99687 A22 2.13050 0.00000 0.00000 0.00276 0.00276 2.13326 A23 2.04512 -0.00002 0.00000 -0.00055 -0.00056 2.04456 A24 2.04510 -0.00002 0.00000 -0.00053 -0.00054 2.04456 A25 1.80935 0.00009 0.00000 -0.00244 -0.00244 1.80691 A26 1.58596 -0.00010 0.00000 -0.00508 -0.00507 1.58089 A27 1.77840 0.00013 0.00000 0.00065 0.00065 1.77905 A28 2.07408 -0.00001 0.00000 0.00136 0.00134 2.07542 A29 2.08816 -0.00003 0.00000 0.00139 0.00139 2.08955 A30 1.99613 -0.00003 0.00000 0.00076 0.00075 1.99688 D1 1.11572 -0.00019 0.00000 0.00379 0.00379 1.11951 D2 -1.64189 -0.00006 0.00000 -0.00188 -0.00188 -1.64377 D3 3.07898 0.00003 0.00000 0.00357 0.00357 3.08254 D4 0.32137 0.00015 0.00000 -0.00210 -0.00210 0.31927 D5 -0.60734 -0.00012 0.00000 0.01082 0.01082 -0.59652 D6 2.91824 0.00001 0.00000 0.00515 0.00515 2.92339 D7 0.00092 0.00000 0.00000 -0.00080 -0.00080 0.00011 D8 -2.09360 0.00003 0.00000 -0.00036 -0.00037 -2.09397 D9 2.17992 0.00006 0.00000 0.00000 0.00000 2.17991 D10 -2.17793 -0.00007 0.00000 -0.00176 -0.00176 -2.17969 D11 2.01074 -0.00004 0.00000 -0.00132 -0.00132 2.00942 D12 0.00107 0.00000 0.00000 -0.00096 -0.00096 0.00011 D13 2.09556 -0.00003 0.00000 -0.00137 -0.00136 2.09420 D14 0.00105 0.00000 0.00000 -0.00093 -0.00093 0.00012 D15 -2.00862 0.00003 0.00000 -0.00056 -0.00056 -2.00919 D16 -1.11669 0.00019 0.00000 -0.00293 -0.00294 -1.11962 D17 -3.07952 -0.00003 0.00000 -0.00307 -0.00307 -3.08259 D18 0.60662 0.00012 0.00000 -0.01017 -0.01017 0.59645 D19 1.64092 0.00006 0.00000 0.00274 0.00274 1.64366 D20 -0.32191 -0.00015 0.00000 0.00260 0.00260 -0.31931 D21 -2.91896 -0.00001 0.00000 -0.00450 -0.00450 -2.92346 D22 0.00113 0.00000 0.00000 -0.00099 -0.00099 0.00013 D23 2.09571 -0.00003 0.00000 -0.00151 -0.00150 2.09421 D24 -2.17783 -0.00006 0.00000 -0.00185 -0.00185 -2.17967 D25 2.18000 0.00006 0.00000 -0.00007 -0.00008 2.17992 D26 -2.00860 0.00003 0.00000 -0.00059 -0.00058 -2.00918 D27 0.00104 0.00000 0.00000 -0.00093 -0.00093 0.00011 D28 -2.09343 0.00002 0.00000 -0.00052 -0.00052 -2.09395 D29 0.00116 0.00000 0.00000 -0.00103 -0.00103 0.00013 D30 2.01080 -0.00004 0.00000 -0.00137 -0.00138 2.00942 D31 1.11537 -0.00018 0.00000 0.00411 0.00411 1.11948 D32 -1.64313 -0.00004 0.00000 -0.00066 -0.00066 -1.64379 D33 -0.60756 -0.00011 0.00000 0.01101 0.01102 -0.59654 D34 2.91712 0.00003 0.00000 0.00625 0.00625 2.92338 D35 3.07886 0.00003 0.00000 0.00367 0.00367 3.08253 D36 0.32035 0.00016 0.00000 -0.00109 -0.00109 0.31926 D37 -1.11634 0.00019 0.00000 -0.00325 -0.00325 -1.11959 D38 0.60675 0.00012 0.00000 -0.01028 -0.01029 0.59646 D39 -3.07958 -0.00002 0.00000 -0.00302 -0.00302 -3.08260 D40 1.64217 0.00005 0.00000 0.00151 0.00151 1.64368 D41 -2.91793 -0.00002 0.00000 -0.00553 -0.00553 -2.92345 D42 -0.32107 -0.00016 0.00000 0.00174 0.00174 -0.31933 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016976 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-3.013972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102988 1.218394 -0.176232 2 6 0 1.426809 -0.002160 0.412770 3 6 0 1.099283 -1.221634 -0.176407 4 6 0 -1.103240 -1.218337 -0.177299 5 6 0 -1.427611 0.002191 0.411452 6 6 0 -1.099532 1.221697 -0.177354 7 1 0 1.328893 2.145128 0.345057 8 1 0 1.611545 -0.002521 1.488164 9 1 0 -1.613352 0.002500 1.486672 10 1 0 -1.109829 1.301544 -1.261246 11 1 0 -1.323153 2.149170 0.343604 12 1 0 1.114599 1.298336 -1.260104 13 1 0 1.322399 -2.149135 0.344716 14 1 0 1.110593 -1.301425 -1.260294 15 1 0 -1.113850 -1.298232 -1.261184 16 1 0 -1.329625 -2.145094 0.343739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393390 0.000000 3 C 2.440030 1.393384 0.000000 4 C 3.287111 2.868521 2.202525 0.000000 5 C 2.868528 2.854424 2.868540 1.393389 0.000000 6 C 2.202523 2.868531 3.287043 2.440037 1.393385 7 H 1.087019 2.150586 3.414635 4.183422 3.492120 8 H 2.125905 1.091145 2.125899 3.409109 3.224252 9 H 3.409127 3.224261 3.409212 2.125901 1.091145 10 H 2.465914 3.307039 3.524696 2.743135 2.141780 11 H 2.650045 3.492177 4.183411 3.414645 2.150589 12 H 1.086878 2.141792 2.743152 3.524900 3.307102 13 H 3.414642 2.150589 1.087018 2.650021 3.492165 14 H 2.743125 2.141781 1.086879 2.465935 3.307057 15 H 3.524897 3.307094 2.465880 1.086878 2.141788 16 H 4.183423 3.492114 2.650080 1.087019 2.150587 6 7 8 9 10 6 C 0.000000 7 H 2.650073 0.000000 8 H 3.409192 2.449281 0.000000 9 H 2.125896 3.814570 3.224901 0.000000 10 H 1.086878 3.039607 4.082366 3.080926 0.000000 11 H 1.087019 2.652050 3.814740 2.449287 1.827436 12 H 2.465886 1.827435 3.080935 4.082362 2.224430 13 H 4.183398 4.294268 2.449292 3.814739 4.516862 14 H 3.524706 3.808350 3.080929 4.082391 3.421363 15 H 2.743161 4.517049 4.082347 3.080928 2.599780 16 H 3.414640 5.047150 3.814552 2.449277 3.808360 11 12 13 14 15 11 H 0.000000 12 H 3.039479 0.000000 13 H 5.047215 3.808371 0.000000 14 H 4.516881 2.599764 1.827439 0.000000 15 H 3.808377 3.421718 3.039451 2.224446 0.000000 16 H 4.294269 4.517052 2.652028 3.039632 1.827433 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 1.101342 -1.219968 0.176998 2 6 0 1.427208 0.000100 -0.411885 3 6 0 1.101187 1.220063 0.177114 4 6 0 -1.101338 1.219970 0.176998 5 6 0 -1.427216 -0.000099 -0.411872 6 6 0 -1.101181 -1.220066 0.177113 7 1 0 1.326137 -2.147042 -0.344166 8 1 0 1.612436 0.000165 -1.487193 9 1 0 -1.612465 -0.000164 -1.487177 10 1 0 -1.112090 -1.299872 1.261002 11 1 0 -1.325913 -2.147225 -0.343926 12 1 0 1.112341 -1.299901 1.260877 13 1 0 1.325891 2.147226 -0.343929 14 1 0 1.112117 1.299863 1.261004 15 1 0 -1.112328 1.299907 1.260877 16 1 0 -1.326136 2.147044 -0.344165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426108 3.5758560 2.2841212 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2469900801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000042 0.000238 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543077585 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000093347 -0.000010319 0.000012046 2 6 0.000134374 0.000002172 -0.000013266 3 6 0.000092679 0.000007165 0.000012944 4 6 -0.000093815 0.000010887 0.000009548 5 6 -0.000133644 -0.000001652 -0.000010773 6 6 -0.000093623 -0.000008140 0.000010779 7 1 0.000027741 -0.000021290 -0.000013646 8 1 -0.000007647 0.000000191 -0.000011601 9 1 0.000007435 -0.000000086 -0.000011368 10 1 -0.000014035 -0.000001872 0.000013755 11 1 -0.000027836 -0.000021379 -0.000013147 12 1 0.000014287 -0.000002641 0.000014026 13 1 0.000028964 0.000021290 -0.000013569 14 1 0.000013453 0.000001882 0.000014154 15 1 -0.000013951 0.000002282 0.000013508 16 1 -0.000027728 0.000021511 -0.000013391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134374 RMS 0.000040721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198688 RMS 0.000034946 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03734 0.00245 