Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8564. 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 15-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF 4.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.34452 0.79418 0. C -3.35278 -0.50938 -0.47809 C -3.37103 -1.63876 0.32943 H -3.33035 1.63394 -0.66656 H -3.35211 0.99891 1.05426 H -3.3445 -0.65379 -1.54393 H -3.37676 -2.62563 -0.0898 H -3.37995 -1.55558 1.40014 C -1.04731 0.64268 0.31407 C -1.04731 -0.58496 0.96277 C -1.04731 -1.81261 0.31407 H -1.04731 1.56438 0.86195 H -1.04731 0.70401 -0.75815 H -1.04731 -0.58496 2.03838 H -1.04731 -2.73431 0.86195 H -1.04731 -1.87393 -0.75815 Add virtual bond connecting atoms C9 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms C9 and H5 Dist= 4.62D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.40D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.50D+00. Add virtual bond connecting atoms H13 and C1 Dist= 4.57D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3235 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4208 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.3303 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.4468 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.3809 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.074 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4198 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1258 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 89.4963 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 82.1162 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 117.4544 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 97.0093 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 79.7432 calculate D2E/DX2 analytically ! ! A8 A(5,1,13) 108.7383 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 124.2954 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 117.8523 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 117.8523 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 121.4198 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 121.1258 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 92.5071 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 117.4544 calculate D2E/DX2 analytically ! ! A16 A(7,3,11) 86.221 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 91.182 calculate D2E/DX2 analytically ! ! A18 A(1,5,12) 87.6583 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 96.9383 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 90.7459 calculate D2E/DX2 analytically ! ! A21 A(5,9,10) 89.2776 calculate D2E/DX2 analytically ! ! A22 A(5,9,13) 107.0797 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.4198 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 121.1258 calculate D2E/DX2 analytically ! ! A25 A(12,9,13) 117.4544 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 124.2954 calculate D2E/DX2 analytically ! ! A27 A(9,10,14) 117.8523 calculate D2E/DX2 analytically ! ! A28 A(11,10,14) 117.8523 calculate D2E/DX2 analytically ! ! A29 A(3,11,10) 86.0412 calculate D2E/DX2 analytically ! ! A30 A(3,11,15) 93.4836 calculate D2E/DX2 analytically ! ! A31 A(3,11,16) 90.621 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 121.4198 calculate D2E/DX2 analytically ! ! A33 A(10,11,16) 121.1258 calculate D2E/DX2 analytically ! ! A34 A(15,11,16) 117.4544 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 82.0891 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -97.9109 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 107.1717 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -72.8283 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,12) 105.0464 calculate D2E/DX2 analytically ! ! D10 D(4,1,5,12) -74.9536 calculate D2E/DX2 analytically ! ! D11 D(13,1,5,12) 13.0038 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) -47.6931 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,12) -169.4812 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -169.3054 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 68.9065 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -92.8981 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,11) 87.1019 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,10) 63.5179 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,15) -175.1964 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) -57.6425 