Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11648. 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 08-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D- A TS 631G.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- D-A TS 631G ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45609 0.69101 0.25238 C 0.38309 1.41425 -0.51248 C 0.38433 -1.41419 -0.51217 C -1.45585 -0.69192 0.2518 H -1.30073 1.24052 1.19212 H -2.00121 1.24124 -0.529 H -1.30059 -1.24225 1.19106 H -2.00041 -1.24165 -0.53033 C 1.2548 0.69925 0.28655 H 1.8426 1.22357 1.05702 C 1.25533 -0.69824 0.28681 H 1.84337 -1.22183 1.05759 H 0.27325 -2.49816 -0.37003 H 0.27125 2.49821 -0.3708 H 0.08883 1.04687 -1.50754 H 0.08996 -1.0475 -1.50744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1191 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9374 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.8754 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.1713 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.0042 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 119.9931 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2783 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 99.3343 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 101.6414 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8742 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.003 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 121.2409 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.7435 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 99.3399 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 101.6408 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8657 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.9999 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 121.2479 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.7411 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.944 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 120.0085 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.9917 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.845 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.1846 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2797 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.6457 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 121.1822 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 118.3939 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 121.1818 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.6468 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 118.3936 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -51.8831 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.3368 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 69.6149 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 70.6339 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.8199 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.8681 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -174.0816 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.4646 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -52.5836 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0484 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 103.2095 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -102.2724 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.1442 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0168 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.5349 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 102.349 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.49 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0281 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -109.963 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 59.7711 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -0.6306 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 169.1034 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 155.6542 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -34.6117 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 51.8017 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -70.7083 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 174.0058 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.2538 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 52.7438 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -62.542 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -69.7023 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 167.7877 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 52.5019 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -59.7655 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 109.971 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -169.0996 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) 0.6369 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 34.6122 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -155.6513 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0136 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -169.848 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 169.8726 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 -1.456090 0.691007 0.252383 2 6 0 0.383094 1.414255 -0.512480 3 6 0 0.384331 -1.414187 -0.512168 4 6 0 -1.455852 -0.691921 0.251796 5 1 0 -1.300733 1.240525 1.192118 6 1 0 -2.001213 1.241240 -0.529004 7 1 0 -1.300589 -1.242252 1.191065 8 1 0 -2.000406 -1.241649 -0.530330 9 6 0 1.254805 0.699250 0.286551 10 1 0 1.842603 1.223570 1.057023 11 6 0 1.255326 -0.698241 0.286810 12 1 0 1.843370 -1.221832 1.057594 13 1 0 0.273246 -2.498162 -0.370030 14 1 0 0.271246 2.498211 -0.370800 15 1 0 0.088832 1.046872 -1.507535 16 1 0 0.089963 -1.047500 -1.507444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119127 0.000000 3 C 2.898883 2.828442 0.000000 4 C 1.382927 2.898588 2.119335 0.000000 5 H 1.099640 2.402314 3.576524 2.154672 0.000000 6 H 1.100218 2.390633 3.569648 2.155035 1.858208 7 H 2.154714 3.576853 2.401982 1.099635 2.482777 8 H 2.155012 3.568643 2.391039 1.100210 3.101218 9 C 2.711122 1.381869 2.421217 3.047002 2.764743 10 H 3.436924 2.151712 3.398041 3.898371 3.146283 11 C 3.046796 2.421217 1.381874 2.711411 3.333441 12 H 3.897916 3.398013 2.151731 3.437293 3.995833 13 H 3.680869 3.916550 1.098883 2.576617 4.346895 14 H 2.576439 1.098884 3.916584 3.680684 2.548648 15 H 2.368699 1.100770 2.671121 2.916281 3.042453 16 H 2.917134 2.671350 1.100766 2.368735 3.802200 6 7 8 9 10 6 H 0.000000 7 H 3.101168 0.000000 8 H 2.482889 1.858210 0.000000 9 C 3.400078 3.334308 3.876955 0.000000 10 H 4.158210 3.997237 4.833809 1.101837 0.000000 11 C 3.877136 2.765199 3.400411 1.397491 2.152087 12 H 4.833718 3.146857 4.158907 2.152086 2.445403 13 H 4.379675 2.547800 2.602693 3.408518 4.283766 14 H 2.601745 4.347545 4.378631 2.153081 2.476398 15 H 2.315942 3.801713 3.249180 2.167736 3.111895 16 H 3.250952 3.041959 2.315618 2.761595 3.847856 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 H 2.153053 2.476372 0.000000 14 H 3.408544 4.283761 4.996374 0.000000 15 H 2.761486 3.847767 3.727626 1.852519 0.000000 16 H 2.167810 3.111952 1.852491 3.727853 2.094372 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 1.456090 0.691007 -0.252383 2 6 0 -0.383094 1.414255 0.512480 3 6 0 -0.384331 -1.414187 0.512168 4 6 0 1.455852 -0.691921 -0.251796 5 1 0 1.300733 1.240525 -1.192118 6 1 0 2.001213 1.241240 0.529004 7 1 0 1.300589 -1.242252 -1.191065 8 1 0 2.000406 -1.241649 0.530330 9 6 0 -1.254805 0.699250 -0.286551 10 1 0 -1.842603 1.223570 -1.057023 11 6 0 -1.255326 -0.698241 -0.286810 12 1 0 -1.843370 -1.221832 -1.057594 13 1 0 -0.273246 -2.498162 0.370030 14 1 0 -0.271246 2.498211 0.370800 15 1 0 -0.088832 1.046872 1.507535 16 1 0 -0.089963 -1.047500 1.507444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764278 3.8583966 2.4542169 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 228.6248309770 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= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541183492 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0105 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=19573655. 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= 1.10D-01 1.45D-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= 1.41D-02 4.19D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.71D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-07 6.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-10 1.60D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D-14 6.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 249 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 -- -10.18911 -10.18909 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80659 -0.73843 -0.71278 -0.61431 Alpha occ. eigenvalues -- -0.57356 -0.50905 -0.48554 -0.46151 -0.41832 Alpha occ. eigenvalues -- -0.40154 -0.39779 -0.36361 -0.35365 -0.33751 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21154 Alpha virt. eigenvalues -- 0.00310 0.02651 0.08947 0.10637 0.13489 Alpha virt. eigenvalues -- 0.13642 0.14418 0.14923 0.17124 0.20230 Alpha virt. eigenvalues -- 0.20237 0.23633 0.24777 0.29437 0.32704 Alpha virt. eigenvalues -- 0.36784 0.42893 0.47526 0.50831 0.51991 Alpha virt. eigenvalues -- 0.56071 0.56469 0.58042 0.61249 0.63514 Alpha virt. eigenvalues -- 0.64128 0.65380 0.68950 0.69746 0.75288 Alpha virt. eigenvalues -- 0.76193 0.81581 0.84577 0.85528 0.85816 Alpha virt. eigenvalues -- 0.86436 0.87623 0.88833 0.92998 0.94786 Alpha virt. eigenvalues -- 0.95458 0.97815 1.02250 1.07188 1.10052 Alpha virt. eigenvalues -- 1.13937 1.18512 1.26406 1.27579 1.40323 Alpha virt. eigenvalues -- 1.46967 1.50326 1.56767 1.64391 1.64833 Alpha virt. eigenvalues -- 1.73136 1.78250 1.79332 1.93904 1.94394 Alpha virt. eigenvalues -- 1.96301 1.96763 2.01134 2.05138 2.06806 Alpha virt. eigenvalues -- 2.09556 2.14005 2.20944 2.21758 2.23273 Alpha virt. eigenvalues -- 2.27595 2.29255 2.44901 2.52526 2.58069 Alpha virt. eigenvalues -- 2.60872 2.61713 2.66858 2.70983 2.87611 Alpha virt. eigenvalues -- 3.05405 4.14008 4.23684 4.27676 4.30718 Alpha virt. eigenvalues -- 4.44650 4.54437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055310 0.135087 -0.021038 0.538447 0.381347 0.373472 2 C 0.135087 5.122612 -0.035489 -0.021048 -0.015478 -0.014083 3 C -0.021038 -0.035489 5.122649 0.135038 0.001284 0.001384 4 C 0.538447 -0.021048 0.135038 5.055342 -0.034285 -0.037916 5 H 0.381347 -0.015478 0.001284 -0.034285 0.558397 -0.038587 6 H 0.373472 -0.014083 0.001384 -0.037916 -0.038587 0.574308 7 H -0.034281 0.001288 -0.015476 0.381363 -0.008098 0.004506 8 H -0.037925 0.001380 -0.014065 0.373476 0.004509 -0.008049 9 C -0.027134 0.532709 -0.044839 -0.033087 -0.004247 0.000670 10 H 0.001084 -0.059939 0.006700 0.000023 0.000785 -0.000079 11 C -0.033086 -0.044845 0.532704 -0.027115 0.000701 0.000971 12 H 0.000023 0.006699 -0.059934 0.001087 -0.000015 0.000009 13 H 0.001570 0.000518 0.361272 -0.008549 -0.000047 -0.000044 14 H -0.008552 0.361270 0.000518 0.001571 -0.001428 0.000297 15 H -0.021441 0.369177 0.005833 -0.008332 0.001796 -0.003815 16 H -0.008316 0.005828 0.369186 -0.021428 -0.000008 0.000787 7 8 9 10 11 12 1 C -0.034281 -0.037925 -0.027134 0.001084 -0.033086 0.000023 2 C 0.001288 0.001380 0.532709 -0.059939 -0.044845 0.006699 3 C -0.015476 -0.014065 -0.044839 0.006700 0.532704 -0.059934 4 C 0.381363 0.373476 -0.033087 0.000023 -0.027115 0.001087 5 H -0.008098 0.004509 -0.004247 0.000785 0.000701 -0.000015 6 H 0.004506 -0.008049 0.000670 -0.000079 0.000971 0.000009 7 H 0.558377 -0.038590 0.000701 -0.000015 -0.004258 0.000783 8 H -0.038590 0.574331 0.000971 0.000009 0.000672 -0.000079 9 C 0.000701 0.000971 4.797702 0.369460 0.589150 -0.043502 10 H -0.000015 0.000009 0.369460 0.617868 -0.043502 -0.008152 11 C -0.004258 0.000672 0.589150 -0.043502 4.797691 0.369461 12 H 0.000783 -0.000079 -0.043502 -0.008152 0.369461 0.617856 13 H -0.001430 0.000299 0.005409 -0.000154 -0.027427 -0.006836 14 H -0.000047 -0.000044 -0.027427 -0.006837 0.005410 -0.000154 15 H -0.000008 0.000791 -0.028642 0.004944 -0.013283 -0.000027 16 H 0.001793 -0.003816 -0.013278 -0.000027 -0.028641 0.004943 13 14 15 16 1 C 0.001570 -0.008552 -0.021441 -0.008316 2 C 0.000518 0.361270 0.369177 0.005828 3 C 0.361272 0.000518 0.005833 0.369186 4 C -0.008549 0.001571 -0.008332 -0.021428 5 H -0.000047 -0.001428 0.001796 -0.000008 6 H -0.000044 0.000297 -0.003815 0.000787 7 H -0.001430 -0.000047 -0.000008 0.001793 8 H 0.000299 -0.000044 0.000791 -0.003816 9 C 0.005409 -0.027427 -0.028642 -0.013278 10 H -0.000154 -0.006837 0.004944 -0.000027 11 C -0.027427 0.005410 -0.013283 -0.028641 12 H -0.006836 -0.000154 -0.000027 0.004943 13 H 0.574318 -0.000009 -0.000094 -0.040180 14 H -0.000009 0.574314 -0.040178 -0.000094 15 H -0.000094 -0.040178 0.570098 0.007050 16 H -0.040180 -0.000094 0.007050 0.570061 Mulliken charges: 1 1 C -0.294566 2 C -0.345687 3 C -0.345727 4 C -0.294587 5 H 0.153373 6 H 0.146170 7 H 0.153393 8 H 0.146131 9 C -0.074614 10 H 0.117831 11 C -0.074602 12 H 0.117838 13 H 0.141384 14 H 0.141390 15 H 0.156132 16 H 0.156141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004978 2 C -0.048165 3 C -0.048202 4 C 0.004937 9 C 0.043217 11 C 0.043236 APT charges: 1 1 C -0.855859 2 C -0.800091 3 C -0.800189 4 C -0.855860 5 H 0.385150 6 H 0.448107 7 H 0.385241 8 H 0.448013 9 C -0.506360 10 H 0.486367 11 C -0.506327 12 H 0.486351 13 H 0.511008 14 H 0.511028 15 H 0.331664 16 H 0.331758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022602 2 C 0.042601 3 C 0.042577 4 C -0.022606 9 C -0.019993 11 C -0.019976 Electronic spatial extent (au): = 581.8676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4787 Y= 0.0001 Z= 0.0509 Tot= 0.4814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1553 YY= -35.7499 