0.00759 0.00863 0.01296 Eigenvalues --- 0.01477 0.02532 0.02671 0.03205 0.03337 Eigenvalues --- 0.03982 0.04153 0.04431 0.05105 0.05432 Eigenvalues --- 0.05514 0.05569 0.05674 0.05901 0.06221 Eigenvalues --- 0.06910 0.07284 0.08085 0.10996 0.11036 Eigenvalues --- 0.12224 0.13654 0.18672 0.37728 0.37864 Eigenvalues --- 0.38200 0.38326 0.38573 0.38806 0.38824 Eigenvalues --- 0.38863 0.38877 0.38885 0.40894 0.46122 Eigenvalues --- 0.46377 0.54677 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D6 1 -0.56707 0.56697 -0.12175 -0.12148 0.12128 D21 D33 D38 D5 D18 1 0.12117 -0.11963 -0.11941 0.11924 0.11901 RFO step: Lambda0=2.648228858D-13 Lambda=-2.38432305D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129313 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00002 0.00000 -0.00024 -0.00024 2.63289 R2 4.16217 0.00020 0.00000 0.00731 0.00731 4.16948 R3 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R4 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R5 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16217 0.00020 0.00000 0.00731 0.00731 4.16948 R8 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R9 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R10 2.63312 -0.00002 0.00000 -0.00023 -0.00023 2.63289 R11 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R12 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R13 2.63312 -0.00002 0.00000 -0.00023 -0.00023 2.63289 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R16 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 A1 1.80691 0.00003 0.00000 -0.00059 -0.00059 1.80632 A2 2.08953 -0.00002 0.00000 0.00025 0.00025 2.08978 A3 2.07543 -0.00001 0.00000 0.00027 0.00027 2.07570 A4 1.77908 0.00002 0.00000 0.00006 0.00006 1.77915 A5 1.58086 -0.00001 0.00000 -0.00112 -0.00112 1.57974 A6 1.99688 0.00000 0.00000 0.00032 0.00032 1.99720 A7 2.13325 -0.00005 0.00000 0.00042 0.00042 2.13367 A8 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A9 2.04456 0.00002 0.00000 0.00010 0.00010 2.04466 A10 1.80690 0.00003 0.00000 -0.00058 -0.00058 1.80632 A11 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A12 2.07542 -0.00001 0.00000 0.00028 0.00028 2.07570 A13 1.77902 0.00002 0.00000 0.00013 0.00013 1.77915 A14 1.58091 -0.00001 0.00000 -0.00117 -0.00117 1.57974 A15 1.99688 0.00000 0.00000 0.00032 0.00032 1.99720 A16 1.80692 0.00003 0.00000 -0.00060 -0.00060 1.80632 A17 1.58085 -0.00001 0.00000 -0.00111 -0.00111 1.57974 A18 1.77909 0.00002 0.00000 0.00006 0.00006 1.77915 A19 2.07543 0.00000 0.00000 0.00027 0.00027 2.07570 A20 2.08954 -0.00002 0.00000 0.00025 0.00025 2.08978 A21 1.99687 0.00000 0.00000 0.00033 0.00033 1.99720 A22 2.13326 -0.00005 0.00000 0.00041 0.00041 2.13367 A23 2.04456 0.00002 0.00000 0.00010 0.00010 2.04466 A24 2.04456 0.00002 0.00000 0.00010 0.00010 2.04466 A25 1.80691 0.00003 0.00000 -0.00059 -0.00059 1.80632 A26 1.58089 -0.00001 0.00000 -0.00115 -0.00115 1.57974 A27 1.77905 0.00002 0.00000 0.00010 0.00010 1.77915 A28 2.07542 -0.00001 0.00000 0.00028 0.00028 2.07570 A29 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A30 1.99688 0.00000 0.00000 0.00032 0.00032 1.99720 D1 1.11951 -0.00003 0.00000 0.00108 0.00108 1.12058 D2 -1.64377 -0.00001 0.00000 -0.00076 -0.00076 -1.64453 D3 3.08254 0.00001 0.00000 0.00085 0.00085 3.08340 D4 0.31927 0.00003 0.00000 -0.00098 -0.00098 0.31829 D5 -0.59652 -0.00003 0.00000 0.00267 0.00267 -0.59385 D6 2.92339 -0.00001 0.00000 0.00084 0.00084 2.92422 D7 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D8 -2.09397 0.00001 0.00000 0.00000 -0.00001 -2.09397 D9 2.17991 0.00000 0.00000 -0.00007 -0.00007 2.17984 D10 -2.17969 0.00000 0.00000 -0.00018 -0.00018 -2.17986 D11 2.00942 0.00000 0.00000 -0.00006 -0.00006 2.00936 D12 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D13 2.09420 -0.00001 0.00000 -0.00025 -0.00025 2.09395 D14 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D15 -2.00919 0.00000 0.00000 -0.00020 -0.00020 -2.00938 D16 -1.11962 0.00003 0.00000 -0.00095 -0.00095 -1.12057 D17 -3.08259 -0.00001 0.00000 -0.00080 -0.00080 -3.08339 D18 0.59645 0.00003 0.00000 -0.00259 -0.00259 0.59386 D19 1.64366 0.00001 0.00000 0.00089 0.00089 1.64454 D20 -0.31931 -0.00003 0.00000 0.00103 0.00103 -0.31828 D21 -2.92346 0.00001 0.00000 -0.00076 -0.00076 -2.92421 D22 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D23 2.09421 -0.00001 0.00000 -0.00027 -0.00027 2.09395 D24 -2.17967 0.00000 0.00000 -0.00019 -0.00019 -2.17987 D25 2.17992 0.00000 0.00000 -0.00008 -0.00008 2.17984 D26 -2.00918 0.00000 0.00000 -0.00020 -0.00020 -2.00939 D27 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D28 -2.09395 0.00000 0.00000 -0.00002 -0.00002 -2.09398 D29 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D30 2.00942 0.00000 0.00000 -0.00007 -0.00007 2.00936 D31 1.11948 -0.00003 0.00000 0.00110 0.00110 1.12058 D32 -1.64379 -0.00001 0.00000 -0.00074 -0.00074 -1.64453 D33 -0.59654 -0.00003 0.00000 0.00269 0.00269 -0.59385 D34 2.92338 -0.00001 0.00000 0.00085 0.00085 2.92423 D35 3.08253 0.00001 0.00000 0.00087 0.00087 3.08340 D36 0.31926 0.00003 0.00000 -0.00097 -0.00097 0.31829 D37 -1.11959 0.00003 0.00000 -0.00098 -0.00098 -1.12057 D38 0.59646 0.00003 0.00000 -0.00260 -0.00260 0.59386 D39 -3.08260 -0.00001 0.00000 -0.00079 -0.00079 -3.08339 D40 1.64368 0.00001 0.00000 0.00087 0.00087 1.64454 D41 -2.92345 0.00001 0.00000 -0.00076 -0.00076 -2.92422 D42 -0.31933 -0.00003 0.00000 0.00105 0.00105 -0.31828 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003843 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-1.192161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104915 1.218405 -0.176273 2 6 0 1.427915 -0.002146 0.412892 3 6 0 1.101221 -1.221691 -0.176319 4 6 0 -1.105170 -1.218345 -0.177351 5 6 0 -1.428715 0.002178 0.411576 6 6 0 -1.101476 1.221750 -0.177278 7 1 0 1.330923 2.145182 0.344816 8 1 0 1.613162 -0.002447 1.488187 9 1 0 -1.614954 0.002428 1.486700 10 1 0 -1.110579 1.301467 -1.261159 11 1 0 -1.325150 2.149202 0.343618 12 1 0 1.115250 1.298078 -1.260146 13 1 0 1.324413 -2.149167 0.344741 14 1 0 1.111324 -1.301359 -1.260195 15 1 0 -1.114505 -1.297965 -1.261237 16 1 0 -1.331659 -2.145147 0.343485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440099 1.393266 0.000000 4 C 3.289715 2.871245 2.206394 0.000000 5 C 2.871246 2.856633 2.871245 1.393266 0.000000 6 C 2.206394 2.871244 3.289723 2.440097 1.393266 7 H 1.086982 2.150595 3.414701 4.185752 3.494642 8 H 2.125846 1.091135 2.125846 3.412002 3.226783 9 H 3.412003 3.226783 3.411994 2.125847 1.091135 10 H 2.468257 3.308445 3.526367 2.743013 2.141823 11 H 2.653655 3.494633 4.185753 3.414699 2.150595 12 H 1.086847 2.141822 2.743012 3.526343 3.308439 13 H 3.414700 2.150594 1.086982 2.653655 3.494634 14 H 2.743016 2.141823 