calculate D2E/DX2 analytically ! ! D25 D(7,3,11,10) -175.1466 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,15) -53.8609 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,16) 63.693 calculate D2E/DX2 analytically ! ! D28 D(8,3,11,10) -57.709 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,15) 63.5767 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,16) -178.8694 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,11) 84.8532 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) -95.1468 calculate D2E/DX2 analytically ! ! D33 D(5,9,10,11) 109.6035 calculate D2E/DX2 analytically ! ! D34 D(5,9,10,14) -70.3965 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(13,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(13,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,3) -88.3326 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,3) 91.6674 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344519 0.794183 0.000000 2 6 0 -3.352779 -0.509381 -0.478089 3 6 0 -3.371028 -1.638762 0.329429 4 1 0 -3.330349 1.633940 -0.666562 5 1 0 -3.352113 0.998906 1.054257 6 1 0 -3.344497 -0.653789 -1.543927 7 1 0 -3.376761 -2.625630 -0.089802 8 1 0 -3.379946 -1.555577 1.400142 9 6 0 -1.047312 0.642682 0.314075 10 6 0 -1.047312 -0.584963 0.962771 11 6 0 -1.047312 -1.812608 0.314075 12 1 0 -1.047312 1.564382 0.861948 13 1 0 -1.047312 0.704009 -0.758150 14 1 0 -1.047312 -0.584963 2.038379 15 1 0 -1.047312 -2.734308 0.861948 16 1 0 -1.047312 -1.873935 -0.758150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388495 0.000000 3 C 2.455290 1.388495 0.000000 4 H 1.072239 2.151708 3.421144 0.000000 5 H 1.073977 2.150120 2.735512 1.834383 0.000000 6 H 2.116681 1.075608 2.116681 2.450240 3.079289 7 H 3.421144 2.151708 1.072239 4.298690 3.800887 8 H 2.735512 2.150120 1.073977 3.800887 2.577944 9 C 2.323522 2.696285 3.256513 2.675163 2.446809 10 C 2.847127 2.719737 2.628930 3.576382 2.798056 11 C 3.488719 2.764254 2.330261 4.248834 3.710066 12 H 2.571638 3.378072 3.992914 2.748352 2.380935 13 H 2.420761 2.620291 3.474343 2.466864 2.946844 14 H 3.366629 3.413722 3.070938 4.177618 2.964666 15 H 4.297716 3.472920 2.623634 5.160444 4.391580 16 H 3.601501 2.693625 2.576391 4.186386 4.104893 6 7 8 9 10 6 H 0.000000 7 H 2.450240 0.000000 8 H 3.079289 1.834383 0.000000 9 C 3.226464 4.033772 3.384238 0.000000 10 C 3.400784 3.270866 2.564092 1.388495 0.000000 11 C 3.173655 2.500091 2.585883 2.455290 1.388495 12 H 3.998197 4.887572 3.932554 1.072239 2.151708 13 H 2.781748 4.118193 3.899377 1.073977 2.150120 14 H 4.256138 3.757634 2.605882 2.116681 1.075608 15 H 3.923499 2.518724 2.668378 3.421144 2.151708 16 H 2.717215 2.537335 3.193863 2.735512 2.150120 11 12 13 14 15 11 C 0.000000 12 H 3.421144 0.000000 13 H 2.735512 1.834383 0.000000 14 H 2.116681 2.450240 3.079289 0.000000 15 H 1.072239 4.298690 3.800887 2.450240 0.000000 16 H 1.073977 3.800887 2.577944 3.079289 1.834383 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 -1.670945 0.509043 0.177504 2 6 0 -1.133757 -0.655185 -0.355339 3 6 0 -0.340172 -1.546759 0.354053 4 1 0 -2.278782 1.165640 -0.413353 5 1 0 -1.492286 0.785726 1.199734 6 1 0 -1.346324 -0.881229 -1.385218 7 1 0 0.051118 -2.433632 -0.104252 8 1 0 -0.095035 -1.372774 1.385104 9 6 0 0.353549 1.587833 -0.191807 10 6 0 1.169019 0.605824 0.354625 11 6 0 1.626451 -0.506557 -0.339120 12 1 0 0.026905 2.429108 0.387205 13 1 0 0.025857 1.532399 -1.213067 14 1 0 1.465850 0.713910 1.382798 15 1 0 2.255484 -1.237723 0.129291 16 1 0 1.362346 -0.666616 -1.367739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4838591 3.6818627 2.3545822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5719403845 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724440. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.578690633 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700700. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-02 8.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 6.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-10 5.