ZZ= -36.9502 XY= 0.0020 XZ= 2.6906 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2035 YY= 2.2019 ZZ= 1.0016 XY= 0.0020 XZ= 2.6906 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8920 YYY= 0.0005 ZZZ= 0.4779 XYY= 1.1879 XXY= 0.0044 XXZ= -1.2451 XZZ= 0.9444 YZZ= -0.0021 YYZ= -1.5370 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5200 YYYY= -310.6971 ZZZZ= -106.8423 XXXY= 0.0104 XXXZ= 16.2804 YYYX= 0.0081 YYYZ= 0.0031 ZZZX= 3.0110 ZZZY= -0.0045 XXYY= -115.3628 XXZZ= -77.2130 YYZZ= -72.4077 XXYZ= -0.0012 YYXZ= 4.6879 ZZXY= -0.0005 N-N= 2.286248309770D+02 E-N=-9.993305101795D+02 KE= 2.321129560998D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.873 0.001 132.877 8.559 -0.003 76.638 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 0.006609211 0.036580604 -0.004351380 2 6 -0.026225835 0.006265526 -0.005139047 3 6 -0.026212357 -0.006293763 -0.005134223 4 6 0.006630234 -0.036581659 -0.004353472 5 1 -0.007766802 -0.005714303 -0.007799503 6 1 -0.001075802 -0.005218741 0.009905459 7 1 -0.007777710 0.005724572 -0.007792262 8 1 -0.001082071 0.005203232 0.009906005 9 6 0.024512010 -0.010521321 0.008701491 10 1 -0.006245436 -0.003553993 -0.004962727 11 6 0.024490954 0.010543232 0.008679632 12 1 -0.006243027 0.003546738 -0.004972181 13 1 0.004004895 0.006748300 -0.004174306 14 1 0.004013626 -0.006747651 -0.004171826 15 1 0.006178914 0.004935553 0.007826776 16 1 0.006189195 -0.004916324 0.007831564 ------------------------------------------------------------------- Cartesian Forces: Max 0.036581659 RMS 0.012076868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023432762 RMS 0.005387458 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04508 0.00172 0.00573 0.01282 0.01483 Eigenvalues --- 0.01563 0.01982 0.02481 0.03135 0.03227 Eigenvalues --- 0.03395 0.03427 0.04282 0.04777 0.05274 Eigenvalues --- 0.05390 0.05455 0.05562 0.06154 0.06259 Eigenvalues --- 0.06686 0.07262 0.07612 0.11877 0.12159 Eigenvalues --- 0.13238 0.17001 0.17311 0.32774 0.32785 Eigenvalues --- 0.32808 0.32979 0.33027 0.33093 0.33433 Eigenvalues --- 0.33475 0.33713 0.33736 0.38518 0.46625 Eigenvalues --- 0.46865 0.51950 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D38 1 0.56433 0.56420 -0.20127 0.20102 -0.17902 D24 D39 D23 R2 A15 1 0.17898 -0.16394 0.16388 -0.12287 -0.10657 RFO step: Lambda0=4.619044558D-03 Lambda=-9.24419751D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04713066 RMS(Int)= 0.00056831 Iteration 2 RMS(Cart)= 0.00052910 RMS(Int)= 0.00031098 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00457 0.00037 0.00000 0.19486 0.19500 4.19957 R2 2.61335 0.02343 0.00000 0.00698 0.00739 2.62075 R3 2.07802 -0.01062 0.00000 -0.02554 -0.02554 2.05248 R4 2.07911 -0.00911 0.00000 -0.02291 -0.02291 2.05621 R5 2.61135 0.01713 0.00000 0.00371 0.00349 2.61484 R6 2.07659 -0.00760 0.00000 -0.01864 -0.01864 2.05795 R7 2.08015 -0.01037 0.00000 -0.02770 -0.02770 2.05245 R8 4.00496 0.00037 0.00000 0.19486 0.19500 4.19996 R9 2.61136 0.01712 0.00000 0.00369 0.00348 2.61484 R10 2.07659 -0.00760 0.00000 -0.01864 -0.01864 2.05795 R11 2.08015 -0.01037 0.00000 -0.02770 -0.02770 2.05245 R12 2.07801 -0.01062 0.00000 -0.02554 -0.02554 2.05247 R13 2.07909 -0.00910 0.00000 -0.02289 -0.02289 2.05621 R14 2.08217 -0.00849 0.00000 -0.02053 -0.02053 2.06164 R15 2.64088 -0.00741 0.00000 0.01073 0.01031 2.65119 R16 2.08218 -0.00849 0.00000 -0.02053 -0.02053 2.06164 A1 1.91877 -0.00294 0.00000 -0.01090 -0.01062 1.90815 A2 1.58607 0.00390 0.00000 0.00034 0.00020 1.58627 A3 1.57379 0.00411 0.00000 0.00271 0.00262 1.57641 A4 2.09447 -0.00093 0.00000 0.00038 0.00059 2.09506 A5 2.09428 -0.00058 0.00000 0.00366 0.00338 2.09765 A6 2.01199 -0.00054 0.00000 -0.00052 -0.00052 2.01147 A7 1.73371 0.00879 0.00000 0.03036 0.02981 1.76352 A8 1.77398 -0.00023 0.00000 0.02539 0.02555 1.79952 A9 1.55115 -0.00171 0.00000 -0.04544 -0.04546 1.50568 A10 2.09445 -0.00120 0.00000 0.00141 0.00038 2.09483 A11 2.11605 -0.00160 0.00000 -0.00604 -0.00542 2.11064 A12 2.00265 -0.00011 0.00000 -0.00073 -0.00041 2.00224 A13 1.73381 0.00880 0.00000 0.03035 0.02980 1.76361 A14 1.77397 -0.00023 0.00000 0.02541 0.02556 1.79953 A15 1.55100 -0.00171 0.00000 -0.04545 -0.04547 1.50553 A16 2.09439 -0.00120 0.00000 0.00142 0.00040 2.09479 A17 2.11617 -0.00161 0.00000 -0.00610 -0.00547 2.11070 A18 2.00261 -0.00011 0.00000 -0.00069 -0.00037 2.00224 A19 1.91888 -0.00295 0.00000 -0.01097 -0.01068 1.90820 A20 2.09454 -0.00093 0.00000 0.00037 0.00059 2.09513 A21 2.09425 -0.00058 0.00000 0.00365 0.00337 2.09762 A22 1.58554 0.00392 0.00000 0.00044 0.00030 1.58584 A23 1.57402 0.00411 0.00000 0.00272 0.00263 1.57665 A24 2.01201 -0.00054 0.00000 -0.00053 -0.00052 2.01149 A25 2.08821 0.00010 0.00000 -0.01226 -0.01247 2.07574 A26 2.11503 -0.00198 0.00000 0.00960 0.00945 2.12448 A27 2.06636 0.00156 0.00000 -0.00329 -0.00361 2.06275 A28 2.11502 -0.00197 0.00000 0.00964 0.00949 2.12451 A29 2.08823 0.00009 0.00000 -0.01229 -0.01250 2.07573 A30 2.06636 0.00155 0.00000 -0.00330 -0.00362 2.06273 D1 -0.90553 0.00142 0.00000 0.02387 0.02371 -0.88183 D2 -3.06020 -0.00034 0.00000 0.00311 0.00244 -3.05776 D3 1.21501 0.00017 0.00000 0.01187 0.01157 1.22658 D4 1.23279 0.00138 0.00000 0.02172 0.02183 1.25463 D5 -0.92188 -0.00038 0.00000 0.00095 0.00057 -0.92131 D6 -2.92985 0.00013 0.00000 0.00972 0.00970 -2.92015 D7 -3.03830 0.00096 0.00000 0.02125 0.02137 -3.01693 D8 1.09021 -0.00080 0.00000 0.00049 0.00011 1.09032 D9 -0.91776 -0.00029 0.00000 0.00925 0.00923 -0.90852 D10 0.00085 0.00000 0.00000 -0.00013 -0.00012 0.00072 D11 1.80134 0.00246 0.00000 -0.00682 -0.00667 1.79468 D12 -1.78499 -0.00291 0.00000 0.00199 0.00208 -1.78291 D13 -1.80021 -0.00246 0.00000 0.00665 0.00650 -1.79370 D14 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00025 D15 2.69714 -0.00536 0.00000 0.00877 0.00870 2.70585 D16 1.78633 0.00291 0.00000 -0.00221 -0.00229 1.78403 D17 -2.69636 0.00537 0.00000 -0.00890 -0.00884 -2.70520 D18 0.00049 0.00000 0.00000 -0.00009 -0.00009 0.00040 D19 -1.91922 -0.00018 0.00000 0.02397 0.02360 -1.89562 D20 1.04320 -0.00213 0.00000 -0.01527 -0.01588 1.02732 D21 -0.01101 0.00498 0.00000 0.07567 0.07555 0.06454 D22 2.95141 0.00303 0.00000 0.03643 0.03607 2.98748 D23 2.71668 -0.00327 0.00000 0.06040 0.06043 2.77711 D24 -0.60409 -0.00522 0.00000 0.02116 0.02095 -0.58314 D25 0.90411 -0.00142 0.00000 -0.02373 -0.02357 0.88054 D26 -1.23409 -0.00138 0.00000 -0.02161 -0.02172 -1.25582 D27 3.03697 -0.00096 0.00000 -0.02113 -0.02125 3.01572 D28 3.05876 0.00035 0.00000 -0.00295 -0.00228 3.05648 D29 0.92055 0.00038 0.00000 -0.00082 -0.00044 0.92012 D30 -1.09156 0.00081 0.00000 -0.00035 0.00003 -1.09153 D31 -1.21653 -0.00016 0.00000 -0.01167 -0.01137 -1.22790 D32 2.92845 -0.00012 0.00000 -0.00954 -0.00952 2.91893 D33 0.91633 0.00030 0.00000 -0.00907 -0.00905 0.90728 D34 -1.04310 0.00213 0.00000 0.01532 0.01593 -1.02718 D35 1.91936 0.00018 0.00000 -0.02393 -0.02356 1.89579 D36 -2.95135 -0.00303 0.00000 -0.03640 -0.03604 -2.98739 D37 0.01112 -0.00498 0.00000 -0.07566 -0.07554 -0.06442 D38 0.60410 0.00522 0.00000 -0.02115 -0.02094 0.58316 D39 -2.71663 0.00327 0.00000 -0.06040 -0.06043 -2.77705 D40 0.00024 0.00000 0.00000 -0.00008 -0.00008 0.00016 D41 -2.96441 0.00206 0.00000 0.03961 0.04003 -2.92438 D42 2.96484 -0.00207 0.00000 -0.03977 -0.04018 2.92466 D43 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 Item Value Threshold Converged? Maximum Force 0.023433 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.155286 0.001800 NO RMS Displacement 0.047123 0.001200 NO Predicted change in Energy=-2.357863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527459 0.692925 0.263027 2 6 0 0.421355 1.429133 -0.510806 3 6 0 0.422572 -1.429025 -0.510514 4 6 0 -1.527211 -0.693915 0.262514 5 1 0 -1.382907 1.236297 1.192286 6 1 0 -2.051307 1.240234 -0.517993 7 1 0 -1.382704 -1.237985 1.191366 8 1 0 -2.050561 -1.240802 -0.519136 9 6 0 1.306483 0.701992 0.265393 10 1 0 1.875676 1.217639 1.040217 11 6 0 1.307011 -0.700956 0.265595 12 1 0 1.876503 -1.215935 1.040645 13 1 0 0.347369 -2.508059 -0.384034 14 1 0 0.345363 2.508161 -0.384740 15 1 0 0.095346 1.060914 -1.479192 16 1 0 0.096405 -1.061430 -1.479083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222318 0.000000 3 C 2.983900 2.858158 0.000000 4 C 1.386840 2.983666 2.222524 0.000000 5 H 1.086127 2.488588 3.641871 2.147328 0.000000 6 H 1.088097 2.479878 3.639379 2.150535 1.836255 7 H 2.147366 3.642188 2.488356 1.086122 2.474282 8 H 2.150515 3.638543 2.480301 1.088098 3.083950 9 C 2.833958 1.383716 2.434043 3.158858 2.894379 10 H 3.529969 2.136692 3.394277 3.979761 3.262182 11 C 3.158660 2.434021 1.383714 2.834232 3.442000 12 H 3.979371 3.394236 2.136684 3.530334 4.081689 13 H 3.765630 3.939927 1.089021 2.687600 4.415749 14 H 2.687405 1.089022 3.939951 3.765469 2.662999 15 H 2.409199 1.086111 2.691693 2.957305 3.058233 16 H 2.957980 2.691850 1.086111 2.409223 3.821535 6 7 8 9 10 6 H 0.000000 7 H 3.083911 0.000000 8 H 2.481037 1.836262 0.000000 9 C 3.489721 3.442770 3.957232 0.000000 10 H 4.224894 4.082888 4.887827 1.090974 0.000000 11 C 3.957339 2.894827 3.490062 1.402948 2.145793 12 H 4.887721 3.262765 4.225561 2.145783 2.433575 13 H 4.452111 2.662354 2.715559 3.412636 4.271422 14 H 2.714668 4.416326 4.451206 2.146781 2.457195 15 H 2.358851 3.821184 3.290065 2.153892 3.088941 16 H 3.291507 3.057816 2.358631 2.759917 3.834949 11 12 13 14 15 11 C 0.000000 12 H 1.090976 0.000000 13 H 2.146755 2.457142 0.000000 14 H 3.412642 4.271417 5.016220 0.000000 15 H 2.759818 3.834858 3.741718 1.831626 0.000000 16 H 2.153929 3.088956 1.831625 3.741864 2.122344 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 1.536129 0.693249 -0.235666 2 6 0 -0.427262 1.429048 0.500808 3 6 0 -0.427867 -1.429110 0.500524 4 6 0 1.536164 -0.693590 -0.235143 5 1 0 1.409230 1.236584 -1.167522 6 1 0 2.044853 1.240674 0.555208 7 1 0 1.409535 -1.237698 -1.166580 8 1 0 2.044611 -1.240362 0.556362 9 6 0 -1.297254 0.701715 -0.292142 10 1 0 -1.851658 1.217236 -1.077699 11 6 0 -1.297480 -0.701233 -0.292339 12 1 0 -1.851960 -1.216339 -1.078116 13 1 0 -0.350033 -2.508129 0.375514 14 1 0 -0.349105 2.508091 0.376204 15 1 0 -0.119724 1.060905 1.475246 16 1 0 -0.120331 -1.061439 1.475139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3490074 3.5906218 2.3234400 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 225.5950926911 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= 2.22D-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\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000005 0.008410 -0.000106 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543585033 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.002967849 0.007814291 -0.001849246 2 6 -0.007204961 0.001206040 0.001251452 3 6 -0.007202377 -0.001212280 0.001251592 4 6 0.002973022 -0.007814656 -0.001844838 5 1 -0.002374929 -0.000967106 -0.000886715 6 1 -0.001353556 -0.001089189 0.001981937 7 1 -0.002377633 0.000970650 -0.000884035 8 1 -0.001354788 0.001084116 0.001983944 9 6 0.006573730 -0.002585077 0.000735642 10 1 -0.001371800 -0.000598524 -0.000514625 11 6 0.006568216 0.002588592 0.000730520 12 1 -0.001369664 0.000596760 -0.000517450 13 1 0.001370990 0.000946414 -0.001448135 14 1 0.001373915 -0.000946177 -0.001445978 15 1 0.001389120 0.000888965 0.000727082 16 1 0.001392865 -0.000882820 0.000728852 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814656 RMS 0.002912403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005337427 RMS 0.001273919 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04223 0.00172 0.00573 0.01292 0.01482 Eigenvalues --- 0.01627 0.01982 0.02480 0.03123 0.03226 Eigenvalues --- 0.03362 0.03425 0.04190 0.04775 0.05274 Eigenvalues --- 0.05389 0.05443 0.05562 0.06153 0.06207 Eigenvalues --- 0.06568 0.07246 0.07611 0.11871 0.12141 Eigenvalues --- 0.13230 0.16855 0.17308 0.32779 0.32785 Eigenvalues --- 0.32833 0.32979 0.33027 0.33099 0.33433 Eigenvalues --- 0.33517 0.33736 0.33765 0.38354 0.46593 Eigenvalues --- 0.46857 0.51907 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D38 1 0.57134 0.57124 -0.19793 0.19771 -0.17580 D24 D39 D23 R2 A15 1 0.17576 -0.15368 0.15363 -0.11941 -0.11145 RFO step: Lambda0=4.126696275D-04 Lambda=-9.36186428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02331649 RMS(Int)= 0.00016559 Iteration 2 RMS(Cart)= 0.00015033 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19957 0.00026 0.00000 0.08299 0.08301 4.28258 R2 2.62075 0.00534 0.00000 -0.00155 -0.00148 2.61927 R3 2.05248 -0.00156 0.00000 -0.00364 -0.00364 2.04884 R4 2.05621 -0.00132 0.00000 -0.00347 -0.00347 2.05273 R5 2.61484 0.00427 0.00000 -0.00169 -0.00173 2.61311 R6 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05460 R7 2.05245 -0.00137 0.00000 -0.00396 -0.00396 2.04850 R8 4.19996 0.00027 0.00000 0.08271 0.08274 4.28270 R9 2.61484 0.00427 0.00000 -0.00167 -0.00171 2.61313 R10 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05460 R11 2.05245 -0.00137 0.00000 -0.00395 -0.00395 2.04850 R12 2.05247 -0.00156 0.00000 -0.00363 -0.00363 2.04884 R13 2.05621 -0.00132 0.00000 -0.00347 -0.00347 2.05274 R14 2.06164 -0.00136 0.00000 -0.00356 -0.00356 2.05808 R15 2.65119 -0.00161 0.00000 0.00711 0.00703 2.65822 R16 2.06164 -0.00136 0.00000 -0.00356 -0.00356 2.05808 A1 1.90815 -0.00071 0.00000 -0.00330 -0.00328 1.90487 A2 1.58627 0.00122 0.00000 0.00513 0.00512 1.59139 A3 1.57641 0.00133 0.00000 0.00624 0.00623 1.58264 A4 2.09506 -0.00030 0.00000 0.00074 0.00080 2.09586 A5 2.09765 -0.00036 0.00000 -0.00289 -0.00295 2.09470 A6 2.01147 -0.00007 0.00000 -0.00111 -0.00114 2.01033 A7 1.76352 0.00272 0.00000 0.01592 0.01575 1.77927 A8 1.79952 0.00024 0.00000 0.02075 0.02074 1.82026 A9 1.50568 -0.00068 0.00000 -0.02236 -0.02233 1.48335 A10 2.09483 -0.00049 0.00000 -0.00023 -0.00066 2.09417 A11 2.11064 -0.00046 0.00000 -0.00384 -0.00370 2.10693 A12 2.00224 -0.00006 