1.086847 2.468257 3.308447 15 H 3.526342 3.308437 2.468260 1.086847 2.141822 16 H 4.185752 3.494641 2.653652 1.086982 2.150596 6 7 8 9 10 6 C 0.000000 7 H 2.653653 0.000000 8 H 3.411993 2.449340 0.000000 9 H 2.125848 3.817523 3.228120 0.000000 10 H 1.086847 3.041701 4.083854 3.081010 0.000000 11 H 1.086982 2.656075 3.817500 2.449339 1.827568 12 H 2.468259 1.827568 3.081009 4.083857 2.225832 13 H 4.185753 4.294354 2.449337 3.817500 4.518294 14 H 3.526368 3.808271 3.081009 4.083856 3.422215 15 H 2.743009 4.518273 4.083855 3.081010 2.599435 16 H 3.414700 5.049383 3.817523 2.449342 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.041714 0.000000 13 H 5.049372 3.808269 0.000000 14 H 4.518295 2.599440 1.827568 0.000000 15 H 3.808266 3.422170 3.041716 2.225833 0.000000 16 H 4.294354 4.518274 2.656075 3.041699 1.827568 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 1.103188 -1.220055 0.177079 2 6 0 1.428316 -0.000012 -0.411966 3 6 0 1.103207 1.220044 0.177066 4 6 0 -1.103188 1.220055 0.177079 5 6 0 -1.428317 0.000012 -0.411967 6 6 0 -1.103206 -1.220043 0.177066 7 1 0 1.328025 -2.147188 -0.343884 8 1 0 1.614060 -0.000019 -1.487175 9 1 0 -1.614060 0.000019 -1.487177 10 1 0 -1.112931 -1.299720 1.260945 11 1 0 -1.328050 -2.147166 -0.343911 12 1 0 1.112902 -1.299718 1.260959 13 1 0 1.328050 2.147166 -0.343913 14 1 0 1.112931 1.299722 1.260944 15 1 0 -1.112901 1.299715 1.260959 16 1 0 -1.328025 2.147188 -0.343882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424371 3.5677664 2.2808066 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1563364195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543078825 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 0.000004087 0.000001292 -0.000002493 2 6 0.000008423 0.000000000 0.000008129 3 6 0.000003977 -0.000001361 -0.000002469 4 6 -0.000004288 -0.000001168 -0.000002162 5 6 -0.000008130 -0.000000070 0.000007997 6 6 -0.000004137 0.000001290 -0.000002213 7 1 -0.000000106 -0.000006291 -0.000002978 8 1 -0.000001459 0.000000016 -0.000008750 9 1 0.000001512 -0.000000019 -0.000009219 10 1 -0.000001673 -0.000000560 0.000005846 11 1 0.000000015 -0.000006239 -0.000003091 12 1 0.000001733 -0.000000487 0.000005827 13 1 -0.000000001 0.000006276 -0.000003081 14 1 0.000001652 0.000000569 0.000005807 15 1 -0.000001723 0.000000490 0.000005834 16 1 0.000000117 0.000006262 -0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009219 RMS 0.000004262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009342 RMS 0.000003127 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03734 0.00245 0.00759 0.00870 0.01295 Eigenvalues --- 0.01476 0.02532 0.02671 0.03205 0.03337 Eigenvalues --- 0.03982 0.04152 0.04431 0.05105 0.05432 Eigenvalues --- 0.05518 0.05569 0.05674 0.05901 0.06221 Eigenvalues --- 0.06937 0.07284 0.08102 0.10996 0.11036 Eigenvalues --- 0.12224 0.13654 0.18678 0.37728 0.37854 Eigenvalues --- 0.38200 0.38326 0.38573 0.38806 0.38808 Eigenvalues --- 0.38863 0.38875 0.38879 0.40894 0.46122 Eigenvalues --- 0.46377 0.54656 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D6 1 0.56707 -0.56695 0.12180 0.12151 -0.12132 D21 D33 D38 D5 D18 1 -0.12122 0.11970 0.11945 -0.11928 -0.11908 RFO step: Lambda0=4.805184028D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R7 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13367 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57970 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00001 0.00001 1.99722 A22 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57970 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 D1 1.12058 0.00000 0.00000 0.00004 0.00004 1.12062 D2 -1.64453 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D3 3.08340 0.00000 0.00000 0.00003 0.00003 3.08343 D4 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59385 0.00000 0.00000 0.00009 0.00009 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09397 0.00000 0.00000 0.00001 0.00001 -2.09396 D9 2.17984 0.00000 0.00000 0.00001 0.00001 2.17985 D10 -2.17986 0.00000 0.00000 0.00001 0.00001 -2.17985 D11 2.00936 0.00000 0.00000 0.00002 0.00002 2.00938 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09395 0.00000 0.00000 0.00001 0.00001 2.09395 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D16 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D17 -3.08339 0.00000 0.00000 -0.00004 -0.00004 -3.08342 D18 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D19 1.64454 0.00000 0.00000 0.00002 0.00002 1.64457 D20 -0.31828 0.00000 0.00000 0.00004 0.00004 -0.31824 D21 -2.92421 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09395 0.00000 0.00000 0.00001 0.00001 2.09395 D24 -2.17987 0.00000 0.00000 0.00002 0.00002 -2.17985 D25 2.17984 0.00000 0.00000 0.00001 0.00001 2.17985 D26 -2.00939 0.00000 0.00000 0.00001 0.00001 -2.00938 D27 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09398 0.00000 0.00000 0.00002 0.00002 -2.09396 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.00936 0.00000 0.00000 0.00002 0.00002 2.00938 D31 1.12058 0.00000 0.00000 0.00004 0.00004 1.12062 D32 -1.64453 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D33 -0.59385 0.00000 0.00000 0.00009 0.00009 -0.59376 D34 2.92423 0.00000 0.00000 0.00002 0.00002 2.92424 D35 3.08340 0.00000 0.00000 0.00003 0.00003 3.08343 D36 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64454 0.00000 0.00000 0.00003 0.00003 1.64457 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31828 0.00000 0.00000 0.00004 0.00004 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.930683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7358 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9377 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4312 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2502 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1504 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1504 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.929 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9378 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5123 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4312 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5125 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9376 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7358 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4312 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.25 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5123 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9378 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.929 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2046 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2246 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2365 