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.41D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18003 -11.17265 -11.17087 -11.16225 -11.15845 Alpha occ. eigenvalues -- -11.15792 -1.08825 -1.03298 -0.94021 -0.87824 Alpha occ. eigenvalues -- -0.75819 -0.75324 -0.65302 -0.64131 -0.60890 Alpha occ. eigenvalues -- -0.58336 -0.53896 -0.52203 -0.50099 -0.49942 Alpha occ. eigenvalues -- -0.47557 -0.30759 -0.26385 Alpha virt. eigenvalues -- 0.11091 0.20150 0.26899 0.27604 0.28106 Alpha virt. eigenvalues -- 0.30114 0.33366 0.33506 0.36826 0.37440 Alpha virt. eigenvalues -- 0.38506 0.39178 0.42260 0.52761 0.55276 Alpha virt. eigenvalues -- 0.58369 0.60433 0.87806 0.88625 0.90664 Alpha virt. eigenvalues -- 0.94423 0.97716 1.01674 1.04357 1.04977 Alpha virt. eigenvalues -- 1.05376 1.07864 1.09204 1.14580 1.16760 Alpha virt. eigenvalues -- 1.21185 1.29482 1.30886 1.31912 1.34979 Alpha virt. eigenvalues -- 1.36041 1.37275 1.40999 1.41335 1.43000 Alpha virt. eigenvalues -- 1.48291 1.55927 1.60243 1.62933 1.72309 Alpha virt. eigenvalues -- 1.77387 1.79517 2.11279 2.12601 2.24540 Alpha virt. eigenvalues -- 2.64804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305047 0.451065 -0.092662 0.391681 0.397668 -0.038568 2 C 0.451065 5.289899 0.453677 -0.046857 -0.050486 0.403981 3 C -0.092662 0.453677 5.324120 0.002318 0.001577 -0.038258 4 H 0.391681 -0.046857 0.002318 0.458533 -0.020908 -0.001289 5 H 0.397668 -0.050486 0.001577 -0.020908 0.453492 0.001840 6 H -0.038568 0.403981 -0.038258 -0.001289 0.001840 0.455039 7 H 0.002315 -0.046346 0.391864 -0.000044 0.000010 -0.001291 8 H 0.001396 -0.050721 0.397954 0.000013 0.001460 0.001861 9 C 0.054096 -0.043933 -0.019613 -0.002668 -0.008711 0.000372 10 C -0.026849 -0.064840 -0.051988 0.000525 -0.001767 0.000463 11 C -0.009513 -0.033648 0.063412 0.000014 0.000159 0.000001 12 H -0.004071 0.000564 0.000115 -0.000183 -0.000633 -0.000004 13 H -0.010491 -0.004237 0.000395 -0.000356 0.000618 0.000316 14 H 0.000289 0.000427 -0.000115 -0.000002 0.000268 0.000005 15 H 0.000016 0.000526 -0.002741 0.000000 0.000000 -0.000003 16 H 0.000204 -0.001988 -0.007441 0.000000 0.000010 0.000543 7 8 9 10 11 12 1 C 0.002315 0.001396 0.054096 -0.026849 -0.009513 -0.004071 2 C -0.046346 -0.050721 -0.043933 -0.064840 -0.033648 0.000564 3 C 0.391864 0.397954 -0.019613 -0.051988 0.063412 0.000115 4 H -0.000044 0.000013 -0.002668 0.000525 0.000014 -0.000183 5 H 0.000010 0.001460 -0.008711 -0.001767 0.000159 -0.000633 6 H -0.001291 0.001861 0.000372 0.000463 0.000001 -0.000004 7 H 0.455578 -0.020619 0.000105 0.000241 -0.004698 0.000000 8 H -0.020619 0.458809 0.000486 -0.003547 -0.008229 -0.000001 9 C 0.000105 0.000486 5.327418 0.456510 -0.092360 0.393970 10 C 0.000241 -0.003547 0.456510 5.293924 0.447053 -0.047163 11 C -0.004698 -0.008229 -0.092360 0.447053 5.300872 0.002352 12 H 0.000000 -0.000001 0.393970 -0.047163 0.002352 0.461100 13 H -0.000002 0.000015 0.401172 -0.051762 0.001523 -0.021023 14 H -0.000002 0.000479 -0.037340 0.404200 -0.039441 -0.001378 15 H -0.000383 -0.000017 0.002306 -0.046252 0.389613 -0.000045 16 H -0.000259 0.000483 0.001518 -0.049524 0.395084 0.000010 13 14 15 16 1 C -0.010491 0.000289 0.000016 0.000204 2 C -0.004237 0.000427 0.000526 -0.001988 3 C 0.000395 -0.000115 -0.002741 -0.007441 4 H -0.000356 -0.000002 0.000000 0.000000 5 H 0.000618 0.000268 0.000000 0.000010 6 H 0.000316 0.000005 -0.000003 0.000543 7 H -0.000002 -0.000002 -0.000383 -0.000259 8 H 0.000015 0.000479 -0.000017 0.000483 9 C 0.401172 -0.037340 0.002306 0.001518 10 C -0.051762 0.404200 -0.046252 -0.049524 11 C 0.001523 -0.039441 0.389613 0.395084 12 H -0.021023 -0.001378 -0.000045 0.000010 13 H 0.460648 0.001856 0.000013 0.001460 14 H 0.001856 0.454497 -0.001244 0.001840 15 H 0.000013 -0.001244 0.453720 -0.020844 16 H 0.001460 0.001840 -0.020844 0.453414 Mulliken charges: 1 1 C -0.421622 2 C -0.257082 3 C -0.422612 4 H 0.219225 5 H 0.225402 6 H 0.214991 7 H 0.223531 8 H 0.220178 9 C -0.433329 10 C -0.259223 11 C -0.412194 12 H 0.216390 13 H 0.219855 14 H 0.215661 15 H 0.225336 16 H 0.225492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023005 2 C -0.042091 3 C 0.021098 9 C 0.002916 10 C -0.043562 11 C 0.038634 APT charges: 1 1 C -0.842447 2 C -0.508841 3 C -0.833441 4 H 0.530111 5 H 0.348188 6 H 0.465017 7 H 0.499462 8 H 0.345041 9 C -0.857857 10 C -0.511794 11 C -0.820354 12 H 0.501906 13 H 0.336965 14 H 0.468831 15 H 0.530439 16 H 0.348772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035852 2 C -0.043824 3 C 0.011062 9 C -0.018985 10 C -0.042963 11 C 0.058858 Electronic spatial extent (au): = 591.8673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1153 