0.00000 -0.00276 -0.00263 1.99961 A13 1.76361 0.00272 0.00000 0.01588 0.01571 1.77932 A14 1.79953 0.00024 0.00000 0.02077 0.02076 1.82029 A15 1.50553 -0.00068 0.00000 -0.02227 -0.02224 1.48328 A16 2.09479 -0.00049 0.00000 -0.00022 -0.00065 2.09414 A17 2.11070 -0.00046 0.00000 -0.00389 -0.00374 2.10696 A18 2.00224 -0.00006 0.00000 -0.00276 -0.00263 1.99961 A19 1.90820 -0.00072 0.00000 -0.00333 -0.00331 1.90490 A20 2.09513 -0.00031 0.00000 0.00069 0.00076 2.09589 A21 2.09762 -0.00035 0.00000 -0.00288 -0.00295 2.09467 A22 1.58584 0.00123 0.00000 0.00535 0.00534 1.59118 A23 1.57665 0.00133 0.00000 0.00618 0.00617 1.58282 A24 2.01149 -0.00007 0.00000 -0.00113 -0.00116 2.01033 A25 2.07574 0.00013 0.00000 -0.00493 -0.00505 2.07069 A26 2.12448 -0.00068 0.00000 0.00488 0.00485 2.12933 A27 2.06275 0.00040 0.00000 -0.00466 -0.00480 2.05795 A28 2.12451 -0.00068 0.00000 0.00487 0.00485 2.12936 A29 2.07573 0.00013 0.00000 -0.00493 -0.00505 2.07068 A30 2.06273 0.00040 0.00000 -0.00465 -0.00480 2.05794 D1 -0.88183 0.00048 0.00000 0.01416 0.01417 -0.86766 D2 -3.05776 -0.00021 0.00000 -0.00051 -0.00075 -3.05851 D3 1.22658 -0.00001 0.00000 0.00667 0.00662 1.23320 D4 1.25463 0.00049 0.00000 0.01635 0.01642 1.27105 D5 -0.92131 -0.00020 0.00000 0.00169 0.00151 -0.91980 D6 -2.92015 0.00001 0.00000 0.00886 0.00887 -2.91128 D7 -3.01693 0.00047 0.00000 0.01543 0.01552 -3.00140 D8 1.09032 -0.00022 0.00000 0.00077 0.00061 1.09093 D9 -0.90852 -0.00002 0.00000 0.00794 0.00797 -0.90055 D10 0.00072 0.00000 0.00000 -0.00043 -0.00043 0.00029 D11 1.79468 0.00090 0.00000 0.00439 0.00442 1.79910 D12 -1.78291 -0.00102 0.00000 -0.00455 -0.00452 -1.78744 D13 -1.79370 -0.00091 0.00000 -0.00502 -0.00504 -1.79874 D14 0.00025 0.00000 0.00000 -0.00019 -0.00019 0.00006 D15 2.70585 -0.00193 0.00000 -0.00913 -0.00914 2.69671 D16 1.78403 0.00102 0.00000 0.00378 0.00375 1.78779 D17 -2.70520 0.00193 0.00000 0.00860 0.00860 -2.69659 D18 0.00040 0.00000 0.00000 -0.00034 -0.00034 0.00006 D19 -1.89562 -0.00018 0.00000 0.01380 0.01373 -1.88188 D20 1.02732 -0.00093 0.00000 -0.01194 -0.01208 1.01524 D21 0.06454 0.00182 0.00000 0.05063 0.05059 0.11513 D22 2.98748 0.00106 0.00000 0.02488 0.02477 3.01226 D23 2.77711 -0.00093 0.00000 0.03150 0.03152 2.80864 D24 -0.58314 -0.00168 0.00000 0.00576 0.00571 -0.57742 D25 0.88054 -0.00047 0.00000 -0.01342 -0.01343 0.86711 D26 -1.25582 -0.00049 0.00000 -0.01565 -0.01572 -1.27154 D27 3.01572 -0.00046 0.00000 -0.01472 -0.01481 3.00091 D28 3.05648 0.00022 0.00000 0.00125 0.00149 3.05796 D29 0.92012 0.00020 0.00000 -0.00098 -0.00080 0.91932 D30 -1.09153 0.00023 0.00000 -0.00005 0.00011 -1.09142 D31 -1.22790 0.00001 0.00000 -0.00591 -0.00585 -1.23375 D32 2.91893 0.00000 0.00000 -0.00814 -0.00814 2.91078 D33 0.90728 0.00002 0.00000 -0.00720 -0.00723 0.90005 D34 -1.02718 0.00093 0.00000 0.01188 0.01202 -1.01516 D35 1.89579 0.00018 0.00000 -0.01389 -0.01382 1.88197 D36 -2.98739 -0.00106 0.00000 -0.02494 -0.02483 -3.01222 D37 -0.06442 -0.00181 0.00000 -0.05071 -0.05067 -0.11509 D38 0.58316 0.00168 0.00000 -0.00575 -0.00570 0.57746 D39 -2.77705 0.00093 0.00000 -0.03152 -0.03154 -2.80860 D40 0.00016 0.00000 0.00000 -0.00012 -0.00012 0.00004 D41 -2.92438 0.00078 0.00000 0.02552 0.02558 -2.89880 D42 2.92466 -0.00078 0.00000 -0.02573 -0.02579 2.89887 D43 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.079157 0.001800 NO RMS Displacement 0.023280 0.001200 NO Predicted change in Energy=-2.691352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557365 0.692490 0.267198 2 6 0 0.438347 1.436264 -0.507273 3 6 0 0.439422 -1.436048 -0.507141 4 6 0 -1.556974 -0.693566 0.266986 5 1 0 -1.424795 1.235864 1.195993 6 1 0 -2.078378 1.235877 -0.515896 7 1 0 -1.424154 -1.237172 1.195608 8 1 0 -2.077644 -1.236982 -0.516318 9 6 0 1.331384 0.703824 0.253092 10 1 0 1.892409 1.213888 1.034888 11 6 0 1.331891 -0.702844 0.253167 12 1 0 1.893261 -1.212406 1.035042 13 1 0 0.387005 -2.515963 -0.392472 14 1 0 0.385132 2.516159 -0.392784 15 1 0 0.095773 1.067369 -1.467300 16 1 0 0.096618 -1.067567 -1.467246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266246 0.000000 3 C 3.019508 2.872313 0.000000 4 C 1.386056 3.019430 2.266307 0.000000 5 H 1.084200 2.532306 3.676287 2.145513 0.000000 6 H 1.086260 2.524705 3.671318 2.146513 1.832412 7 H 2.145527 3.676408 2.532157 1.084199 2.473036 8 H 2.146497 3.671041 2.524942 1.086262 3.077855 9 C 2.888805 1.382801 2.439796 3.208661 2.961191 10 H 3.572414 2.131198 3.392814 4.015756 3.321186 11 C 3.208575 2.439769 1.382808 2.888913 3.499547 12 H 4.015599 3.392782 2.131196 3.572566 4.126673 13 H 3.809188 3.954228 1.087250 2.745008 4.458929 14 H 2.744930 1.087250 3.954235 3.809122 2.727491 15 H 2.425259 1.084017 2.703164 2.973249 3.071424 16 H 2.973509 2.703238 1.084018 2.425243 3.835796 6 7 8 9 10 6 H 0.000000 7 H 3.077860 0.000000 8 H 2.472860 1.832414 0.000000 9 C 3.535661 3.499828 3.997524 0.000000 10 H 4.262928 4.127120 4.916740 1.089091 0.000000 11 C 3.997503 2.961332 3.535865 1.406669 2.144559 12 H 4.916647 3.321392 4.263263 2.144550 2.426295 13 H 4.491064 2.727197 2.779501 3.416963 4.267949 14 H 2.779057 4.459149 4.490724 2.144087 2.450723 15 H 2.379180 3.835644 3.307286 2.149104 3.083880 16 H 3.307798 3.071207 2.379156 2.760804 3.832829 11 12 13 14 15 11 C 0.000000 12 H 1.089091 0.000000 13 H 2.144075 2.450687 0.000000 14 H 3.416956 4.267944 5.032123 0.000000 15 H 2.760733 3.832761 3.752378 1.826830 0.000000 16 H 2.149126 3.083886 1.826833 3.752439 2.134935 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 1.570411 0.693012 -0.228400 2 6 0 -0.445455 1.436128 0.492663 3 6 0 -0.445573 -1.436185 0.492542 4 6 0 1.570475 -0.693044 -0.228179 5 1 0 1.462432 1.236337 -1.160402 6 1 0 2.070215 1.236576 0.568278 7 1 0 1.462601 -1.236699 -1.160000 8 1 0 2.070290 -1.236283 0.568715 9 6 0 -1.317693 0.703388 -0.291194 10 1 0 -1.857877 1.213262 -1.087654 11 6 0 -1.317731 -0.703281 -0.291263 12 1 0 -1.857921 -1.213033 -1.087797 13 1 0 -0.389765 -2.516083 0.379324 14 1 0 -0.389569 2.516040 0.379617 15 1 0 -0.128435 1.067351 1.461474 16 1 0 -0.128571 -1.067584 1.461427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383853 3.4790365 2.2668001 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 224.2388921214 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= 2.28D-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\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000007 0.003102 -0.000061 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880940 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 0.000302141 0.000614263 -0.000296788 2 6 -0.000667587 0.000112766 0.000294160 3 6 -0.000662060 -0.000108179 0.000294823 4 6 0.000301338 -0.000614536 -0.000291682 5 1 -0.000311044 -0.000074395 0.000026355 6 1 -0.000278266 -0.000060141 0.000136442 7 1 -0.000315131 0.000076911 0.000027801 8 1 -0.000273406 0.000057657 0.000135471 9 6 0.000617281 -0.000333397 0.000249647 10 1 0.000157858 0.000013051 -0.000111346 11 6 0.000613921 0.000328323 0.000247805 12 1 0.000158468 -0.000013611 -0.000111625 13 1 0.000056007 -0.000050457 -0.000208248 14 1 0.000057547 0.000050565 -0.000207148 15 1 0.000120677 0.000097263 -0.000093300 16 1 0.000122256 -0.000096083 -0.000092368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667587 RMS 0.000286367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699197 RMS 0.000185065 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.03934 0.00172 0.00573 0.01301 0.01482 Eigenvalues --- 0.01809 0.01982 0.02479 0.03079 0.03224 Eigenvalues --- 0.03287 0.03423 0.04061 0.04771 0.05274 Eigenvalues --- 0.05388 0.05416 0.05563 0.06090 0.06152 Eigenvalues --- 0.06480 0.07234 0.07609 0.11861 0.12120 Eigenvalues --- 0.13216 0.16689 0.17303 0.32778 0.32785 Eigenvalues --- 0.32833 0.32979 0.33027 0.33099 0.33433 Eigenvalues --- 0.33510 0.33736 0.33756 0.38204 0.46544 Eigenvalues --- 0.46847 0.51868 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D38 1 0.57580 0.57572 0.19674 -0.19659 -0.17266 D24 D39 D23 R2 A15 1 0.17260 -0.13826 0.13822 -0.11654 -0.11550 RFO step: Lambda0=3.006916602D-06 Lambda=-2.90918350D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519811 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28258 0.00022 0.00000 0.01045 0.01045 4.29304 R2 2.61927 0.00051 0.00000 -0.00009 -0.00009 2.61918 R3 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R4 2.05273 0.00001 0.00000 0.00004 0.00004 2.05278 R5 2.61311 0.00070 0.00000 0.00041 0.00040 2.61352 R6 2.05460 0.00003 0.00000 0.00010 0.00010 2.05471 R7 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R8 4.28270 0.00022 0.00000 0.01028 0.01028 4.29297 R9 2.61313 0.00069 0.00000 0.00040 0.00040 2.61353 R10 2.05460 0.00003 0.00000 0.00010 0.00010 2.05471 R11 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R12 2.04884 -0.00005 0.00000 -0.00002 -0.00002 2.04881 R13 2.05274 0.00000 0.00000 0.00004 0.00004 2.05278 R14 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R15 2.65822 -0.00009 0.00000 0.00090 0.00090 2.65912 R16 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 A1 1.90487 -0.00009 0.00000 -0.00031 -0.00032 1.90456 A2 1.59139 0.00018 0.00000 0.00183 0.00183 1.59323 A3 1.58264 0.00018 0.00000 0.00176 0.00176 1.58440 A4 2.09586 -0.00004 0.00000 -0.00032 -0.00032 2.09555 A5 2.09470 -0.00006 0.00000 -0.00074 -0.00074 2.09396 A6 2.01033 0.00000 0.00000 -0.00031 -0.00032 2.01001 A7 1.77927 0.00052 0.00000 0.00433 0.00432 1.78359 A8 1.82026 -0.00001 0.00000 0.00323 0.00323 1.82349 A9 1.48335 -0.00023 0.00000 -0.00454 -0.00454 1.47881 A10 2.09417 -0.00006 0.00000 0.00049 0.00048 2.09464 A11 2.10693 -0.00004 0.00000 -0.00084 -0.00083 2.10610 A12 1.99961 -0.00003 0.00000 -0.00128 -0.00127 1.99834 A13 1.77932 0.00052 0.00000 0.00429 0.00428 1.78360 A14 1.82029 -0.00001 0.00000 0.00322 0.00322 1.82351 A15 1.48328 -0.00023 0.00000 -0.00447 -0.00446 1.47882 A16 2.09414 -0.00006 0.00000 0.00052 0.00050 2.09464 A17 2.10696 -0.00004 0.00000 -0.00087 -0.00086 2.10610 A18 1.99961 -0.00003 0.00000 -0.00128 -0.00128 1.99833 A19 1.90490 -0.00009 0.00000 -0.00033 -0.00033 1.90457 A20 2.09589 -0.00004 0.00000 -0.00035 -0.00035 2.09554 A21 2.09467 -0.00006 0.00000 -0.00071 -0.00072 2.09395 A22 1.59118 0.00018 0.00000 0.00201 0.00201 1.59320 A23 1.58282 0.00018 0.00000 0.00163 0.00163 1.58446 A24 2.01033 0.00000 0.00000 -0.00032 -0.00032 2.01001 A25 2.07069 0.00012 0.00000 0.00039 0.00039 2.07108 A26 2.12933 -0.00017 0.00000 0.00064 0.00064 2.12997 A27 2.05795 0.00005 0.00000 -0.00024 -0.00024 2.05771 A28 2.12936 -0.00017 0.00000 0.00061 0.00061 2.12997 A29 2.07068 0.00012 0.00000 0.00040 0.00040 2.07108 A30 2.05794 0.00005 0.00000 -0.00023 -0.00023 2.05770 D1 -0.86766 0.00007 0.00000 0.00360 0.00360 -0.86406 D2 -3.05851 -0.00009 0.00000 -0.00040 -0.00040 -3.05891 D3 1.23320 0.00000 0.00000 0.00195 0.00195 1.23515 D4 1.27105 0.00008 0.00000 0.00395 0.00396 1.27501 D5 -0.91980 -0.00009 0.00000 -0.00004 -0.00005 -0.91985 D6 -2.91128 0.00000 0.00000 0.00231 0.00231 -2.90898 D7 -3.00140 0.00009 0.00000 0.00373 0.00374 -2.99767 D8 1.09093 -0.00008 0.00000 -0.00026 -0.00027 1.09066 D9 -0.90055 0.00001 0.00000 0.00209 0.00209 -0.89846 D10 0.00029 0.00000 0.00000 -0.00032 -0.00032 -0.00002 D11 1.79910 0.00014 0.00000 0.00182 0.00182 1.80092 D12 -1.78744 -0.00013 0.00000 -0.00180 -0.00179 -1.78923 D13 -1.79874 -0.00014 0.00000 -0.00225 -0.00225 -1.80100 D14 0.00006 0.00000 0.00000 -0.00012 -0.00011 -0.00006 D15 2.69671 -0.00027 0.00000 -0.00373 -0.00373 2.69298 D16 1.78779 0.00013 0.00000 0.00132 0.00132 1.78911 D17 -2.69659 0.00027 0.00000 0.00346 0.00346 -2.69314 D18 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D19 -1.88188 -0.00021 0.00000 -0.00748 -0.00748 -1.88936 D20 1.01524 -0.00022 0.00000 -0.00375 -0.00375 1.01149 D21 0.11513 0.00013 0.00000 -0.00001 -0.00001 0.11512 D22 3.01226 0.00012 0.00000 0.00372 0.00372 3.01597 D23 2.80864 -0.00024 0.00000 -0.00450 -0.00450 2.80414 D24 -0.57742 -0.00025 0.00000 -0.00077 -0.00077 -0.57819 D25 0.86711 -0.00007 0.00000 -0.00302 -0.00302 0.86409 D26 -1.27154 -0.00008 0.00000 -0.00341 -0.00341 -1.27495 D27 3.00091 -0.00009 0.00000 -0.00318 -0.00319 2.99772 D28 3.05796 0.00009 0.00000 0.00098 0.00099 3.05895 D29 0.91932 0.00009 0.00000 0.00059 0.00059 0.91991 D30 -1.09142 0.00008 0.00000 0.00081 0.00082 -1.09060 D31 -1.23375 0.00000 0.00000 -0.00136 -0.00136 -1.23511 D32 2.91078 0.00000 0.00000 -0.00175 -0.00175 2.90903 D33 0.90005 -0.00001 0.00000 -0.00153 -0.00153 0.89852 D34 -1.01516 0.00022 0.00000 0.00366 0.00367 -1.01149 D35 1.88197 0.00021 0.00000 0.00737 0.00738 1.88935 D36 -3.01222 -0.00012 0.00000 -0.00377 -0.00377 -3.01599 D37 -0.11509 -0.00013 0.00000 -0.00006 -0.00006 -0.11515 D38 0.57746 0.00025 0.00000 0.00074 0.00074 0.57820 D39 -2.80860 0.00024 0.00000 0.00445 0.00445 -2.80414 D40 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D41 -2.89880 0.00000 0.00000 -0.00382 -0.00382 -2.90261 D42 2.89887 0.00000 0.00000 0.00374 0.00373 2.90260 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018948 0.001800 NO RMS Displacement 0.005196 0.001200 NO Predicted change in Energy=-1.305358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562827 0.692445 0.266300 2 6 0 0.440205 1.437385 -0.504349 3 6 0 0.441185 -1.437096 -0.504341 4 6 0 -1.562328 -0.693564 0.266320 5 1 0 -1.434822 1.235677 1.195801 6 1 0 -2.083080 1.234977 -0.517922 7 1 0 -1.433879 -1.236672 1.195833 8 1 0 -2.082270 -1.236488 -0.517838 9 6 0 1.335533 0.704029 0.252821 10 1 0 1.902185 1.213813 1.030746 11 6 0 1.336020 -0.703114 0.252818 12 1 0 1.903025 -1.212505 1.030743 13 1 0 0.391705 -2.517451 -0.392031 14 1 0 0.389959 2.517704 -0.392030 15 1 0 0.095301 1.068687 -1.463666 16 1 0 0.096020 -1.068640 -1.463659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271777 0.000000 3 C 3.024053 2.874481 0.000000 4 C 1.386009 3.024072 2.271745 0.000000 5 H 1.084185 2.539078 