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.025 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5457 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9759 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8956 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8971 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1278 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0007 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9744 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0008 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1293 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2038 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6651 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0257 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2254 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2359 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5451 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0009 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9742 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8972 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8954 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1294 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0009 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9761 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1276 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2046 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2245 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.025 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5458 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6657 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2366 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2039 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0256 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6652 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2253 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5452 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104915 1.218405 -0.176273 2 6 0 1.427915 -0.002146 0.412892 3 6 0 1.101221 -1.221691 -0.176319 4 6 0 -1.105170 -1.218345 -0.177351 5 6 0 -1.428715 0.002178 0.411576 6 6 0 -1.101476 1.221750 -0.177278 7 1 0 1.330923 2.145182 0.344816 8 1 0 1.613162 -0.002447 1.488187 9 1 0 -1.614954 0.002428 1.486700 10 1 0 -1.110579 1.301467 -1.261159 11 1 0 -1.325150 2.149202 0.343618 12 1 0 1.115250 1.298078 -1.260146 13 1 0 1.324413 -2.149167 0.344741 14 1 0 1.111324 -1.301359 -1.260195 15 1 0 -1.114505 -1.297965 -1.261237 16 1 0 -1.331659 -2.145147 0.343485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440099 1.393266 0.000000 4 C 3.289715 2.871245 2.206394 0.000000 5 C 2.871246 2.856633 2.871245 1.393266 0.000000 6 C 2.206394 2.871244 3.289723 2.440097 1.393266 7 H 1.086982 2.150595 3.414701 4.185752 3.494642 8 H 2.125846 1.091135 2.125846 3.412002 3.226783 9 H 3.412003 3.226783 3.411994 2.125847 1.091135 10 H 2.468257 3.308445 3.526367 2.743013 2.141823 11 H 2.653655 3.494633 4.185753 3.414699 2.150595 12 H 1.086847 2.141822 2.743012 3.526343 3.308439 13 H 3.414700 2.150594 1.086982 2.653655 3.494634 14 H 2.743016 2.141823 1.086847 2.468257 3.308447 15 H 3.526342 3.308437 2.468260 1.086847 2.141822 16 H 4.185752 3.494641 2.653652 1.086982 2.150596 6 7 8 9 10 6 C 0.000000 7 H 2.653653 0.000000 8 H 3.411993 2.449340 0.000000 9 H 2.125848 3.817523 3.228120 0.000000 10 H 1.086847 3.041701 4.083854 3.081010 0.000000 11 H 1.086982 2.656075 3.817500 2.449339 1.827568 12 H 2.468259 1.827568 3.081009 4.083857 2.225832 13 H 4.185753 4.294354 2.449337 3.817500 4.518294 14 H 3.526368 3.808271 3.081009 4.083856 3.422215 15 H 2.743009 4.518273 4.083855 3.081010 2.599435 16 H 3.414700 5.049383 3.817523 2.449342 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.041714 0.000000 13 H 5.049372 3.808269 0.000000 14 H 4.518295 2.599440 1.827568 0.000000 15 H 3.808266 3.422170 3.041716 2.225833 0.000000 16 H 4.294354 4.518274 2.656075 3.041699 1.827568 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 1.103188 -1.220055 0.177079 2 6 0 1.428316 -0.000012 -0.411966 3 6 0 1.103207 1.220044 0.177066 4 6 0 -1.103188 1.220055 0.177079 5 6 0 -1.428317 0.000012 -0.411967 6 6 0 -1.103206 -1.220043 0.177066 7 1 0 1.328025 -2.147188 -0.343884 8 1 0 1.614060 -0.000019 -1.487175 9 1 0 -1.614060 0.000019 -1.487177 10 1 0 -1.112931 -1.299720 1.260945 11 1 0 -1.328050 -2.147166 -0.343911 12 1 0 1.112902 -1.299718 1.260959 13 1 0 1.328050 2.147166 -0.343913 14 1 0 1.112931 1.299722 1.260944 15 1 0 -1.112901 1.299715 1.260959 16 1 0 -1.328025 2.147188 -0.343882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424371 3.5677664 2.2808066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21896 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53265 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17970 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.566536 -0.042806 -0.021214 -0.023334 0.107698 2 C 0.566536 4.723835 0.566535 -0.023334 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092710 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023334 0.107698 5.092709 0.566536 -0.042806 5 C -0.023334 -0.041586 -0.023333 0.566536 4.723835 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092710 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054234 0.377117 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054234 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567510 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575629 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567510 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575629 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567510 Mulliken charges: 1 1 C -0.338342 2 C -0.020158 3 C -0.338342 4 C -0.338341 5 C -0.020158 6 C -0.338342 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145584 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145584 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096889 3 C -0.048445 4 C -0.048444 5 C 0.096889 6 C -0.048445 Electronic spatial extent (au): = 605.4506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4903 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0565 YYYY= -319.0629 ZZZZ= -94.8461 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4645 XXZZ= -79.0096 YYZZ= -70.2700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251563364195D+02 E-N=-9.924600633728D+02 KE= 2.321694338450D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C6H10|AM5713|29-Jan -2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Boat_TS_QST2_Altered_Geometry_DFT||0,1|C,1 .1049148284,1.2184048934,-0.1762728832|C,1.4279148494,-0.0021460144,0. 