Y= -0.2274 Z= -0.0048 Tot= 0.2550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6990 YY= -38.7766 ZZ= -36.3445 XY= -5.3134 XZ= 1.9780 YZ= 1.4351 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4257 YY= 0.4968 ZZ= 2.9289 XY= -5.3134 XZ= 1.9780 YZ= 1.4351 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9076 YYY= -1.1905 ZZZ= 0.0069 XYY= 0.0145 XXY= -0.3399 XXZ= -0.3235 XZZ= -0.0942 YZZ= 0.0786 YYZ= 0.3324 XYZ= 0.2277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3439 YYYY= -326.0253 ZZZZ= -91.7161 XXXY= -26.5403 XXXZ= 12.3382 YYYX= -21.1058 YYYZ= 8.7880 ZZZX= 3.9158 ZZZY= 2.9959 XXYY= -124.1150 XXZZ= -79.4831 YYZZ= -69.9412 XXYZ= 1.2528 YYXZ= 3.8919 ZZXY= -2.6573 N-N= 2.275719403845D+02 E-N=-9.932399181113D+02 KE= 2.310351550465D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.751 -5.942 75.915 -2.573 -0.751 48.926 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 0.038409079 -0.025372737 0.001946956 2 6 -0.052977325 0.002056720 0.007808931 3 6 0.037287767 0.010137558 -0.015491818 4 1 -0.004319438 -0.000279243 0.000295902 5 1 -0.015230818 -0.000009953 -0.002983233 6 1 0.000885118 -0.000092414 -0.000124997 7 1 -0.011297796 0.000451264 0.000032571 8 1 -0.010486742 -0.001043887 -0.002829457 9 6 -0.032965239 -0.014330532 0.003098790 10 6 0.051633657 0.007214216 -0.008187504 11 6 -0.042693468 0.021714144 0.010952109 12 1 0.008422615 -0.000524147 -0.000384138 13 1 0.016639536 0.000588587 0.003432624 14 1 -0.000715965 -0.000466569 0.000041636 15 1 0.006913372 0.000333372 -0.000075682 16 1 0.010495645 -0.000376380 0.002467309 ------------------------------------------------------------------- Cartesian Forces: Max 0.052977325 RMS 0.017237052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021181564 RMS 0.005953857 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04582 0.00680 0.00870 0.00918 0.01343 Eigenvalues --- 0.01413 0.01853 0.02011 0.02199 0.02258 Eigenvalues --- 0.02529 0.03268 0.03556 0.04111 0.04720 Eigenvalues --- 0.06053 0.06232 0.06599 0.06821 0.06997 Eigenvalues --- 0.07585 0.08083 0.09012 0.12174 0.13848 Eigenvalues --- 0.14819 0.15031 0.17323 0.32490 0.32956 Eigenvalues --- 0.36671 0.37979 0.38851 0.39010 0.39808 Eigenvalues --- 0.39851 0.40331 0.40377 0.40513 0.43490 Eigenvalues --- 0.48052 0.53974 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 D19 1 0.57263 -0.39042 0.17549 0.16284 0.15343 D16 A22 A8 D36 A18 1 0.15276 0.14982 0.14661 0.14293 -0.13183 RFO step: Lambda0=2.744779899D-05 Lambda=-3.22781572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.04611628 RMS(Int)= 0.00235595 Iteration 2 RMS(Cart)= 0.00195291 RMS(Int)= 0.00176063 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00176063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62388 -0.01542 0.00000 -0.01404 -0.01385 2.61002 R2 2.02624 -0.00046 0.00000 0.00058 0.00058 2.02682 R3 2.02952 -0.00181 0.00000 -0.00699 -0.00655 2.02297 R4 4.39082 -0.00002 0.00000 -0.11938 -0.11830 4.27252 R5 4.57457 0.00551 0.00000 0.04704 0.04605 4.62063 R6 2.62388 -0.01884 0.00000 -0.02768 -0.02814 2.59574 R7 2.03260 0.00014 0.00000 -0.00021 -0.00021 2.03239 R8 2.02624 -0.00037 0.00000 -0.00008 -0.00008 2.02616 R9 2.02952 -0.00281 0.00000 -0.00459 -0.00459 2.02494 R10 4.40355 0.00497 0.00000 -0.07349 -0.07319 4.33037 R11 4.62380 0.00006 0.00000 -0.02697 -0.02699 4.59681 R12 4.49932 0.00654 0.00000 0.09583 0.09511 4.59443 R13 2.62388 -0.02118 0.00000 -0.01883 -0.01843 2.60544 R14 2.02624 -0.00262 0.00000 -0.00269 -0.00259 2.02364 R15 2.02952 -0.00347 0.00000 -0.00681 -0.00615 2.02337 R16 2.62388 -0.01627 0.00000 -0.02499 -0.02526 2.59862 R17 2.03260 0.00004 0.00000 -0.00052 -0.00052 2.03208 R18 2.02624 -0.00033 0.00000 -0.00008 -0.00008 2.02616 R19 2.02952 -0.00244 0.00000 -0.00456 -0.00456 2.02497 A1 2.11918 -0.00402 0.00000 -0.01531 -0.01821 2.10097 A2 2.11404 0.00559 0.00000 0.02127 0.01640 2.13044 A3 1.56201 0.00857 0.00000 0.08578 0.08579 1.64780 A4 1.43320 0.00652 0.00000 0.06513 0.06507 1.49827 A5 2.04997 -0.00157 0.00000 -0.00596 -0.00891 2.04106 A6 1.69313 -0.00074 0.00000 0.00739 0.00710 1.70023 A7 1.39178 0.00033 0.00000 0.01678 0.01806 1.40984 A8 1.89784 -0.00089 0.00000 0.04462 0.04310 1.94094 A9 2.16936 -0.00204 0.00000 -0.01559 -0.01903 2.15034 A10 2.05691 0.00109 0.00000 0.00369 0.00361 2.06052 A11 2.05691 0.00095 