3.681522 2.145266 0.000000 6 H 1.086282 2.531426 3.675877 2.146040 1.832235 7 H 2.145262 3.681492 2.539021 1.084186 2.472349 8 H 2.146038 3.675957 2.531453 1.086283 3.076906 9 C 2.898414 1.383014 2.440813 3.217304 2.974344 10 H 3.586434 2.131639 3.393867 4.028062 3.341158 11 C 3.217309 2.440804 1.383021 2.898394 3.510796 12 H 4.028068 3.393857 2.131642 3.586406 4.142712 13 H 3.815367 3.956728 1.087303 2.752859 4.465801 14 H 2.752879 1.087303 3.956725 3.815375 2.737631 15 H 2.425640 1.084060 2.705345 2.974242 3.072772 16 H 2.974214 2.705347 1.084061 2.425618 3.837457 6 7 8 9 10 6 H 0.000000 7 H 3.076924 0.000000 8 H 2.471465 1.832233 0.000000 9 C 3.544413 3.510731 4.005109 0.000000 10 H 4.275647 4.142638 4.927268 1.089101 0.000000 11 C 4.005057 2.974273 3.544447 1.407144 2.144837 12 H 4.927227 3.341073 4.275658 2.144834 2.426319 13 H 4.496790 2.737602 2.788771 3.418271 4.269447 14 H 2.788756 4.465762 4.496855 2.144611 2.451785 15 H 2.380636 3.837448 3.309115 2.148832 3.083502 16 H 3.309009 3.072738 2.380692 2.761350 3.833260 11 12 13 14 15 11 C 0.000000 12 H 1.089101 0.000000 13 H 2.144616 2.451786 0.000000 14 H 3.418264 4.269439 5.035155 0.000000 15 H 2.761337 3.833247 3.754550 1.826164 0.000000 16 H 2.148837 3.083505 1.826162 3.754550 2.137327 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 1.575860 0.693040 -0.227421 2 6 0 -0.447049 1.437233 0.490205 3 6 0 -0.446952 -1.437248 0.490213 4 6 0 1.575881 -0.692968 -0.227434 5 1 0 1.472172 1.236221 -1.159977 6 1 0 2.075079 1.235771 0.570222 7 1 0 1.472157 -1.236128 -1.159999 8 1 0 2.075198 -1.235694 0.570151 9 6 0 -1.321853 0.703538 -0.290267 10 1 0 -1.868015 1.213106 -1.082851 11 6 0 -1.321813 -0.703605 -0.290257 12 1 0 -1.867946 -1.213212 -1.082835 13 1 0 -0.394126 -2.517585 0.379260 14 1 0 -0.394268 2.517570 0.379234 15 1 0 -0.127388 1.068669 1.458278 16 1 0 -0.127305 -1.068659 1.458282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390872 3.4607892 2.2568844 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 224.0070590993 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= 2.29D-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\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000048 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543895988 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0103 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 0.000003895 0.000037379 -0.000058680 2 6 -0.000052936 -0.000017004 0.000038494 3 6 -0.000049289 0.000020979 0.000038476 4 6 0.000003004 -0.000037470 -0.000055350 5 1 -0.000027421 -0.000012843 0.000006229 6 1 -0.000024714 0.000006827 0.000016849 7 1 -0.000031346 0.000013768 0.000007032 8 1 -0.000020247 -0.000007571 0.000014685 9 6 0.000083436 -0.000053120 0.000035062 10 1 0.000028392 0.000013101 -0.000033478 11 6 0.000080980 0.000049508 0.000033895 12 1 0.000028697 -0.000013471 -0.000033563 13 1 -0.000018872 -0.000002642 -0.000015743 14 1 -0.000018514 0.000002849 -0.000016409 15 1 0.000007136 0.000009799 0.000011181 16 1 0.000007799 -0.000010089 0.000011321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083436 RMS 0.000032032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128671 RMS 0.000031622 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.03894 0.00173 0.00573 0.01303 0.01482 Eigenvalues --- 0.01768 0.01982 0.02479 0.03075 0.03223 Eigenvalues --- 0.03259 0.03423 0.04022 0.04771 0.05274 Eigenvalues --- 0.05323 0.05387 0.05543 0.05912 0.06152 Eigenvalues --- 0.06458 0.07246 0.07608 0.11863 0.12096 Eigenvalues --- 0.13217 0.16273 0.17302 0.32773 0.32785 Eigenvalues --- 0.32832 0.32979 0.33027 0.33099 0.33433 Eigenvalues --- 0.33511 0.33736 0.33753 0.38094 0.46495 Eigenvalues --- 0.46845 0.51873 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D38 1 -0.57255 -0.57194 -0.20222 0.20097 0.17204 D24 D23 D39 A15 R2 1 -0.17203 -0.14080 0.14072 0.11639 0.11625 RFO step: Lambda0=1.650114282D-08 Lambda=-1.04138116D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106666 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29304 0.00003 0.00000 0.00095 0.00095 4.29399 R2 2.61918 0.00003 0.00000 -0.00004 -0.00004 2.61914 R3 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R4 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R5 2.61352 0.00007 0.00000 0.00008 0.00008 2.61360 R6 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R7 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R8 4.29297 0.00003 0.00000 0.00102 0.00102 4.29400 R9 2.61353 0.00007 0.00000 0.00007 0.00007 2.61360 R10 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R11 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R12 2.04881 -0.00001 0.00000 0.00001 0.00001 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R15 2.65912 -0.00004 0.00000 0.00005 0.00005 2.65917 R16 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 A1 1.90456 -0.00003 0.00000 -0.00008 -0.00008 1.90447 A2 1.59323 0.00003 0.00000 0.00034 0.00034 1.59357 A3 1.58440 0.00002 0.00000 0.00012 0.00012 1.58452 A4 2.09555 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A5 2.09396 0.00000 0.00000 0.00014 0.00014 2.09410 A6 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A7 1.78359 0.00013 0.00000 0.00124 0.00124 1.78483 A8 1.82349 -0.00003 0.00000 0.00009 0.00009 1.82358 A9 1.47881 -0.00007 0.00000 -0.00106 -0.00106 1.47775 A10 2.09464 -0.00002 0.00000 0.00016 0.00016 2.09480 A11 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A12 1.99834 0.00000 0.00000 -0.00020 -0.00020 1.99814 A13 1.78360 0.00013 0.00000 0.00123 0.00122 1.78482 A14 1.82351 -0.00003 0.00000 0.00007 0.00007 1.82358 A15 1.47882 -0.00007 0.00000 -0.00107 -0.00107 1.47775 A16 2.09464 -0.00002 0.00000 0.00017 0.00017 2.09481 A17 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A18 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A19 1.90457 -0.00003 0.00000 -0.00010 -0.00010 1.90447 A20 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A21 2.09395 0.00000 0.00000 0.00015 0.00015 2.09410 A22 1.59320 0.00003 0.00000 0.00038 0.00038 1.59358 A23 1.58446 0.00002 0.00000 0.00004 0.00004 1.58450 A24 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A25 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 A26 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A27 2.05771 0.00003 0.00000 0.00020 0.00020 2.05791 A28 2.12997 -0.00005 0.00000 -0.00007 -0.00007 2.12990 A29 2.07108 0.00002 0.00000 0.00006 0.00006 2.07114 A30 2.05770 0.00003 0.00000 0.00021 0.00021 2.05791 D1 -0.86406 0.00001 0.00000 0.00067 0.00067 -0.86338 D2 -3.05891 -0.00002 0.00000 -0.00013 -0.00013 -3.05904 D3 1.23515 0.00000 0.00000 0.00033 0.00033 1.23547 D4 1.27501 0.00001 0.00000 0.00056 0.00056 1.27557 D5 -0.91985 -0.00002 0.00000 -0.00024 -0.00024 -0.92009 D6 -2.90898 0.00000 0.00000 0.00022 0.00022 -2.90876 D7 -2.99767 0.00001 0.00000 0.00049 0.00049 -2.99717 D8 1.09066 -0.00002 0.00000 -0.00031 -0.00031 1.09035 D9 -0.89846 0.00000 0.00000 0.00015 0.00015 -0.89832 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 1.80092 0.00002 0.00000 0.00030 0.00030 1.80121 D12 -1.78923 0.00000 0.00000 -0.00006 -0.00006 -1.78929 D13 -1.80100 -0.00001 0.00000 -0.00027 -0.00027 -1.80126 D14 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D15 2.69298 -0.00002 0.00000 -0.00032 -0.00032 2.69266 D16 1.78911 0.00001 0.00000 0.00015 0.00015 1.78926 D17 -2.69314 0.00002 0.00000 0.00046 0.00046 -2.69268 D18 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D19 -1.88936 -0.00004 0.00000 -0.00190 -0.00190 -1.89127 D20 1.01149 -0.00005 0.00000 -0.00092 -0.00092 1.01057 D21 0.11512 0.00000 0.00000 -0.00080 -0.00080 0.11432 D22 3.01597 0.00000 0.00000 0.00018 0.00018 3.01615 D23 2.80414 -0.00004 0.00000 -0.00135 -0.00135 2.80279 D24 -0.57819 -0.00004 0.00000 -0.00036 -0.00036 -0.57856 D25 0.86409 -0.00001 0.00000 -0.00065 -0.00065 0.86344 D26 -1.27495 -0.00001 0.00000 -0.00056 -0.00056 -1.27551 D27 2.99772 -0.00001 0.00000 -0.00050 -0.00050 2.99723 D28 3.05895 0.00002 0.00000 0.00015 0.00015 3.05911 D29 0.91991 0.00002 0.00000 0.00024 0.00024 0.92015 D30 -1.09060 0.00002 0.00000 0.00031 0.00031 -1.09029 D31 -1.23511 0.00000 0.00000 -0.00030 -0.00030 -1.23541 D32 2.90903 0.00000 0.00000 -0.00021 -0.00021 2.90882 D33 0.89852 0.00000 0.00000 -0.00015 -0.00015 0.89838 D34 -1.01149 0.00005 0.00000 0.00091 0.00091 -1.01058 D35 1.88935 0.00004 0.00000 0.00191 0.00191 1.89126 D36 -3.01599 0.00000 0.00000 -0.00017 -0.00017 -3.01616 D37 -0.11515 0.00000 0.00000 0.00083 0.00083 -0.11431 D38 0.57820 0.00004 0.00000 0.00033 0.00033 0.57854 D39 -2.80414 0.00004 0.00000 0.00134 0.00134 -2.80281 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 -2.90261 0.00000 0.00000 -0.00096 -0.00096 -2.90358 D42 2.90260 0.00000 0.00000 0.00097 0.00097 2.90357 D43 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004282 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-5.124488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563734 0.692439 0.265891 2 6 0 0.440339 1.437345 -0.503571 3 6 0 0.441339 -1.437061 -0.503568 4 6 0 -1.563244 -0.693549 0.265922 5 1 0 -1.436596 1.235479 1.195628 6 1 0 -2.083526 1.235098 -0.518551 7 1 0 -1.435704 -1.236457 1.195681 8 1 0 -2.082649 -1.236618 -0.518492 9 6 0 1.336414 0.704037 0.252841 10 1 0 1.904445 1.214015 1.029618 11 6 0 1.336902 -0.703133 0.252844 12 1 0 1.905291 -1.212715 1.029619 13 1 0 0.391882 -2.517445 -0.391498 14 1 0 0.390140 2.517694 -0.391491 15 1 0 0.094948 1.068623 -1.462669 16 1 0 0.095684 -1.068566 -1.462658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272282 0.000000 3 C 3.024426 2.874407 0.000000 4 C 1.385988 3.024430 2.272285 0.000000 5 H 1.084190 2.539865 3.681898 2.145121 0.000000 6 H 1.086283 2.531999 3.676357 2.146105 1.832192 7 H 2.145120 3.681876 2.539877 1.084190 2.471936 8 H 2.146110 3.676380 2.531978 1.086282 3.076825 9 C 2.900200 1.383058 2.440823 3.218918 2.976719 10 H 3.589371 2.131701 3.394046 4.030744 3.345231 11 C 3.218926 2.440828 1.383056 2.900192 3.512741 12 H 4.030760 3.394050 2.131701 3.589360 4.146013 13 H 3.815750 3.956675 1.087306 2.753419 4.466177 14 H 2.753421 1.087306 3.956674 3.815754 2.738610 15 H 2.425007 1.084029 2.705238 2.973697 3.072460 16 H 2.973666 2.705222 1.084029 2.425009 3.837055 6 7 8 9 10 6 H 0.000000 7 H 3.076824 0.000000 8 H 2.471716 1.832192 0.000000 9 C 3.545850 3.512705 4.006381 0.000000 10 H 4.277987 4.145960 4.929418 1.089091 0.000000 11 C 4.006385 2.976696 3.545828 1.407171 2.144980 12 H 4.929430 3.345204 4.277953 2.144982 2.426731 13 H 4.497262 2.738638 2.789257 3.418371 4.269802 14 H 2.789304 4.466147 4.497296 2.144749 2.451988 15 H 2.380088 3.837070 3.308705 2.148752 3.083328 16 H 3.308650 3.072475 2.380090 2.761244 3.833175 11 12 13 14 15 11 C 0.000000 12 H 1.089091 0.000000 13 H 2.144753 2.451999 0.000000 14 H 3.418370 4.269800 5.035140 0.000000 15 H 2.761260 3.833190 3.754392 1.826026 0.000000 16 H 2.148746 3.083326 1.826025 3.754379 2.137189 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 1.576741 0.692987 -0.227307 2 6 0 -0.446970 1.437208 0.489626 3 6 0 -0.446981 -1.437199 0.489638 4 6 0 1.576730 -0.693001 -0.227330 5 1 0 1.473703 1.235978 -1.160051 6 1 0 2.075715 1.235829 0.570414 7 1 0 1.473663 -1.235957 -1.160091 8 1 0 2.075690 -1.235886 0.570368 9 6 0 -1.322764 0.703587 -0.289885 10 1 0 -1.870522 1.213366 -1.081216 11 6 0 -1.322768 -0.703583 -0.289880 12 1 0 -1.870534 -1.213365 -1.081204 13 1 0 -0.394247 -2.517566 0.378911 14 1 0 -0.394237 2.517573 0.378876 15 1 0 -0.126579 1.068609 1.457409 16 1 0 -0.126579 -1.068579 1.457409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403585 3.4578360 2.2553293 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 223.9782052790 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= 2.28D-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\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896545 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0103 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 -0.000001315 0.000002125 -0.000006000 2 6 -0.000003236 -0.000007797 0.000007174 3 6 -0.000004647 0.000007522 0.000006721 4 6 -0.000000087 -0.000002251 -0.000005977 5 1 0.000002348 -0.000001472 0.000001658 6 1 0.000001043 0.000002772 -0.000000975 7 1 0.000002272 0.000001190 0.000001656 8 1 0.000000337 -0.000002347 -0.000001042 9 6 0.000010431 0.000000723 -0.000004074 10 1 0.000001164 0.000001457 0.000000020 11 6 0.000011533 -0.000000237 -0.000003955 12 1 0.000001086 -0.000001365 0.000000014 13 1 -0.000005945 -0.000000968 0.000002636 14 1 -0.000006441 0.000000957 0.000002260 15 1 -0.000004200 -0.000004601 0.000000162 16 1 -0.000004344 0.000004292 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011533 RMS 0.000004117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018440 RMS 0.000004369 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04128 0.00174 0.00573 0.01342 0.01482 Eigenvalues --- 0.01807 0.01982 0.02479 0.03118 0.03224 Eigenvalues --- 0.03282 0.03423 0.04052 0.04770 0.05235 Eigenvalues --- 0.05273 0.05387 0.05517 0.05837 0.06152 Eigenvalues --- 0.06475 0.07217 0.07608 0.11863 0.12093 Eigenvalues --- 0.13217 0.16059 0.17301 0.32775 0.32785 Eigenvalues --- 0.32834 0.32979 0.33027 0.33099 0.33433 Eigenvalues --- 0.33516 0.33736 0.33764 0.38110 0.46482 Eigenvalues --- 0.46844 0.51868 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D24 1 0.57123 0.57102 0.20139 -0.20097 0.17316 D38 D23 D39 R2 A15 1 -0.17305 0.14930 -0.14923 -0.11689 -0.11447 RFO step: Lambda0=1.020906394D-09 Lambda=-1.62164072D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29399 -0.00001 0.00000 0.00006 0.00006 4.29405 R2 2.61914 0.00000 0.00000 -0.00002 -0.00002 2.61911 R3 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R4 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R5 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R8 4.29400 -0.00001 0.00000 0.00002 0.00002 