4128923212|C,1.1012208924,-1.221691091,-0.176319424|C,-1.1051704705,-1 .2183446748,-0.1773506718|C,-1.4287145797,0.0021776329,0.4115757362|C, -1.101476254,1.221749911,-0.1772781133|H,1.3309225327,2.1451821945,0.3 448164489|H,1.6131624112,-0.002446879,1.48818686|H,-1.6149535846,0.002 4276209,1.4866996489|H,-1.1105792908,1.3014670777,-1.2611592419|H,-1.3 251495428,2.1492019497,0.3436180156|H,1.1152499242,1.298078201,-1.2601 462557|H,1.3244134142,-2.1491669545,0.34474051|H,1.1113242295,-1.30135 88351,-1.2601952913|H,-1.114505461,-1.2979648042,-1.2612369913|H,-1.33 16587185,-2.1451474781,0.3434845018||Version=EM64W-G09RevD.01|State=1- A|HF=-234.5430788|RMSD=5.267e-009|RMSF=4.262e-006|Dipole=0.0000098,0., -0.0240686|Quadrupole=-3.4203413,1.7260408,1.6943006,0.007804,-0.00235 8,0.0000047|PG=C01 [X(C6H10)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 09:02:50 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry_DFT.chk" --------------------------------- Boat_TS_QST2_Altered_Geometry_DFT --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1049148284,1.2184048934,-0.1762728832 C,0,1.4279148494,-0.0021460144,0.4128923212 C,0,1.1012208924,-1.221691091,-0.176319424 C,0,-1.1051704705,-1.2183446748,-0.1773506718 C,0,-1.4287145797,0.0021776329,0.4115757362 C,0,-1.101476254,1.221749911,-0.1772781133 H,0,1.3309225327,2.1451821945,0.3448164489 H,0,1.6131624112,-0.002446879,1.48818686 H,0,-1.6149535846,0.0024276209,1.4866996489 H,0,-1.1105792908,1.3014670777,-1.2611592419 H,0,-1.3251495428,2.1492019497,0.3436180156 H,0,1.1152499242,1.298078201,-1.2601462557 H,0,1.3244134142,-2.1491669545,0.34474051 H,0,1.1113242295,-1.3013588351,-1.2601952913 H,0,-1.114505461,-1.2979648042,-1.2612369913 H,0,-1.3316587185,-2.1451474781,0.3434845018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2064 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7358 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9289 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9377 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5124 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4312 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2502 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1504 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1504 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4944 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.929 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9378 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5123 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4312 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4944 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5125 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9376 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9289 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7358 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4312 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.25 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1505 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1505 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5123 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9378 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.929 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4312 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2046 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2246 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6657 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2365 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.025 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5457 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9759 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8956 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8971 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1278 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0007 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9744 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0008 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1293 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2038 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6651 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0257 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2254 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2359 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5451 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0009 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9742 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8972 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8954 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1294 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0009 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9761 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.001 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1276 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2046 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2245 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.025 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5458 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6657 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2366 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.2039 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0256 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6652 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2253 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5452 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.236 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104915 1.218405 -0.176273 2 6 0 1.427915 -0.002146 0.412892 3 6 0 1.101221 -1.221691 -0.176319 4 6 0 -1.105170 -1.218345 -0.177351 5 6 0 -1.428715 0.002178 0.411576 6 6 0 -1.101476 1.221750 -0.177278 7 1 0 1.330923 2.145182 0.344816 8 1 0 1.613162 -0.002447 1.488187 9 1 0 -1.614954 0.002428 1.486700 10 1 0 -1.110579 1.301467 -1.261159 11 1 0 -1.325150 2.149202 0.343618 12 1 0 1.115250 1.298078 -1.260146 13 1 0 1.324413 -2.149167 0.344741 14 1 0 1.111324 -1.301359 -1.260195 15 1 0 -1.114505 -1.297965 -1.261237 16 1 0 -1.331659 -2.145147 0.343485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440099 1.393266 0.000000 4 C 3.289715 2.871245 2.206394 0.000000 5 C 2.871246 2.856633 2.871245 1.393266 0.000000 6 C 2.206394 2.871244 3.289723 2.440097 1.393266 7 H 1.086982 2.150595 3.414701 4.185752 3.494642 8 H 2.125846 1.091135 2.125846 3.412002 3.226783 9 H 3.412003 3.226783 3.411994 2.125847 1.091135 10 H 2.468257 3.308445 3.526367 2.743013 2.141823 11 H 2.653655 3.494633 4.185753 3.414699 