0.00000 0.01190 0.01168 2.06859 A12 2.11918 -0.00004 0.00000 0.00590 0.00058 2.11976 A13 2.11404 0.00032 0.00000 -0.00445 -0.00779 2.10626 A14 1.61455 -0.00016 0.00000 0.02801 0.02885 1.64340 A15 2.04997 -0.00028 0.00000 -0.00145 -0.00599 2.04397 A16 1.50484 0.01272 0.00000 0.11308 0.11176 1.61660 A17 1.59143 -0.00081 0.00000 0.01093 0.01127 1.60270 A18 1.52993 0.00054 0.00000 -0.04903 -0.04803 1.48190 A19 1.69189 0.00006 0.00000 0.01902 0.01916 1.71105 A20 1.58382 0.00404 0.00000 0.05574 0.05651 1.64033 A21 1.55819 -0.00032 0.00000 0.00197 0.00294 1.56112 A22 1.86889 0.00291 0.00000 0.08669 0.08659 1.95548 A23 2.11918 -0.00359 0.00000 -0.01435 -0.01756 2.10161 A24 2.11404 0.00176 0.00000 0.00689 0.00141 2.11546 A25 2.04997 0.00183 0.00000 0.00746 0.00231 2.05227 A26 2.16936 -0.00478 0.00000 -0.02384 -0.02727 2.14210 A27 2.05691 0.00286 0.00000 0.01244 0.01206 2.06897 A28 2.05691 0.00192 0.00000 0.01140 0.01091 2.06782 A29 1.50170 0.01060 0.00000 0.09125 0.09226 1.59397 A30 1.63160 0.00204 0.00000 0.03710 0.03571 1.66731 A31 1.58163 -0.00064 0.00000 0.01729 0.01785 1.59949 A32 2.11918 -0.00009 0.00000 0.00525 0.00047 2.11964 A33 2.11404 0.00025 0.00000 -0.00390 -0.00906 2.10499 A34 2.04997 -0.00015 0.00000 -0.00136 -0.00400 2.04596 D1 3.14159 0.00002 0.00000 -0.01017 -0.01075 3.13084 D2 0.00000 0.00667 0.00000 0.08453 0.08348 0.08348 D3 0.00000 -0.00920 0.00000 -0.17157 -0.17236 -0.17236 D4 3.14159 -0.00255 0.00000 -0.07687 -0.07812 3.06347 D5 1.43272 -0.00408 0.00000 -0.07048 -0.06923 1.36350 D6 -1.70887 0.00257 0.00000 0.02421 0.02501 -1.68386 D7 1.87050 -0.00617 0.00000 -0.08015 -0.07957 1.79093 D8 -1.27109 0.00048 0.00000 0.01455 0.01466 -1.25643 D9 1.83341 0.00783 0.00000 0.12625 0.12693 1.96034 D10 -1.30819 -0.00104 0.00000 -0.02897 -0.02942 -1.33761 D11 0.22696 -0.00161 0.00000 0.01144 0.01063 0.23759 D12 -0.83240 -0.00563 0.00000 -0.04032 -0.04072 -0.87312 D13 -2.95800 -0.00262 0.00000 -0.03597 -0.03549 -2.99349 D14 -2.95494 -0.00272 0.00000 -0.03727 -0.03759 -2.99253 D15 1.20264 0.00030 0.00000 -0.03291 -0.03236 1.17028 D16 3.14159 -0.00102 0.00000 -0.00861 -0.00883 3.13277 D17 0.00000 0.01276 0.00000 0.17052 0.17006 0.17006 D18 -1.62138 0.01379 0.00000 0.14106 0.14022 -1.48116 D19 0.00000 -0.00767 0.00000 -0.10330 -0.10347 -0.10347 D20 3.14159 0.00611 0.00000 0.07583 0.07542 -3.06617 D21 1.52022 0.00714 0.00000 0.04636 0.04557 1.56579 D22 1.10860 -0.00020 0.00000 -0.01485 -0.01805 1.09055 D23 -3.05775 -0.00007 0.00000 -0.00855 -0.00958 -3.06733 D24 -1.00605 -0.00018 0.00000 -0.00700 -0.00956 -1.01562 D25 -3.05688 -0.00009 0.00000 -0.00911 -0.00982 -3.06670 D26 -0.94005 0.00004 0.00000 -0.00281 -0.00135 -0.94139 D27 1.11165 -0.00007 0.00000 -0.00126 -0.00133 1.11032 D28 -1.00721 -0.00046 0.00000 -0.01251 -0.01308 -1.02029 D29 1.10962 -0.00033 0.00000 -0.00621 -0.00460 1.10502 D30 -3.12186 -0.00044 0.00000 -0.00466 -0.00459 -3.12645 D31 1.48097 -0.00769 0.00000 -0.09243 -0.09206 1.38891 D32 -1.66062 -0.00030 0.00000 0.00895 0.00899 -1.65164 D33 1.91294 -0.00825 0.00000 -0.09368 -0.09366 1.81928 D34 -1.22865 -0.00086 0.00000 0.00771 0.00738 -1.22127 D35 3.14159 -0.00350 0.00000 -0.01704 -0.01691 3.12468 D36 0.00000 0.00389 0.00000 0.08435 0.08414 0.08414 D37 0.00000 -0.01185 0.00000 -0.19909 -0.19924 -0.19924 D38 3.14159 -0.00446 0.00000 -0.09770 -0.09820 3.04340 D39 -1.54169 0.00746 0.00000 0.09616 0.09520 -1.44649 D40 3.14159 -0.00140 0.00000 -0.00267 -0.00319 3.13840 D41 0.00000 0.01311 0.00000 0.17206 0.17137 0.17137 D42 1.59990 0.00007 0.00000 -0.00522 -0.00578 1.59412 D43 0.00000 -0.00880 0.00000 -0.10405 -0.10417 -0.10417 D44 3.14159 0.00572 0.00000 0.07067 0.07039 -3.07120 Item Value Threshold Converged? Maximum Force 0.021182 0.000450 NO RMS Force 0.005954 0.000300 NO Maximum Displacement 0.156610 0.001800 NO RMS Displacement 0.045812 0.001200 NO Predicted change in Energy=-2.130393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298628 0.749449 0.019010 2 6 0 -3.399196 -0.530089 -0.491168 3 6 0 -3.371213 -1.657149 0.293526 4 1 0 -3.315864 1.597811 -0.636994 5 1 0 -3.347662 0.947769 1.069845 6 1 0 -3.415234 -0.648750 -1.559976 7 1 0 -3.459636 -2.637368 -0.131861 8 1 0 -3.424074 -1.581534 1.361097 9 6 0 -1.058196 0.647093 0.304913 10 6 0 -1.004673 -0.554061 0.979666 11 6 0 -1.082942 -1.769587 0.341427 12 1 0 -1.009256 1.572750 0.841120 13 1 0 -0.982529 