4.29401 R9 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R15 2.65917 0.00000 0.00000 0.00002 0.00002 2.65919 R16 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A2 1.59357 0.00000 0.00000 -0.00002 -0.00002 1.59355 A3 1.58452 0.00000 0.00000 -0.00007 -0.00007 1.58445 A4 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A5 2.09410 0.00000 0.00000 0.00005 0.00005 2.09415 A6 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 A7 1.78483 0.00002 0.00000 0.00015 0.00015 1.78498 A8 1.82358 -0.00001 0.00000 -0.00012 -0.00012 1.82346 A9 1.47775 -0.00001 0.00000 -0.00015 -0.00015 1.47760 A10 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A11 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10593 A12 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A13 1.78482 0.00002 0.00000 0.00016 0.00016 1.78498 A14 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82347 A15 1.47775 -0.00001 0.00000 -0.00014 -0.00014 1.47761 A16 2.09481 0.00000 0.00000 0.00003 0.00003 2.09484 A17 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A18 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A19 1.90447 0.00000 0.00000 -0.00001 -0.00001 1.90446 A20 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A21 2.09410 0.00000 0.00000 0.00004 0.00004 2.09415 A22 1.59358 0.00000 0.00000 -0.00001 -0.00001 1.59357 A23 1.58450 0.00000 0.00000 -0.00005 -0.00005 1.58444 A24 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 A25 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A26 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12988 A27 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A28 2.12990 -0.00001 0.00000 -0.00003 -0.00003 2.12987 A29 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A30 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 D1 -0.86338 0.00000 0.00000 0.00005 0.00005 -0.86334 D2 -3.05904 0.00000 0.00000 -0.00002 -0.00002 -3.05907 D3 1.23547 0.00000 0.00000 0.00000 0.00000 1.23548 D4 1.27557 0.00000 0.00000 0.00001 0.00001 1.27558 D5 -0.92009 0.00000 0.00000 -0.00006 -0.00006 -0.92015 D6 -2.90876 0.00000 0.00000 -0.00003 -0.00003 -2.90879 D7 -2.99717 0.00000 0.00000 0.00002 0.00002 -2.99715 D8 1.09035 0.00000 0.00000 -0.00005 -0.00005 1.09030 D9 -0.89832 0.00000 0.00000 -0.00002 -0.00002 -0.89834 D10 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D11 1.80121 0.00000 0.00000 -0.00003 -0.00003 1.80119 D12 -1.78929 0.00000 0.00000 0.00006 0.00006 -1.78924 D13 -1.80126 0.00000 0.00000 0.00005 0.00005 -1.80121 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 2.69266 0.00000 0.00000 0.00010 0.00010 2.69276 D16 1.78926 0.00000 0.00000 -0.00007 -0.00007 1.78919 D17 -2.69268 0.00000 0.00000 -0.00010 -0.00010 -2.69278 D18 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D19 -1.89127 0.00000 0.00000 -0.00010 -0.00010 -1.89137 D20 1.01057 -0.00001 0.00000 -0.00009 -0.00009 1.01048 D21 0.11432 0.00000 0.00000 -0.00011 -0.00011 0.11420 D22 3.01615 0.00000 0.00000 -0.00010 -0.00010 3.01605 D23 2.80279 0.00000 0.00000 -0.00001 -0.00001 2.80279 D24 -0.57856 0.00000 0.00000 0.00000 0.00000 -0.57855 D25 0.86344 0.00000 0.00000 -0.00006 -0.00006 0.86338 D26 -1.27551 0.00000 0.00000 -0.00002 -0.00002 -1.27554 D27 2.99723 0.00000 0.00000 -0.00003 -0.00003 2.99719 D28 3.05911 0.00000 0.00000 0.00001 0.00001 3.05912 D29 0.92015 0.00000 0.00000 0.00004 0.00004 0.92020 D30 -1.09029 0.00000 0.00000 0.00003 0.00003 -1.09026 D31 -1.23541 0.00000 0.00000 -0.00002 -0.00002 -1.23543 D32 2.90882 0.00000 0.00000 0.00002 0.00002 2.90884 D33 0.89838 0.00000 0.00000 0.00001 0.00001 0.89838 D34 -1.01058 0.00001 0.00000 0.00010 0.00010 -1.01049 D35 1.89126 0.00000 0.00000 0.00009 0.00009 1.89135 D36 -3.01616 0.00000 0.00000 0.00010 0.00010 -3.01606 D37 -0.11431 0.00000 0.00000 0.00010 0.00010 -0.11422 D38 0.57854 0.00000 0.00000 0.00002 0.00002 0.57856 D39 -2.80281 0.00000 0.00000 0.00002 0.00002 -2.80279 D40 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 -2.90358 0.00000 0.00000 -0.00001 -0.00001 -2.90358 D42 2.90357 0.00000 0.00000 0.00000 0.00000 2.90357 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.597761D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3831 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2723 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3831 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,16) 1.084 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4072 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.1183 -DE/DX = 0.0 ! ! A2 A(2,1,5) 91.3046 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.7863 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0537 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9829 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1606 -DE/DX = 0.0 ! ! A7 A(1,2,9) 102.2633 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.4834 -DE/DX = 0.0 ! ! A9 A(1,2,15) 84.6688 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.0232 -DE/DX = 0.0 ! ! A11 A(9,2,15) 120.6617 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.485 -DE/DX = 0.0 ! ! A13 A(4,3,11) 102.2628 -DE/DX = 0.0 ! ! A14 A(4,3,13) 104.4832 -DE/DX = 0.0 ! ! A15 A(4,3,16) 84.6688 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.0238 -DE/DX = 0.0 ! ! A17 A(11,3,16) 120.6614 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.4851 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1179 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0536 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9834 -DE/DX = 0.0 ! ! A22 A(3,4,7) 91.3052 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.7849 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1607 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.6671 -DE/DX = 0.0 ! ! A26 A(2,9,11) 122.0348 -DE/DX = 0.0 ! ! A27 A(10,9,11) 117.9096 -DE/DX = 0.0 ! ! A28 A(3,11,9) 122.0345 -DE/DX = 0.0 ! ! A29 A(3,11,12) 118.6673 -DE/DX = 0.0 ! ! A30 A(9,11,12) 117.9097 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -49.4682 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.2704 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 70.7875 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 73.0846 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.7175 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -166.6597 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -171.7254 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.4725 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -51.4697 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0017 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.202 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.5188 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.2048 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0011 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.2781 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.5172 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.2792 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -108.3615 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.9015 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 6.5498 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 172.8128 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 160.5882 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -33.1488 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 49.4714 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -73.0816 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 171.7285 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2739 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7209 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.4691 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -70.7839 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 166.6631 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 51.4731 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -57.9022 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 108.3612 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -172.8132 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) -6.5497 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 33.1477 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -160.5889 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0001 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -166.3626 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 166.3624 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563734 0.692439 0.265891 2 6 0 0.440339 1.437345 -0.503571 3 6 0 0.441339 -1.437061 -0.503568 4 6 0 -1.563244 -0.693549 0.265922 5 1 0 -1.436596 1.235479 1.195628 6 1 0 -2.083526 1.235098 -0.518551 7 1 0 -1.435704 -1.236457 1.195681 8 1 0 -2.082649 -1.236618 -0.518492 9 6 0 1.336414 0.704037 0.252841 10 1 0 1.904445 1.214015 1.029618 11 6 0 1.336902 -0.703133 0.252844 12 1 0 1.905291 -1.212715 1.029619 13 1 0 0.391882 -2.517445 -0.391498 14 1 0 0.390140 2.517694 -0.391491 15 1 0 0.094948 1.068623 -1.462669 16 1 0 0.095684 -1.068566 -1.462658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272282 0.000000 3 C 3.024426 2.874407 0.000000 4 C 1.385988 3.024430 2.272285 0.000000 5 H 1.084190 2.539865 3.681898 2.145121 0.000000 6 H 1.086283 2.531999 3.676357 2.146105 1.832192 7 H 2.145120 3.681876 2.539877 1.084190 2.471936 8 H 2.146110 3.676380 2.531978 1.086282 3.076825 9 C 2.900200 1.383058 2.440823 3.218918 2.976719 10 H 3.589371 2.131701 3.394046 4.030744 3.345231 11 C 3.218926 2.440828 1.383056 2.900192 3.512741 12 H 4.030760 3.394050 2.131701 3.589360 4.146013 13 H 3.815750 3.956675 1.087306 2.753419 4.466177 14 H 2.753421 1.087306 3.956674 3.815754 2.738610 15 H 2.425007 1.084029 2.705238 2.973697 3.072460 16 H 2.973666 2.705222 1.084029 2.425009 3.837055 6 7 8 9 10 6 H 0.000000 7 H 3.076824 0.000000 8 H 2.471716 1.832192 0.000000 9 C 3.545850 3.512705 4.006381 0.000000 10 H 4.277987 4.145960 4.929418 1.089091 0.000000 11 C 4.006385 2.976696 3.545828 1.407171 2.144980 12 H 4.929430 3.345204 4.277953 2.144982 2.426731 13 H 4.497262 2.738638 2.789257 3.418371 4.269802 14 H 2.789304 4.466147 4.497296 2.144749 2.451988 15 H 2.380088 3.837070 3.308705 2.148752 3.083328 16 H 3.308650 3.072475 2.380090 2.761244 3.833175 11 12 13 14 15 11 C 0.000000 12 H 1.089091 0.000000 13 H 2.144753 2.451999 0.000000 14 H 3.418370 4.269800 5.035140 0.000000 15 H 2.761260 3.833190 3.754392 1.826026 0.000000 16 H 2.148746 3.083326 1.826025 3.754379 2.137189 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 1.576741 0.692987 -0.227307 2 6 0 -0.446970 1.437208 0.489626 3 6 0 -0.446981 -1.437199 0.489638 4 6 0 1.576730 -0.693001 -0.227330 5 1 0 1.473703 1.235978 -1.160051 6 1 0 2.075715 1.235829 0.570414 7 1 0 1.473663 -1.235957 -1.160091 8 1 0 2.075690 -1.235886 0.570368 9 6 0 -1.322764 0.703587 -0.289885 10 1 0 -1.870522 1.213366 -1.081216 11 6 0 -1.322768 -0.703583 -0.289880 12 1 0 -1.870534 -1.213365 -1.081204 13 1 0 -0.394247 -2.517566 0.378911 14 1 0 -0.394237 2.517573 0.378876 15 1 0 -0.126579 1.068609 1.457409 16 1 0 -0.126579 -1.068579 1.457409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403585 3.4578360 2.2553293 ********************************************************************** 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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022968 0.090607 -0.014184 0.570308 0.382181 0.376824 2 C 0.090607 5.097598 -0.030612 -0.014184 -0.007006 -0.008620 3 C -0.014184 -0.030612 5.097597 0.090606 0.000601 0.000867 4 C 0.570308 -0.014184 0.090606 5.022968 -0.034305 -0.038180 5 H 0.382181 -0.007006 0.000601 -0.034305 0.553321 -0.042363 6 H 0.376824 -0.008620 0.000867 -0.038180 -0.042363 0.570629 7 H -0.034305 0.000601 -0.007006 0.382180 -0.007937 0.004827 8 H -0.038179 0.000867 -0.008620 0.376824 0.004827 -0.008120 9 C -0.013605 0.564536 -0.043048 -0.022215 -0.002515 0.000309 10 H 0.000601 -0.059616 0.006654 -0.000100 0.000399 -0.000044 11 C -0.022215 -0.043048 0.564538 -0.013605 0.000449 0.000523 12 H -0.000100 0.006654 -0.059616 0.000601 -0.000006 0.000006 13 H 0.000937 0.000390 0.362273 -0.004593 -0.000024 -0.000025 14 H -0.004593 0.362273 0.000390 0.000937 -0.000780 0.000387 15 H -0.013425 0.370663 0.005834 -0.006330 0.000917 -0.002764 16 H -0.006330 0.005834 0.370663 -0.013425 -0.000001 0.000433 7 8 9 10 11 12 1 C -0.034305 -0.038179 -0.013605 0.000601 -0.022215 -0.000100 2 C 0.000601 0.000867 0.564536 -0.059616 -0.043048 0.006654 3 C -0.007006 -0.008620 -0.043048 0.006654 0.564538 -0.059616 4 C 0.382180 0.376824 -0.022215 -0.000100 -0.013605 0.000601 5 H -0.007937 0.004827 -0.002515 0.000399 0.000449 -0.000006 6 H 0.004827 -0.008120 0.000309 -0.000044 0.000523 0.000006 7 H 0.553322 -0.042363 0.000449 -0.000006 -0.002514 0.000399 8 H -0.042363 0.570627 0.000523 0.000006 0.000309 -0.000044 9 C 0.000449 0.000523 4.789072 0.369502 0.546417 -0.045299 10 H -0.000006 0.000006 0.369502 0.617455 -0.045299 -0.008006 11 C -0.002514 0.000309 0.546417 -0.045299 4.789068 0.369502 12 H 0.000399 -0.000044 -0.045299 -0.008006 0.369502 0.617455 13 H -0.000780 0.000387 0.005469 -0.000159 -0.026901 -0.007313 14 H -0.000024 -0.000025 -0.026901 -0.007313 0.005469 -0.000159 15 H -0.000001 0.000433 -0.029609 0.005451 -0.013390 -0.000012 16 H 0.000917 -0.002764 -0.013390 -0.000012 -0.029610 0.005451 13 14 15 16 1 C 0.000937 -0.004593 -0.013425 -0.006330 2 C 0.000390 0.362273 0.370663 0.005834 3 C 0.362273 0.000390 0.005834 0.370663 4 C -0.004593 0.000937 -0.006330 -0.013425 5 H -0.000024 -0.000780 0.000917 -0.000001 6 H -0.000025 0.000387 -0.002764 0.000433 7 H -0.000780 -0.000024 -0.000001 0.000917 8 H 0.000387 -0.000025 0.000433 -0.002764 9 C 0.005469 -0.026901 -0.029609 -0.013390 10 H -0.000159 -0.007313 0.005451 -0.000012 11 C -0.026901 0.005469 -0.013390 -0.029610 12 H -0.007313 -0.000159 -0.000012 0.005451 13 H 0.573356 -0.000007 -0.000092 -0.043175 14 H -0.000007 0.573356 -0.043174 -0.000092 15 H -0.000092 -0.043174 0.564541 0.005132 16 H -0.043175 -0.000092 0.005132 0.564542 Mulliken charges: 1 1 C -0.297491 2 C -0.336937 3 C -0.336936 4 C -0.297490 5 H 0.152241 6 H 0.145311 7 H 0.152241 8 H 0.145313 9 C -0.079694 10 H 0.120486 11 C -0.079693 12 H 0.120486 13 H 0.140256 14 H 0.140256 15 H 0.155825 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000062 2 C -0.040855 3 C -0.040855 4 C 0.000064 9 C 0.040791 11 C 0.040793 Electronic spatial extent (au): = 615.1951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= -0.0001 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2068 YYYY= -313.5994 ZZZZ= -102.5964 XXXY= 0.0002 XXXZ= 16.8126 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 2.7277 ZZZY= 0.0001 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= -0.0001 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782052790D+02 E-N=-9.900807665823D+02 KE= 2.321594473424D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C6H10|XZ7013|08-Dec -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||D-A TS 631G||0,1|C,-1.5637337633,0.6924389053,0.2658909355|C,0.440 3391158,1.4373453234,-0.5035713427|C,0.4413385824,-1.43706137,-0.50356 80915|C,-1.5632441364,-0.6935488396,0.2659215381|H,-1.4365955363,1.235 4790603,1.1956279931|H,-2.0835255781,1.2350979555,-0.5185505416|H,-1.4 357037551,-1.236456502,1.1956807951|H,-2.082648939,-1.2366175573,-0.51 84919663|C,1.3364135515,0.704037447,0.2528413751|H,1.9044447025,1.2140 154656,1.0296176045|C,1.3369024732,-0.7031333172,0.2528442544|H,1.9052 912421,-1.212715339,1.0296188835|H,0.3918824843,-2.5174452047,-0.39149 76365|H,0.3901400707,2.5176940145,-0.3914905929|H,0.0949479977,1.06862 25999,-1.4626689925|H,0.0956843182,-1.0685660319,-1.4626577752||Versio n=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=2.809e-009|RMSF=4.11 7e-006|Dipole=-0.1550651,-0.0000595,0.0014699|Quadrupole=-2.1154014,1. 