2.150595 12 H 1.086847 2.141822 2.743012 3.526343 3.308439 13 H 3.414700 2.150594 1.086982 2.653655 3.494634 14 H 2.743016 2.141823 1.086847 2.468257 3.308447 15 H 3.526342 3.308437 2.468260 1.086847 2.141822 16 H 4.185752 3.494641 2.653652 1.086982 2.150596 6 7 8 9 10 6 C 0.000000 7 H 2.653653 0.000000 8 H 3.411993 2.449340 0.000000 9 H 2.125848 3.817523 3.228120 0.000000 10 H 1.086847 3.041701 4.083854 3.081010 0.000000 11 H 1.086982 2.656075 3.817500 2.449339 1.827568 12 H 2.468259 1.827568 3.081009 4.083857 2.225832 13 H 4.185753 4.294354 2.449337 3.817500 4.518294 14 H 3.526368 3.808271 3.081009 4.083856 3.422215 15 H 2.743009 4.518273 4.083855 3.081010 2.599435 16 H 3.414700 5.049383 3.817523 2.449342 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.041714 0.000000 13 H 5.049372 3.808269 0.000000 14 H 4.518295 2.599440 1.827568 0.000000 15 H 3.808266 3.422170 3.041716 2.225833 0.000000 16 H 4.294354 4.518274 2.656075 3.041699 1.827568 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 1.103188 -1.220055 0.177079 2 6 0 1.428316 -0.000012 -0.411966 3 6 0 1.103207 1.220044 0.177066 4 6 0 -1.103188 1.220055 0.177079 5 6 0 -1.428317 0.000012 -0.411967 6 6 0 -1.103206 -1.220043 0.177066 7 1 0 1.328025 -2.147188 -0.343884 8 1 0 1.614060 -0.000019 -1.487175 9 1 0 -1.614060 0.000019 -1.487177 10 1 0 -1.112931 -1.299720 1.260945 11 1 0 -1.328050 -2.147166 -0.343911 12 1 0 1.112902 -1.299718 1.260959 13 1 0 1.328050 2.147166 -0.343913 14 1 0 1.112931 1.299722 1.260944 15 1 0 -1.112901 1.299715 1.260959 16 1 0 -1.328025 2.147188 -0.343882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424371 3.5677664 2.2808066 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1563364195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry_DFT.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=19629291. 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) = -234.543078825 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21896 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53265 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17970 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092708 0.566536 -0.042806 -0.021214 -0.023334 0.107698 2 C 0.566536 4.723835 0.566535 -0.023334 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092710 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023334 0.107698 5.092710 0.566536 -0.042806 5 C -0.023334 -0.041586 -0.023333 0.566536 4.723836 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092710 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054234 0.377117 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054234 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567510 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575629 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567510 Mulliken charges: 1 1 C -0.338341 2 C -0.020157 3 C -0.338342 4 C -0.338342 5 C -0.020158 6 C -0.338342 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145584 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145584 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096890 3 C -0.048445 4 C -0.048445 5 C 0.096889 6 C -0.048445 APT charges: 1 1 C 0.081409 2 C -0.122214 3 C 0.081406 4 C 0.081408 5 C -0.122215 6 C 0.081407 7 H -0.008534 8 H 0.004252 9 H 0.004253 10 H -0.013892 11 H -0.008534 12 H -0.013893 13 H -0.008534 14 H -0.013892 15 H -0.013893 16 H -0.008533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058982 2 C -0.117962 3 C 0.058980 4 C 0.058982 5 C -0.117962 6 C 0.058980 Electronic spatial extent (au): = 605.4506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4903 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0565 YYYY= -319.0629 ZZZZ= -94.8461 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4645 XXZZ= -79.0096 YYZZ= -70.2700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251563364195D+02 E-N=-9.924600632075D+02 KE= 2.321694338550D+02 Exact polarizability: 72.787 0.000 80.952 0.000 0.000 55.245 Approx polarizability: 124.872 0.000 140.135 0.000 0.000 81.679 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 --- -532.1832 -11.2464 0.0003 0.0007 0.0008 2.1810 Low frequencies --- 7.7023 133.8960 260.0221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5944479 1.2032235 0.5232336 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 -- -532.1832 133.8960 260.0221 Red. masses -- 9.1924 2.2395 6.7953 Frc consts -- 1.5339 0.0237 0.2707 IR Inten -- 0.3285 0.0000 0.2926 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.04 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.04 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.0068 382.9658 400.7530 Red. masses -- 4.4924 2.0921 2.0882 Frc consts -- 0.3042 0.1808 0.1976 IR Inten -- 0.0000 5.5571 0.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 0.21 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 4 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.04 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.04 -0.05 7 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.10 8 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.52 0.00 0.17 10 1 -0.21 -0.16 0.05 0.26 -0.01 -0.09 0.18 -0.16 -0.06 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 12 1 -0.21 0.16 -0.05 0.26 0.01 0.09 -0.18 -0.16 -0.06 13 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.10 14 1 0.21 0.16 0.05 0.26 -0.01 0.09 -0.18 0.16 -0.06 15 1 0.21 -0.16 -0.05 0.26 0.01 -0.09 0.18 0.16 -0.06 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 7 8 9 A A A Frequencies -- 403.3022 436.5636 746.9977 Red. masses -- 1.7300 1.8299 1.4155 Frc consts -- 0.1658 0.2055 0.4654 IR Inten -- 2.7568 0.0485 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.02 0.00 -0.12 0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.02 -0.04 0.28 0.01 -0.03 0.26 -0.38 0.02 -0.13 8 1 0.07 0.00 -0.11 0.26 0.00 -0.06 -0.23 0.00 -0.06 9 1 0.07 0.00 0.11 -0.26 0.00 -0.06 0.23 0.00 -0.06 10 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 -0.21 -0.08 0.01 11 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 0.38 0.02 -0.13 12 1 -0.06 0.37 0.06 -0.10 0.34 0.04 0.21 -0.08 0.01 13 1 0.02 0.04 0.28 0.01 0.03 0.26 -0.38 -0.02 -0.13 14 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 0.21 0.08 0.01 15 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 -0.21 0.08 0.01 16 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 767.7912 783.9280 833.6506 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5060 0.4000 0.4504 IR Inten -- 39.9717 2.2741 22.7127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.30 -0.07 0.20 -0.37 -0.06 -0.01 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.28 0.19 -0.03 0.32 0.06 -0.02 11 1 -0.39 0.01 0.06 -0.30 -0.07 0.20 0.37 -0.06 -0.01 12 1 0.14 -0.03 0.02 -0.28 0.19 -0.03 -0.32 0.06 -0.02 13 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 14 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 15 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 16 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 13 14 15 A A A Frequencies -- 864.2941 961.6128 981.5103 Red. masses -- 1.1931 1.0613 1.2479 Frc consts -- 0.5251 0.5782 0.7083 IR Inten -- 0.0000 0.0000 2.