0.687714 -0.762360 14 1 0 -0.992491 -0.539328 2.054829 15 1 0 -1.036197 -2.691661 0.886585 16 1 0 -1.032697 -1.828873 -0.727318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381164 0.000000 3 C 2.423291 1.373605 0.000000 4 H 1.072547 2.134518 3.385808 0.000000 5 H 1.070509 2.150228 2.718239 1.826709 0.000000 6 H 2.112287 1.075495 2.110515 2.430804 3.077239 7 H 3.393997 2.138546 1.072195 4.267619 3.782835 8 H 2.692659 2.130033 1.071550 3.756636 2.547163 9 C 2.260919 2.738573 3.264921 2.624523 2.432526 10 C 2.807887 2.810279 2.699648 3.547640 2.784461 11 C 3.370276 2.755830 2.291532 4.157237 3.611589 12 H 2.568057 3.450904 4.038681 2.739688 2.431267 13 H 2.445131 2.719718 3.509855 2.507677 3.003075 14 H 3.335232 3.503486 3.163863 4.148655 2.954400 15 H 4.208625 3.486311 2.621876 5.090948 4.315311 16 H 3.512719 2.709783 2.557395 4.118637 4.037152 6 7 8 9 10 6 H 0.000000 7 H 2.448690 0.000000 8 H 3.066403 1.828927 0.000000 9 C 3.273018 4.092111 3.417555 0.000000 10 C 3.502792 3.406244 2.656067 1.378742 0.000000 11 C 3.211104 2.574047 2.560467 2.417083 1.375128 12 H 4.060672 4.967509 4.006399 1.070866 2.131324 13 H 2.887971 4.194014 3.952176 1.070723 2.139428 14 H 4.352984 3.907709 2.734969 2.115211 1.075333 15 H 3.977306 2.629303 2.675725 3.389116 2.139858 16 H 2.786124 2.626455 3.184547 2.682640 2.130663 11 12 13 14 15 11 C 0.000000 12 H 3.380287 0.000000 13 H 2.695693 1.831708 0.000000 14 H 2.111271 2.436030 3.072831 0.000000 15 H 1.072195 4.264739 3.760595 2.449335 0.000000 16 H 1.071567 3.745876 2.517331 3.066738 1.830054 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 -1.381720 0.952240 0.201469 2 6 0 -1.324450 -0.318821 -0.335873 3 6 0 -0.786223 -1.393253 0.329482 4 1 0 -1.803480 1.761078 -0.362673 5 1 0 -1.150473 1.145989 1.228589 6 1 0 -1.640258 -0.451798 -1.355320 7 1 0 -0.763479 -2.370257 -0.111594 8 1 0 -0.523886 -1.319088 1.365773 9 6 0 0.793320 1.412889 -0.209331 10 6 0 1.338946 0.271579 0.338970 11 6 0 1.361893 -0.933628 -0.322790 12 1 0 0.781497 2.328701 0.345558 13 1 0 0.524166 1.456976 -1.244734 14 1 0 1.678110 0.303015 1.358931 15 1 0 1.794335 -1.808000 0.122261 16 1 0 1.092866 -0.992641 -1.358356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5287381 3.7043602 2.3633613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3769553014 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988873 0.000491 -0.006857 0.148605 Ang= 17.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724515. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599793956 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0019 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 0.032156863 -0.009477790 -0.000943980 2 6 -0.033403576 0.003671359 0.003030916 3 6 0.027253438 -0.000466957 -0.007121106 4 1 -0.003379486 0.000971740 0.001143236 5 1 -0.012353452 -0.000661750 -0.000641751 6 1 0.000595484 -0.000224836 -0.000043922 7 1 -0.005882740 0.000200846 0.000397501 8 1 -0.006656860 -0.001249994 -0.000793144 9 6 -0.028045209 -0.002183408 0.001352551 10 6 0.031654184 0.001549891 -0.003323479 11 6 -0.029300221 0.006870418 0.006734211 12 1 0.006159393 0.001855681 -0.001427869 13 1 0.011217401 0.000807538 0.001263048 14 1 -0.000720707 0.000011004 0.000054301 15 1 0.004053305 -0.000235971 -0.000497625 16 1 0.006652183 -0.001437771 0.000817112 ------------------------------------------------------------------- Cartesian Forces: Max 0.033403576 RMS 0.011457469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008496318 RMS 0.002786196 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04577 0.00674 0.00913 0.01008 0.01352 Eigenvalues --- 0.01412 0.01861 0.01983 0.02194 0.02256 Eigenvalues --- 0.02531 0.03259 0.03548 0.04094 0.04705 Eigenvalues --- 0.06047 0.06224 0.06582 0.06775 0.06969 Eigenvalues --- 0.07543 0.08006 0.08962 0.12103 0.13828 Eigenvalues --- 0.14730 0.14945 0.17206 0.32444 0.32909 Eigenvalues --- 0.36629 0.37941 0.38845 0.39010 0.39807 Eigenvalues --- 0.39851 0.40331 0.40376 0.40514 0.43455 Eigenvalues --- 0.48056 0.54150 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 0.57260 -0.39445 0.17251 0.16593 0.15250 D16 D19 A8 D36 A18 1 0.15111 0.14927 0.14456 0.14148 -0.12992 RFO step: Lambda0=3.351461932D-06 Lambda=-1.89299510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.03050925 RMS(Int)= 0.00181036 Iteration 2 RMS(Cart)= 0.00139342 