506865,0.6085364,-0.0012531,1.9986797,0.0007081|PG=C01 [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 20:04:52 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS 631G.chk" ----------- D-A TS 631G ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5637337633,0.6924389053,0.2658909355 C,0,0.4403391158,1.4373453234,-0.5035713427 C,0,0.4413385824,-1.43706137,-0.5035680915 C,0,-1.5632441364,-0.6935488396,0.2659215381 H,0,-1.4365955363,1.2354790603,1.1956279931 H,0,-2.0835255781,1.2350979555,-0.5185505416 H,0,-1.4357037551,-1.236456502,1.1956807951 H,0,-2.082648939,-1.2366175573,-0.5184919663 C,0,1.3364135515,0.704037447,0.2528413751 H,0,1.9044447025,1.2140154656,1.0296176045 C,0,1.3369024732,-0.7031333172,0.2528442544 H,0,1.9052912421,-1.212715339,1.0296188835 H,0,0.3918824843,-2.5174452047,-0.3914976365 H,0,0.3901400707,2.5176940145,-0.3914905929 H,0,0.0949479977,1.0686225999,-1.4626689925 H,0,0.0956843182,-1.0685660319,-1.4626577752 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0863 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2723 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3831 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4072 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.1183 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 91.3046 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.7863 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.0537 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 119.9829 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.1606 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 102.2633 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 104.4834 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 84.6688 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.0232 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 120.6617 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.485 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 102.2628 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 104.4832 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 84.6688 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.0238 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 120.6614 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.4851 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1179 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 120.0536 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.9834 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 91.3052 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.7849 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.1607 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 118.6671 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 122.0348 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 117.9096 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 122.0345 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 118.6673 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 117.9097 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -49.4682 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.2704 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 70.7875 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 73.0846 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.7175 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -166.6597 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -171.7254 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.4725 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -51.4697 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0017 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 103.202 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -102.5188 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.2048 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0011 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.2781 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 102.5172 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.2792 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -108.3615 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.9015 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 6.5498 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 172.8128 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 160.5882 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -33.1488 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 49.4714 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -73.0816 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 171.7285 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.2739 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 52.7209 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -62.4691 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -70.7839 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 166.6631 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 51.4731 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -57.9022 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 108.3612 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -172.8132 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) -6.5497 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 33.1477 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -160.5889 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0001 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -166.3626 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 166.3624 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.0003 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 -1.563734 0.692439 0.265891 2 6 0 0.440339 1.437345 -0.503571 3 6 0 0.441339 -1.437061 -0.503568 4 6 0 -1.563244 -0.693549 0.265922 5 1 0 -1.436596 1.235479 1.195628 6 1 0 -2.083526 1.235098 -0.518551 7 1 0 -1.435704 -1.236457 1.195681 8 1 0 -2.082649 -1.236618 -0.518492 9 6 0 1.336414 0.704037 0.252841 10 1 0 1.904445 1.214015 1.029618 11 6 0 1.336902 -0.703133 0.252844 12 1 0 1.905291 -1.212715 1.029619 13 1 0 0.391882 -2.517445 -0.391498 14 1 0 0.390140 2.517694 -0.391491 15 1 0 0.094948 1.068623 -1.462669 16 1 0 0.095684 -1.068566 -1.462658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272282 0.000000 3 C 3.024426 2.874407 0.000000 4 C 1.385988 3.024430 2.272285 0.000000 5 H 1.084190 2.539865 3.681898 2.145121 0.000000 6 H 1.086283 2.531999 3.676357 2.146105 1.832192 7 H 2.145120 3.681876 2.539877 1.084190 2.471936 8 H 2.146110 3.676380 2.531978 1.086282 3.076825 9 C 2.900200 1.383058 2.440823 3.218918 2.976719 10 H 3.589371 2.131701 3.394046 4.030744 3.345231 11 C 3.218926 2.440828 1.383056 2.900192 3.512741 12 H 4.030760 3.394050 2.131701 3.589360 4.146013 13 H 3.815750 3.956675 1.087306 2.753419 4.466177 14 H 2.753421 1.087306 3.956674 3.815754 2.738610 15 H 2.425007 1.084029 2.705238 2.973697 3.072460 16 H 2.973666 2.705222 1.084029 2.425009 3.837055 6 7 8 9 10 6 H 0.000000 7 H 3.076824 0.000000 8 H 2.471716 1.832192 0.000000 9 C 3.545850 3.512705 4.006381 0.000000 10 H 4.277987 4.145960 4.929418 1.089091 0.000000 11 C 4.006385 2.976696 3.545828 1.407171 2.144980 12 H 4.929430 3.345204 4.277953 2.144982 2.426731 13 H 4.497262 2.738638 2.789257 3.418371 4.269802 14 H 2.789304 4.466147 4.497296 2.144749 2.451988 15 H 2.380088 3.837070 3.308705 2.148752 3.083328 16 H 3.308650 3.072475 2.380090 2.761244 3.833175 11 12 13 14 15 11 C 0.000000 12 H 1.089091 0.000000 13 H 2.144753 2.451999 0.000000 14 H 3.418370 4.269800 5.035140 0.000000 15 H 2.761260 3.833190 3.754392 1.826026 0.000000 16 H 2.148746 3.083326 1.826025 3.754379 2.137189 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 1.576741 0.692987 -0.227307 2 6 0 -0.446970 1.437208 0.489626 3 6 0 -0.446981 -1.437199 0.489638 4 6 0 1.576730 -0.693001 -0.227330 5 1 0 1.473703 1.235978 -1.160051 6 1 0 2.075715 1.235829 0.570414 7 1 0 1.473663 -1.235957 -1.160091 8 1 0 2.075690 -1.235886 0.570368 9 6 0 -1.322764 0.703587 -0.289885 10 1 0 -1.870522 1.213366 -1.081216 11 6 0 -1.322768 -0.703583 -0.289880 12 1 0 -1.870534 -1.213365 -1.081204 13 1 0 -0.394247 -2.517566 0.378911 14 1 0 -0.394237 2.517573 0.378876 15 1 0 -0.126579 1.068609 1.457409 16 1 0 -0.126579 -1.068579 1.457409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403585 3.4578360 2.2553293 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 223.9782052790 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= 2.28D-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\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0103 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=19573697. 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= 1.15D+02 7.24D+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= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022968 0.090607 -0.014184 0.570308 0.382181 0.376824 2 C 0.090607 5.097597 -0.030612 -0.014184 -0.007006 -0.008620 3 C -0.014184 -0.030612 5.097597 0.090606 0.000601 0.000867 4 C 0.570308 -0.014184 0.090606 5.022968 -0.034305 -0.038180 5 H 0.382181 -0.007006 0.000601 -0.034305 0.553321 -0.042363 6 H 0.376824 -0.008620 0.000867 -0.038180 -0.042363 0.570629 7 H -0.034305 0.000601 -0.007006 0.382180 -0.007937 0.004827 8 H -0.038179 0.000867 -0.008620 0.376824 0.004827 -0.008120 9 C -0.013605 0.564536 -0.043048 -0.022215 -0.002515 0.000309 10 H 0.000601 -0.059616 0.006654 -0.000100 0.000399 -0.000044 11 C -0.022215 -0.043048 0.564538 -0.013605 0.000449 0.000523 12 H -0.000100 0.006654 -0.059616 0.000601 -0.000006 0.000006 13 H 0.000937 0.000390 0.362273 -0.004593 -0.000024 -0.000025 14 H -0.004593 0.362273 0.000390 0.000937 -0.000780 0.000387 15 H -0.013425 0.370663 0.005834 -0.006330 0.000917 -0.002764 16 H -0.006330 0.005834 0.370663 -0.013425 -0.000001 0.000433 7 8 9 10 11 12 1 C -0.034305 -0.038179 -0.013605 0.000601 -0.022215 -0.000100 2 C 0.000601 0.000867 0.564536 -0.059616 -0.043048 0.006654 3 C -0.007006 -0.008620 -0.043048 0.006654 0.564538 -0.059616 4 C 0.382180 0.376824 -0.022215 -0.000100 -0.013605 0.000601 5 H -0.007937 0.004827 -0.002515 0.000399 0.000449 -0.000006 6 H 0.004827 -0.008120 0.000309 -0.000044 0.000523 0.000006 7 H 0.553322 -0.042363 0.000449 -0.000006 -0.002514 0.000399 8 H -0.042363 0.570627 0.000523 0.000006 0.000309 -0.000044 9 C 0.000449 0.000523 4.789072 0.369502 0.546417 -0.045299 10 H -0.000006 0.000006 0.369502 0.617455 -0.045299 -0.008006 11 C -0.002514 0.000309 0.546417 -0.045299 4.789068 0.369502 12 H 0.000399 -0.000044 -0.045299 -0.008006 0.369502 0.617455 13 H -0.000780 0.000387 0.005469 -0.000159 -0.026901 -0.007313 14 H -0.000024 -0.000025 -0.026901 -0.007313 0.005469 -0.000159 15 H -0.000001 0.000433 -0.029609 0.005451 -0.013390 -0.000012 16 H 0.000917 -0.002764 -0.013390 -0.000012 -0.029610 0.005451 13 14 15 16 1 C 0.000937 -0.004593 -0.013425 -0.006330 2 C 0.000390 0.362273 0.370663 0.005834 3 C 0.362273 0.000390 0.005834 0.370663 4 C -0.004593 0.000937 -0.006330 -0.013425 5 H -0.000024 -0.000780 0.000917 -0.000001 6 H -0.000025 0.000387 -0.002764 0.000433 7 H -0.000780 -0.000024 -0.000001 0.000917 8 H 0.000387 -0.000025 0.000433 -0.002764 9 C 0.005469 -0.026901 -0.029609 -0.013390 10 H -0.000159 -0.007313 0.005451 -0.000012 11 C -0.026901 0.005469 -0.013390 -0.029610 12 H -0.007313 -0.000159 -0.000012 0.005451 13 H 0.573356 -0.000007 -0.000092 -0.043175 14 H -0.000007 0.573356 -0.043174 -0.000092 15 H -0.000092 -0.043174 0.564541 0.005132 16 H -0.043175 -0.000092 0.005132 0.564542 Mulliken charges: 1 1 C -0.297490 2 C -0.336936 3 C -0.336936 4 C -0.297490 5 H 0.152241 6 H 0.145311 7 H 0.152241 8 H 0.145313 9 C -0.079694 10 H 0.120486 11 C -0.079693 12 H 0.120486 13 H 0.140256 14 H 0.140256 15 H 0.155825 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000062 2 C -0.040855 3 C -0.040855 4 C 0.000064 9 C 0.040791 11 C 0.040793 APT charges: 1 1 C -0.008334 2 C 0.067080 3 C 0.067077 4 