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.21 0.17 -0.16 0.35 0.01 0.08 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.29 0.00 -0.06 10 1 0.29 0.16 -0.05 -0.22 0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 0.17 0.21 -0.17 0.16 -0.35 0.01 0.08 12 1 0.29 -0.16 0.05 -0.22 -0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 0.17 -0.21 0.17 0.16 0.35 -0.01 0.08 14 1 -0.29 -0.16 -0.05 0.22 -0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.16 0.05 0.22 0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 -0.17 -0.21 -0.17 -0.16 -0.35 -0.01 0.08 16 17 18 A A A Frequencies -- 991.1508 1013.1845 1020.9304 Red. masses -- 1.0817 1.3831 1.2404 Frc consts -- 0.6261 0.8366 0.7618 IR Inten -- 0.0904 0.2619 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.06 -0.03 12 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.06 -0.03 14 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.06 0.03 19 20 21 A A A Frequencies -- 1037.5929 1039.9148 1079.9791 Red. masses -- 1.4054 1.4103 1.3605 Frc consts -- 0.8914 0.8986 0.9349 IR Inten -- 0.1327 42.6194 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.03 10 1 -0.25 -0.08 0.00 0.20 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.25 -0.08 0.00 0.20 -0.07 0.01 0.32 0.03 0.03 13 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.25 0.08 0.00 0.20 0.07 0.01 0.32 -0.03 0.03 15 1 -0.25 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1080.9750 1284.7948 1287.3449 Red. masses -- 1.3339 1.3791 2.1691 Frc consts -- 0.9183 1.3412 2.1180 IR Inten -- 7.0959 0.8796 0.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.05 0.43 -0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.05 -0.43 0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.05 0.43 0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.05 -0.43 -0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1294.3155 1304.3702 1447.5824 Red. masses -- 2.0119 1.2588 1.3221 Frc consts -- 1.9859 1.2618 1.6324 IR Inten -- 0.5649 0.0000 4.0079 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.02 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.02 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.02 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.3672 1543.2040 1557.0640 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8470 IR Inten -- 0.0000 0.3480 5.4735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.15 -0.33 0.02 0.15 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.15 0.33 -0.02 0.15 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.15 -0.33 0.02 -0.15 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.15 0.33 -0.02 -0.15 -0.33 31 32 33 A A A Frequencies -- 1574.8612 1638.6045 3133.6494 Red. masses -- 1.8746 3.4677 1.0846 Frc consts -- 2.7393 5.4858 6.2748 IR Inten -- 0.1990 0.0000 8.7257 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.68 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.02 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.02 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.02 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.02 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3136.9897 3147.4278 3151.5498 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1764 6.2106 IR Inten -- 33.3174 0.0000 10.5793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3156.5718 3162.3110 3225.7646 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1948 6.2430 6.8455 IR Inten -- 31.5314 5.2781 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.02 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.02 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.02 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.02 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3226.9000 3236.8966 3240.7015 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8445 6.8824 6.8952 IR Inten -- 1.1624 14.5311 48.3832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.25025 505.84624 791.27323 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17123 0.10946 Rotational constants (GHZ): 4.44244 3.56777 2.28081 1 imaginary frequencies ignored. Zero-point vibrational energy 369468.4 (Joules/Mol) 88.30507 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.65 374.11 487.75 551.00 576.59 (Kelvin) 580.26 628.12 1074.76 1104.68 1127.90 1199.44 1243.52 1383.54 1412.17 1426.04 1457.74 1468.89 1492.86 1496.20 1553.85 1555.28 1848.53 1852.20 1862.23 1876.70 2082.75 2099.70 2220.32 2240.26 2265.87 2357.58 4508.62 4513.42 4528.44 4534.37 4541.60 4549.85 4641.15 4642.78 4657.17 4662.64 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111299 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.530 77.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.508 18.568 11.549 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.837 Q Log10(Q) Ln(Q) Total Bot 0.639981D-51 -51.193833 -117.878156 Total V=0 0.342100D+14 13.534152 31.163538 Vib (Bot) 0.151689D-63 -63.819046 -146.948784 Vib (Bot) 1 0.152106D+01 0.182146 0.419406 Vib (Bot) 2 0.746973D+00 -0.126695 -0.291726 Vib (Bot) 3 0.548076D+00 -0.261159 -0.601341 Vib (Bot) 4 0.471138D+00 -0.326852 -0.752604 Vib (Bot) 5 0.444508D+00 -0.352120 -0.810786 Vib (Bot) 6 0.440872D+00 -0.355688 -0.819001 Vib (Bot) 7 0.397062D+00 -0.401141 -0.923662 Vib (V=0) 0.810848D+01 0.908939 2.092910 Vib (V=0) 1 0.210113D+01 0.322453 0.742475 Vib (V=0) 2 0.139887D+01 0.145778 0.335666 Vib (V=0) 3 0.124188D+01 0.094080 0.216627 Vib (V=0) 4 0.118700D+01 0.074451 0.171430 Vib (V=0) 5 0.116902D+01 0.067822 0.156166 Vib (V=0) 6 0.116661D+01 0.066925 0.154101 Vib (V=0) 7 0.113848D+01 0.056326 0.129695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159416 11.879994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004159 0.000001173 -0.000002460 2 6 0.000008313 0.000000063 0.000008061 3 6 0.000004054 -0.000001250 -0.000002445 4 6 -0.000004204 -0.000001284 -0.000002212 5 6 -0.000008240 -0.000000003 0.000008054 6 6 -0.000004051 0.000001395 -0.000002254 7 1 -0.000000121 -0.000006317 -0.000002997 8 1 -0.000001460 0.000000006 -0.000008766 9 1 0.000001507 -0.000000029 -0.000009194 10 1 -0.000001683 -0.000000572 0.000005852 11 1 0.000000004 -0.000006249 -0.000003084 12 1 0.000001722 -0.000000483 0.000005861 13 1 -0.000000007 0.000006265 -0.000003083 14 1 0.000001641 0.000000558 0.000005816 15 1 -0.000001733 0.000000494 0.000005814 16 1 0.000000098 0.000006234 -0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009194 RMS 0.000004261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009316 RMS 0.000003127 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 --- -0.03683 0.00226 0.00730 0.00806 0.01303 Eigenvalues --- 0.01450 0.02372 0.02475 0.02973 0.03104 Eigenvalues --- 0.03789 0.03891 0.04159 0.04859 0.05282 Eigenvalues --- 0.05338 0.05492 0.05497 0.05608 0.05877 Eigenvalues --- 0.06534 0.06993 0.07611 0.10542 0.10797 Eigenvalues --- 0.12087 0.13107 0.17797 0.34676 0.34922 Eigenvalues --- 0.35534 0.35672 0.35861 0.36062 0.36089 Eigenvalues --- 0.36130 0.36155 0.36373 0.37889 0.43300 Eigenvalues --- 0.43561 0.51518 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D41 D6 1 -0.57628 0.57628 -0.11772 0.11772 -0.11772 D34 D18 D38 D5 D33 1 0.11772 -0.11544 0.11544 -0.11544 0.11543 Angle between quadratic step and forces= 66.