C -0.008334 5 H -0.005117 6 H 0.004331 7 H -0.005118 8 H 0.004334 9 C -0.060618 10 H 0.005071 11 C -0.060614 12 H 0.005071 13 H 0.002055 14 H 0.002054 15 H -0.004468 16 H -0.004469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009119 2 C 0.064665 3 C 0.064663 4 C -0.009118 9 C -0.055547 11 C -0.055543 Electronic spatial extent (au): = 615.1951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= -0.0001 ZZZ= 0.1721 XYY= 1.1146 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2068 YYYY= -313.5994 ZZZZ= -102.5964 XXXY= 0.0002 XXXZ= 16.8126 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 2.7277 ZZZY= 0.0001 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= -0.0001 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782052790D+02 E-N=-9.900807650250D+02 KE= 2.321594468660D+02 Exact polarizability: 76.079 0.000 80.748 6.785 0.000 50.532 Approx polarizability: 130.591 0.000 137.842 12.370 0.000 74.228 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 --- -525.0733 -6.3556 -0.0007 -0.0005 0.0005 10.3545 Low frequencies --- 19.9081 135.8563 203.7389 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394694 3.0801535 0.8391994 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 -- -525.0730 135.8007 203.7258 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8000 0.7238 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 0.10 0.12 0.09 -0.05 0.16 0.06 -0.16 -0.12 2 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 -0.22 0.12 0.11 3 6 0.36 0.12 -0.11 0.09 0.06 0.05 0.22 0.12 -0.11 4 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 -0.06 -0.16 0.12 5 1 0.13 -0.04 -0.02 0.21 0.20 0.29 -0.08 -0.29 -0.18 6 1 0.09 -0.05 -0.06 0.06 -0.29 0.35 0.04 -0.02 -0.21 7 1 0.13 0.04 -0.02 -0.21 0.20 -0.29 0.08 -0.29 0.18 8 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 -0.04 -0.02 0.21 9 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 -0.10 0.05 0.06 10 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 -0.20 0.04 0.13 11 6 0.01 0.07 -0.02 0.02 -0.02 0.04 0.10 0.05 -0.06 12 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 0.20 0.04 -0.13 13 1 0.24 0.10 -0.06 0.10 0.06 0.13 0.31 0.13 -0.15 14 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 -0.31 0.13 0.15 15 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 0.07 0.01 16 1 -0.18 -0.03 0.14 0.10 0.13 0.02 0.00 0.07 -0.01 4 5 6 A A A Frequencies -- 284.4900 377.0826 404.7226 Red. masses -- 2.7210 2.5727 2.8930 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3295 0.1091 2.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 0.10 -0.07 2 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 0.04 -0.04 -0.02 3 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 -0.04 -0.04 0.02 4 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 0.10 0.07 5 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 0.35 0.08 -0.09 6 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 0.31 0.04 -0.06 7 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 -0.35 0.08 0.09 8 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 -0.31 0.04 0.06 9 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 -0.06 0.05 10 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 -0.14 -0.02 0.16 11 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 -0.06 -0.05 12 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 0.14 -0.02 -0.16 13 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 0.12 -0.02 -0.07 14 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 -0.12 -0.02 0.07 15 1 -0.14 -0.14 0.15 0.00 0.47 0.06 0.29 -0.09 -0.13 16 1 -0.14 0.14 0.15 0.00 -0.47 0.06 -0.29 -0.09 0.13 7 8 9 A A A Frequencies -- 490.4899 591.2452 624.0576 Red. masses -- 2.5094 2.0017 1.0936 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6238 0.0140 1.6106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 2 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 3 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 4 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 5 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 6 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 7 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 8 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.44 0.06 0.24 9 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 10 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 11 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 12 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 13 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 14 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 15 1 0.31 0.09 -0.14 0.08 0.48 0.21 0.02 -0.02 0.00 16 1 -0.31 0.09 0.14 -0.08 0.48 -0.21 0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8175 782.4829 815.1857 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2128 0.5110 0.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 2 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.02 3 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.02 4 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 5 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 6 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 7 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 8 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.34 0.14 -0.09 9 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 10 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 -0.01 11 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 12 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 -0.01 13 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.27 -0.04 0.06 14 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 -0.27 0.04 0.06 15 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 -0.31 0.15 0.19 16 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 -0.31 -0.15 0.19 13 14 15 A A A Frequencies -- 855.3022 910.3242 951.5928 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7339 IR Inten -- 0.2461 13.8308 17.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 4 6 -0.01 0.01 -0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 5 1 -0.08 0.43 0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 6 1 0.12 -0.43 0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 7 1 -0.08 -0.43 0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 8 1 0.12 0.43 0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 9 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 10 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 11 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 12 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 13 1 0.08 0.01 -0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 14 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 15 1 0.07 -0.03 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 16 1 0.07 0.03 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.5043 984.5773 992.4252 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8195 2.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 2 6 -0.01 0.07 0.05 0.06 0.00 -0.04 -0.04 0.01 0.02 3 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 0.04 0.01 -0.02 4 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.01 0.04 5 1 0.10 -0.04 -0.05 -0.06 0.07 0.03 0.53 0.00 -0.11 6 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 -0.29 -0.06 0.16 7 1 0.10 0.04 -0.05 0.06 0.07 -0.03 -0.53 0.00 0.11 8 1 0.05 0.01 -0.03 0.39 0.07 -0.17 0.29 -0.06 -0.16 9 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 10 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 0.12 0.01 -0.06 11 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 12 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 -0.12 0.01 0.06 13 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.15 -0.01 0.05 14 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.15 -0.01 -0.05 15 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 0.19 -0.05 -0.08 16 1 -0.20 0.07 0.07 0.22 0.02 -0.07 -0.19 -0.05 0.08 19 20 21 A A A Frequencies -- 1010.9636 1016.8153 1110.3285 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8546 5.3499 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.02 0.00 0.03 0.01 0.01 0.00 2 6 -0.06 -0.02 0.03 -0.02 0.02 0.00 0.07 0.03 0.05 3 6 -0.06 0.02 0.03 0.02 0.02 0.00 0.07 -0.03 0.05 4 6 -0.05 0.00 0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 5 1 0.30 -0.13 -0.09 -0.13 -0.02 0.03 -0.05 0.04 0.02 6 1 0.28 -0.09 -0.11 0.22 -0.02 -0.10 -0.08 0.04 0.03 7 1 0.30 0.13 -0.09 0.13 -0.02 -0.03 -0.05 -0.04 0.02 8 1 0.28 0.09 -0.11 -0.22 -0.02 0.10 -0.08 -0.04 0.03 9 6 0.01 -0.01 -0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 10 1 0.08 0.07 -0.01 0.39 -0.08 -0.31 0.16 0.55 0.04 11 6 0.01 0.01 -0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 12 1 0.08 -0.07 -0.01 -0.39 -0.08 0.31 0.16 -0.55 0.04 13 1 0.09 0.06 -0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 14 1 0.09 -0.06 -0.19 -0.01 0.03 0.08 -0.15 0.05 0.01 15 1 0.45 0.02 -0.13 0.34 -0.11 -0.18 0.18 0.25 0.10 16 1 0.45 -0.02 -0.13 -0.34 -0.11 0.18 0.18 -0.25 0.10 22 23 24 A A A Frequencies -- 1114.6108 1255.4657 1260.4793 Red. masses -- 1.5296 1.4108 1.7932 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4954 0.0408 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 2 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 3 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 4 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 5 1 -0.01 0.00 0.00 0.09 -0.45 -0.15 0.00 0.37 0.10 6 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 7 1 0.01 0.00 0.00 -0.09 -0.45 0.15 0.00 -0.37 0.10 8 1 0.01 0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 9 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 10 1 -0.12 -0.32 -0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 11 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 12 1 0.12 -0.32 0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 13 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 14 1 0.38 0.13 0.31 0.01 0.00 -0.01 0.07 0.02 0.02 15 1 -0.22 -0.21 -0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 16 1 0.22 -0.21 0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 25 26 27 A A A Frequencies -- 1281.3546 1326.9205 1454.9717 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5595 1.5188 IR Inten -- 0.2767 1.5203 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 3 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 4 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 5 1 -0.02 0.09 0.03 0.08 0.21 0.05 0.01 0.00 0.00 6 1 0.08 -0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 7 1 0.02 0.09 -0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 8 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 9 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.06 10 1 0.23 0.42 0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 11 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 12 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 13 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 14 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 15 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 16 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.4568 1514.3547 1567.9459 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1757 6.8588 2.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 2 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 3 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 4 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 5 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 6 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 7 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 8 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 9 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 10 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 11 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 12 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 13 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.25 14 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.25 15 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 16 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 31 32 33 A A A Frequencies -- 1613.4665 1617.2682 3152.8306 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6447 6.3343 IR Inten -- 1.3567 0.6245 4.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.09 -0.06 0.10 0.10 0.10 0.00 0.01 0.00 3 6 -0.06 0.09 -0.06 -0.10 0.10 -0.10 0.00 0.01 0.00 4 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 6 1 0.04 -0.21 0.23 -0.01 0.00 0.01 0.02 0.02 0.03 7 1 -0.11 0.22 -0.21 0.01 0.00 0.00 0.00 0.01 0.02 8 1 0.04 0.21 0.23 0.01 0.00 -0.01 -0.02 0.02 -0.03 9 6 0.06 0.16 0.04 -0.11 -0.10 -0.11 0.03 -0.03 0.04 10 1 -0.10 -0.14 -0.05 0.09 0.37 0.04 -0.34 0.31 -0.49 11 6 0.06 -0.16 0.04 0.11 -0.10 0.11 -0.03 -0.03 -0.04 12 1 -0.10 0.14 -0.05 -0.09 0.37 -0.04 0.34 0.31 0.49 13 1 0.07 0.07 0.22 0.16 0.08 0.33 0.01 -0.20 -0.02 14 1 0.07 -0.07 0.22 -0.16 0.08 -0.33 -0.01 -0.20 0.02 15 1 0.06 0.36 0.07 -0.06 -0.38 -0.03 -0.02 0.03 -0.06 16 1 0.06 -0.36 0.07 0.06 -0.38 0.03 0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3162.2504 3163.1764 3170.4489 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9887 23.2315 26.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 2 6 0.01 0.01 0.01 0.01 0.03 0.02 0.02 0.03 0.03 3 6 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.03 -0.03 4 6 0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 5 1 -0.05 0.19 -0.34 -0.01 0.03 -0.05 0.02 -0.07 0.12 6 1 0.24 0.27 0.41 0.03 0.04 0.06 -0.08 -0.09 -0.13 7 1 0.05 0.19 0.33 -0.01 -0.03 -0.05 -0.02 -0.07 -0.12 8 1 -0.24 0.27 -0.41 0.03 -0.04 0.06 0.08 -0.09 0.13 9 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 10 1 0.05 -0.05 0.07 -0.19 0.18 -0.28 0.08 -0.07 0.12 11 6 0.01 0.00 0.01 0.02 0.02 0.02 0.01 0.00 0.01 12 1 -0.05 -0.05 -0.07 -0.19 -0.18 -0.28 -0.08 -0.07 -0.12 13 1 0.01 -0.15 -0.02 -0.02 0.48 0.06 0.02 -0.51 -0.06 14 1 -0.01 -0.15 0.02 -0.02 -0.48 0.06 -0.02 -0.51 0.06 15 1 -0.04 0.05 -0.13 -0.10 0.12 -0.29 -0.12 0.15 -0.35 16 1 0.04 0.05 0.13 -0.10 -0.12 -0.29 0.12 0.15 0.35 37 38 39 A A A Frequencies -- 3174.4741 3177.5153 3239.1152 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4427 6.8887 IR Inten -- 10.6488 7.5632 1.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 4 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 5 1 0.05 -0.20 0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 6 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 7 1 0.05 0.20 0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 8 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 9 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 10 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 11 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 12 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 0.01 0.01 0.02 13 1 0.00 0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.02 14 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.02 15 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 16 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 40 41 42 A A A Frequencies -- 3244.7232 3247.1948 3263.4616 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1892 15.9440 22.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 2 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 4 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 5 1 -0.01 0.04 -0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.48 6 1 -0.02 -0.02 -0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 7 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 8 1 -0.02 0.02 -0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 13 1 -0.03 0.43 0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 14 1 -0.03 -0.43 0.04 0.02 0.38 -0.03 0.00 0.05 0.00 15 1 0.17 -0.19 0.48 -0.16 0.18 -0.47 -0.02 0.02 -0.06 16 1 0.17 0.19 0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.80464 521.92794 800.21184 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34036 3.45784 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.4 (Joules/Mol) 88.21089 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.12 409.32 542.54 582.30 (Kelvin) 705.70 850.67 897.88 1002.56 1125.82 1172.87 1230.59 1309.75 1369.13 1397.78 1416.59 1427.88 1454.55 1462.97 1597.51 1603.67 1806.33 1813.55 1843.58 1909.14 2093.38 2147.31 2178.82 2255.92 2321.42 2326.89 4536.21 4549.77 4551.10 4561.56 4567.35 4571.73 4660.36 4668.43 4671.98 4695.39 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872644D-51 -51.059163 -117.568067 Total V=0 0.397919D+14 13.599795 31.314686 Vib (Bot) 0.200143D-63 -63.698659 -146.671583 Vib (Bot) 1 0.149898D+01 0.175796 0.404786 Vib (Bot) 2 0.977338D+00 -0.009955 -0.022923 Vib (Bot) 3 0.674201D+00 -0.171210 -0.394226 Vib (Bot) 4 0.480461D+00 -0.318342 -0.733009 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823566 Vib (Bot) 6 0.337897D+00 -0.471216 -1.085014 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912639D+01 0.960299 2.211170 Vib (V=0) 1 0.208017D+01 0.318099 0.732451 Vib (V=0) 2 0.159781D+01 0.203526 0.468635 Vib (V=0) 3 0.133937D+01 0.126902 0.292202 Vib (V=0) 4 0.119343D+01 0.076796 0.176830 Vib (V=0) 5 0.116528D+01 0.066431 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098459 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001321 0.000002110 -0.000006000 2 6 -0.000003204 -0.000007820 0.000007180 3 6 -0.000004639 0.000007531 0.000006714 4 6 -0.000000099 -0.000002209 -0.000005980 5 1 0.000002349 -0.000001475 0.000001654 6 1 0.000001048 0.000002767 -0.000000969 7 1 0.000002274 0.000001182 0.000001662 8 1 0.000000336 -0.000002352 -0.000001043 9 6 0.000010392 0.000000746 -0.000004099 10 1 0.000001167 0.000001454 0.000000024 11 6 0.000011535 -0.000000226 -0.000003962 12 1 0.000001089 -0.000001372 0.000000020 13 1 -0.000005945 -0.000000980 0.000002637 14 1 -0.000006441 0.000000951 0.000002260 15 1 -0.000004197 -0.000004596 0.000000174 16 1 -0.000004344 0.000004289 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011535 RMS 0.000004115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018441 RMS 0.000004368 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 --- -0.03352 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03371 0.04375 0.04883 Eigenvalues --- 0.04978 0.05174 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09199 0.12113 Eigenvalues --- 0.12625 0.14231 0.16778 0.35300 0.35389 Eigenvalues --- 0.35947 0.35978 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46105 Eigenvalues --- 0.46310 0.50329 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D24 1 0.58141 0.58141 0.18804 -0.18803 0.17703 D38 D23 D39 A9 A15 1 -0.17703 0.15007 -0.15007 -0.11820 -0.11820 Angle between quadratic step and forces= 45.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011538 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29399 -0.00001 0.00000 0.00006 0.00006 4.29405 R2 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R3 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R4 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R5 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R8 4.29400 -0.00001 0.00000 0.00006 0.00006 4.29405 R9 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R15 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R16 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A2 1.59357 0.00000 0.00000 -0.00002 -0.00002 1.59354 A3 1.58452 0.00000 0.00000 -0.00008 -0.00008 1.58444 A4 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A5 2.09410 0.00000 0.00000 0.00006 0.00006 2.09416 A6 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A7 1.78483 0.00002 0.00000 0.00017 0.00017 1.78500 A8 1.82358 -0.00001 0.00000 -0.00014 -0.00014 1.82344 A9 1.47775 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A10 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A11 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A12 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A13 1.78482 0.00002 0.00000 0.00018 0.00018 1.78500 A14 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A15 1.47775 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A16 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A17 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A18 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A19 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A20 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A21 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A22 1.59358 0.00000 0.00000 -0.00003 -0.00003 1.59354 A23 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58444 A24 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A25 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A26 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A27 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A28 2.12990 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A29 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A30 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 D1 -0.86338 0.00000 0.00000 0.00003 0.00003 -0.86336 D2 -3.05904 0.00000 0.00000 -0.00005 -0.00005 -3.05910 D3 1.23547 0.00000 0.00000 -0.00003 -0.00003 1.23545 D4 1.27557 0.00000 0.00000 -0.00002 -0.00002 1.27555 D5 -0.92009 0.00000 0.00000 -0.00009 -0.00009 -0.92019 D6 -2.90876 0.00000 0.00000 -0.00007 -0.00007 -2.90883 D7 -2.99717 0.00000 0.00000 0.00000 0.00000 -2.99717 D8 1.09035 0.00000 0.00000 -0.00008 -0.00008 1.09027 D9 -0.89832 0.00000 0.00000 -0.00005 -0.00005 -0.89837 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 1.80121 0.00000 0.00000 -0.00004 -0.00004 1.80118 D12 -1.78929 0.00000 0.00000 0.00009 0.00009 -1.78920 D13 -1.80126 0.00000 0.00000 0.00009 0.00009 -1.80118 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 2.69266 0.00000 0.00000 0.00015 0.00015 2.69281 D16 1.78926 0.00000 0.00000 -0.00006 -0.00006 1.78920 D17 -2.69268 0.00000 0.00000 -0.00013 -0.00013 -2.69281 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89127 0.00000 0.00000 -0.00005 -0.00005 -1.89132 D20 1.01057 -0.00001 0.00000 -0.00009 -0.00009 1.01048 D21 0.11432 0.00000 0.00000 -0.00007 -0.00007 0.11424 D22 3.01615 0.00000 0.00000 -0.00011 -0.00011 3.01604 D23 2.80279 0.00000 0.00000 0.00005 0.00005 2.80285 D24 -0.57856 0.00000 0.00000 0.00001 0.00001 -0.57854 D25 0.86344 0.00000 0.00000 -0.00008 -0.00008 0.86336 D26 -1.27551 0.00000 0.00000 -0.00004 -0.00004 -1.27555 D27 2.99723 0.00000 0.00000 -0.00005 -0.00005 2.99717 D28 3.05911 0.00000 0.00000 -0.00001 -0.00001 3.05910 D29 0.92015 0.00000 0.00000 0.00003 0.00003 0.92019 D30 -1.09029 0.00000 0.00000 0.00002 0.00002 -1.09027 D31 -1.23541 0.00000 0.00000 -0.00003 -0.00003 -1.23545 D32 2.90882 0.00000 0.00000 0.00001 0.00001 2.90883 D33 0.89838 0.00000 0.00000 -0.00001 -0.00001 0.89837 D34 -1.01058 0.00001 0.00000 0.00011 0.00011 -1.01048 D35 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 D36 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D37 -0.11431 0.00000 0.00000 0.00007 0.00007 -0.11424 D38 0.57854 0.00000 0.00000 0.00001 0.00001 0.57854 D39 -2.80281 0.00000 0.00000 -0.00004 -0.00004 -2.80285 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.90358 0.00000 0.00000 0.00004 0.00004 -2.90353 D42 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.808822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3831 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2723 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3831 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,16) 1.084 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4072 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.1183 -DE/DX = 0.0 ! ! A2 A(2,1,5) 91.3046 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.7863 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0537 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9829 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1606 -DE/DX = 0.0 ! ! A7 A(1,2,9) 102.2633 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.4834 -DE/DX = 0.0 ! ! A9 A(1,2,15) 84.6688 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.0232 -DE/DX = 0.0 ! ! A11 A(9,2,15) 120.6617 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.485 -DE/DX = 0.0 ! ! A13 A(4,3,11) 102.2628 -DE/DX = 0.0 ! ! A14 A(4,3,13) 104.4832 -DE/DX = 0.0 ! ! A15 A(4,3,16) 84.6688 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.0238 -DE/DX = 0.0 ! ! A17 A(11,3,16) 120.6614 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.4851 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1179 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0536 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9834 -DE/DX = 0.0 ! ! A22 A(3,4,7) 91.3052 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.7849 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1607 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.6671 -DE/DX = 0.0 ! ! A26 A(2,9,11) 122.0348 -DE/DX = 0.0 ! ! A27 A(10,9,11) 117.9096 -DE/DX = 0.0 ! ! A28 A(3,11,9) 122.0345 -DE/DX = 0.0 ! ! A29 A(3,11,12) 118.6673 -DE/DX = 0.0 ! ! A30 A(9,11,12) 117.9097 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -49.4682 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.2704 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 70.7875 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 73.0846 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.7175 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -166.6597 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -171.7254 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.4725 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -51.4697 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0017 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.202 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.5188 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.2048 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0011 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.2781 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.5172 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.2792 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -108.3615 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.9015 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 6.5498 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 172.8128 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 160.5882 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -33.1488 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 49.4714 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -73.0816 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 171.7285 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2739 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7209 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.4691 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -70.7839 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 166.6631 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 51.4731 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -57.9022 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 108.3612 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -172.8132 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) -6.5497 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 33.1477 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -160.5889 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0001 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -166.3626 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 166.3624 -DE/DX = 0.0 ! ! 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 20:06:02 2015.