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00000 0.00000 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00001 0.00001 1.99722 A7 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00001 0.00001 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00000 0.00000 2.08979 A21 1.99720 0.00000 0.00000 0.00001 0.00001 1.99722 A22 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00001 0.00001 1.99722 D1 1.12058 0.00000 0.00000 0.00004 0.00004 1.12062 D2 -1.64453 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D3 3.08340 0.00000 0.00000 0.00002 0.00002 3.08342 D4 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59385 0.00000 0.00000 0.00009 0.00009 -0.59376 D6 2.92422 0.00000 0.00000 0.00001 0.00001 2.92424 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09397 0.00000 0.00000 0.00002 0.00002 -2.09396 D9 2.17984 0.00000 0.00000 0.00001 0.00001 2.17985 D10 -2.17986 0.00000 0.00000 0.00002 0.00002 -2.17985 D11 2.00936 0.00000 0.00000 0.00002 0.00002 2.00938 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09395 0.00000 0.00000 0.00001 0.00001 2.09396 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.00938 0.00000 0.00000 0.00001 0.00001 -2.00938 D16 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D17 -3.08339 0.00000 0.00000 -0.00004 -0.00004 -3.08342 D18 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D19 1.64454 0.00000 0.00000 0.00002 0.00002 1.64456 D20 -0.31828 0.00000 0.00000 0.00004 0.00004 -0.31824 D21 -2.92421 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09395 0.00000 0.00000 0.00001 0.00001 2.09396 D24 -2.17987 0.00000 0.00000 0.00002 0.00002 -2.17985 D25 2.17984 0.00000 0.00000 0.00001 0.00001 2.17985 D26 -2.00939 0.00000 0.00000 0.00001 0.00001 -2.00938 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -2.09398 0.00000 0.00000 0.00002 0.00002 -2.09396 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.00936 0.00000 0.00000 0.00002 0.00002 2.00938 D31 1.12058 0.00000 0.00000 0.00004 0.00004 1.12062 D32 -1.64453 0.00000 0.00000 -0.00004 -0.00004 -1.64456 D33 -0.59385 0.00000 0.00000 0.00008 0.00008 -0.59376 D34 2.92423 0.00000 0.00000 0.00001 0.00001 2.92424 D35 3.08340 0.00000 0.00000 0.00002 0.00002 3.08342 D36 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64454 0.00000 0.00000 0.00002 0.00002 1.64456 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31828 0.00000 0.00000 0.00004 0.00004 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.999004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7358 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9377 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4312 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2502 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1504 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1504 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.929 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9378 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5123 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4312 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5125 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9376 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7358 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4312 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.25 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5123 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9378 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.929 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2046 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2246 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2365 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.025 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5457 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9759 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8956 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8971 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1278 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0007 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9744 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0008 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1293 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2038 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6651 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0257 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2254 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2359 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5451 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0009 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9742 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8972 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8954 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1294 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0009 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9761 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1276 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2046 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2245 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.025 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5458 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6657 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2366 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2039 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0256 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6652 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2253 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5452 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 09:07:05 2016.