RMS(Int)= 0.00134189 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00134189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61002 -0.00264 0.00000 -0.00101 -0.00114 2.60888 R2 2.02682 0.00012 0.00000 0.00087 0.00087 2.02769 R3 2.02297 -0.00031 0.00000 -0.00144 -0.00143 2.02154 R4 4.27252 -0.00324 0.00000 -0.13786 -0.13803 4.13449 R5 4.62063 0.00252 0.00000 0.01226 0.01190 4.63253 R6 2.59574 -0.00269 0.00000 0.00391 0.00385 2.59959 R7 2.03239 0.00006 0.00000 -0.00051 -0.00051 2.03189 R8 2.02616 0.00014 0.00000 0.00094 0.00094 2.02710 R9 2.02494 -0.00055 0.00000 -0.00046 -0.00046 2.02448 R10 4.33037 -0.00095 0.00000 -0.15047 -0.15061 4.17976 R11 4.59681 -0.00061 0.00000 -0.02271 -0.02198 4.57483 R12 4.59443 0.00418 0.00000 0.08801 0.08764 4.68207 R13 2.60544 -0.00314 0.00000 0.00159 0.00166 2.60711 R14 2.02364 -0.00023 0.00000 0.00145 0.00168 2.02533 R15 2.02337 -0.00071 0.00000 0.00010 0.00051 2.02388 R16 2.59862 -0.00269 0.00000 0.00266 0.00280 2.60142 R17 2.03208 0.00005 0.00000 -0.00035 -0.00035 2.03173 R18 2.02616 0.00013 0.00000 0.00087 0.00087 2.02703 R19 2.02497 -0.00042 0.00000 -0.00042 -0.00042 2.02455 A1 2.10097 -0.00119 0.00000 -0.00331 -0.00544 2.09553 A2 2.13044 0.00122 0.00000 -0.00959 -0.01383 2.11661 A3 1.64780 0.00440 0.00000 0.05923 0.05967 1.70747 A4 1.49827 0.00356 0.00000 0.04137 0.04206 1.54034 A5 2.04106 -0.00095 0.00000 -0.00717 -0.01032 2.03074 A6 1.70023 0.00018 0.00000 0.01259 0.01183 1.71206 A7 1.40984 0.00074 0.00000 0.02498 0.02533 1.43517 A8 1.94094 0.00096 0.00000 0.05875 0.05842 1.99936 A9 2.15034 -0.00082 0.00000 -0.01789 -0.02086 2.12948 A10 2.06052 0.00033 0.00000 0.00598 0.00586 2.06638 A11 2.06859 0.00015 0.00000 0.00514 0.00510 2.07369 A12 2.11976 0.00009 0.00000 -0.00437 -0.00834 2.11142 A13 2.10626 -0.00058 0.00000 -0.00991 -0.01266 2.09360 A14 1.64340 0.00097 0.00000 0.03917 0.03978 1.68318 A15 2.04397 -0.00073 0.00000 -0.00845 -0.01155 2.03242 A16 1.61660 0.00582 0.00000 0.07334 0.07307 1.68967 A17 1.60270 0.00022 0.00000 0.01788 0.01791 1.62061 A18 1.48190 -0.00119 0.00000 -0.06547 -0.06520 1.41670 A19 1.71105 0.00059 0.00000 0.02064 0.02068 1.73173 A20 1.64033 0.00252 0.00000 0.04466 0.04458 1.68491 A21 1.56112 0.00016 0.00000 0.00129 0.00239 1.56351 A22 1.95548 0.00310 0.00000 0.08045 0.08039 2.03587 A23 2.10161 -0.00126 0.00000 -0.00690 -0.00909 2.09252 A24 2.11546 0.00026 0.00000 -0.00955 -0.01406 2.10140 A25 2.05227 -0.00008 0.00000 -0.00812 -0.01242 2.03985 A26 2.14210 -0.00137 0.00000 -0.01636 -0.01914 2.12296 A27 2.06897 0.00056 0.00000 0.00473 0.00443 2.07341 A28 2.06782 0.00042 0.00000 0.00407 0.00375 2.07158 A29 1.59397 0.00494 0.00000 0.07039 0.07084 1.66481 A30 1.66731 0.00157 0.00000 0.03270 0.03227 1.69958 A31 1.59949 0.00053 0.00000 0.02172 0.02213 1.62162 A32 2.11964 0.00012 0.00000 -0.00349 -0.00688 2.11277 A33 2.10499 -0.00067 0.00000 -0.00938 -0.01302 2.09196 A34 2.04596 -0.00067 0.00000 -0.00858 -0.01072 2.03525 D1 3.13084 -0.00026 0.00000 -0.01483 -0.01474 3.11610 D2 0.08348 0.00394 0.00000 0.07003 0.06991 0.15339 D3 -0.17236 -0.00727 0.00000 -0.16578 -0.16526 -0.33761 D4 3.06347 -0.00307 0.00000 -0.08093 -0.08060 2.98287 D5 1.36350 -0.00293 0.00000 -0.06529 -0.06451 1.29899 D6 -1.68386 0.00126 0.00000 0.01956 0.02015 -1.66371 D7 1.79093 -0.00359 0.00000 -0.07058 -0.07080 1.72013 D8 -1.25643 0.00061 0.00000 0.01428 0.01386 -1.24257 D9 1.96034 0.00563 0.00000 0.11214 0.11139 2.07173 D10 -1.33761 -0.00119 0.00000 -0.03356 -0.03337 -1.37098 D11 0.23759 -0.00019 0.00000 0.02327 0.02270 0.26029 D12 -0.87312 -0.00201 0.00000 -0.02991 -0.02972 -0.90284 D13 -2.99349 -0.00135 0.00000 -0.03562 -0.03499 -3.02848 D14 -2.99253 -0.00171 0.00000 -0.04049 -0.04011 -3.03264 D15 1.17028 -0.00104 0.00000 -0.04620 -0.04538 1.12490 D16 3.13277 -0.00049 0.00000 -0.00486 -0.00458 3.12818 D17 0.17006 0.00776 0.00000 0.14870 0.14816 0.31823 D18 -1.48116 0.00699 0.00000 0.10545 0.10540 -1.37576 D19 -0.10347 -0.00470 0.00000 -0.09005 -0.08954 -0.19302 D20 -3.06617 0.00355 0.00000 0.06350 0.06320 -3.00298 D21 1.56579 0.00278 0.00000 0.02026 0.02044 1.58623 D22 1.09055 -0.00144 0.00000 -0.02245 -0.02425 1.06629 D23 -3.06733 -0.00054 0.00000 -0.01409 -0.01467 -3.08200 D24 -1.01562 -0.00102 0.00000 -0.01733 -0.01890 -1.03451 D25 -3.06670 -0.00059 0.00000 -0.01461 -0.01477 -3.08147 D26 -0.94139 0.00030 0.00000 -0.00625 -0.00518 -0.94658 D27 1.11032 -0.00018 0.00000 -0.00949 -0.00941 1.10091 D28 -1.02029 -0.00096 0.00000 -0.01751 -0.01792 -1.03821 D29 1.10502 -0.00007 0.00000 -0.00914 -0.00834 1.09668 D30 -3.12645 -0.00055 0.00000 -0.01238 -0.01257 -3.13902 D31 1.38891 -0.00450 0.00000 -0.07824 -0.07764 1.31127 D32 -1.65164 0.00010 0.00000 0.01019 0.01052 -1.64111 D33 1.81928 -0.00460 0.00000 -0.08043 -0.08062 1.73866 D34 -1.22127 0.00000 0.00000 0.00801 0.00754 -1.21372 D35 3.12468 -0.00145 0.00000 -0.01425 -0.01427 3.11042 D36 0.08414 0.00315 0.00000 0.07419 0.07390 0.15804 D37 -0.19924 -0.00850 0.00000 -0.17533 -0.17475 -0.37399 D38 3.04340 -0.00390 0.00000 -0.08689 -0.08659 2.95681 D39 -1.44649 0.00439 0.00000 0.08166 0.08135 -1.36514 D40 3.13840 -0.00054 0.00000 -0.00007 -0.00002 3.13838 D41 0.17137 0.00790 0.00000 0.14820 0.14749 0.31886 D42 1.59412 -0.00019 0.00000 -0.00668 -0.00669 1.58743 D43 -0.10417 -0.00512 0.00000 -0.08841 -0.08806 -0.19223 D44 -3.07120 0.00332 0.00000 0.05986 0.05945 -3.01175 Item Value Threshold Converged? Maximum Force 0.008496 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.092289 0.001800 NO RMS Displacement 0.030437 0.001200 NO Predicted change in Energy=-1.159375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254750 0.726175 0.032959 2 6 0 -3.422479 -0.535822 -0.501061 3 6 0 -3.340358 -1.671240 0.271257 4 1 0 -3.302062 1.589444 -0.602549 5 1 0 -3.358353 0.903170 1.082866 6 1 0 -3.455589 -0.638073 -1.570904 7 1 0 -3.485589 -2.643163 -0.158797 8 1 0 -3.434329 -1.601763 1.336173 9 6 0 -1.083587 0.653689 0.292966 10 6 0 -0.983595 -0.534449 0.987001 11 6 0 -1.131779 -1.751284 0.360575 12 1 0 -0.991868 1.585875 0.813812 13 1 0 -0.938387 0.675535 -0.767912 14 1 0 -0.961864 -0.506314 2.061558 15 1 0 -1.049271 -2.669537 0.908844 16 1 0 -1.036627 -1.818053 -0.704448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380561 0.000000 3 C 2.410750 1.375643 0.000000 4 H 1.073006 2.131093 3.375954 0.000000 5 H 1.069751 2.140943 2.699374 1.820649 0.000000 6 H 2.115156 1.075227 2.115247 2.433744 3.070404 7 H 3.382676 2.135887 1.072694 4.259760 3.759574 8 H 2.673932 2.124100 1.071309 3.736300 2.518854 9 C 2.187877 2.741502 3.240183 2.568894 2.420897 10 C 2.767221 2.857007 2.712732 3.523191 2.777663 11 C 3.279045 2.732594 2.211833 4.098560 3.539133 12 H 2.543511 3.484015 4.051983 2.709813 2.477645 13 H 2.451428 2.776565 3.515209 2.539593 3.055067 14 H 3.300238 3.552818 3.196790 4.119004 2.947480 15 H 4.142725 3.488938 2.579185 5.049583 4.257508 16 H 3.454987 2.716206 2.506139 4.093118 3.998744 6 7 8 9 10 6 H 0.000000 7 H 2.452617 0.000000 8 H 3.062719 1.822657 0.000000 9 C 3.281623 4.104015 3.420721 0.000000 10 C 3.558703 3.466915 2.695770 1.379621 0.000000 11 C 3.220239 2.570139 2.505172 2.406406 1.376610 12 H 4.086897 5.004935 4.049631 1.071757 2.127402 13 H 2.950706 4.227649 3.980326 1.070992 2.132094 14 H 4.408039 3.983126 2.799871 2.118570 1.075146 15 H 4.008286 2.660112 2.647877 3.379987 2.137527 16 H 2.827450 2.641204 3.155930 2.665811 2.124017 11 12 13 14 15 11 C 0.000000 12 H 3.370701 0.000000 13 H 2.683344 1.825768 0.000000 14 H 2.114750 2.436190 3.066467 0.000000 15 H 1.072658 4.256860 3.743436 2.452739 0.000000 16 H 1.071347 3.727444 2.496329 3.062195 1.824252 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 -1.178062 1.122803 0.219844 2 6 0 -1.385590 -0.131373 -0.318602 3 6 0 -0.950972 -1.275557 0.309365 4 1 0 -1.509745 1.996075 -0.308100 5 1 0 -0.956060 1.251497 1.258362 6 1 0 -1.750014 -0.200642 -1.327815 7 1 0 -1.131950 -2.242640 -0.118034 8 1 0 -0.704708 -1.253045 1.351742 9 6 0 0.958104 1.287732 -0.223328 10 6 0 1.389542 0.095852 0.321318 11 6 0 1.166438 -1.108155 -0.307687 12 1 0 1.121610 2.206245 0.304177 13 1 0 0.752593 1.361565 -1.271821 14 1 0 1.751909 0.090079 1.333541 15 1 0 1.508614 -2.029107 0.122845 16 1 0 0.920991 -1.127840 -1.350353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5667781 3.7748785 2.3910952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3200521030 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997421 -0.000575 -0.006517 0.071477 Ang= -8.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611023121 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0018 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 0.023171931 -0.003620856 -0.001639581 2 6 -0.019916093 0.002232708 0.002736176 3 6 0.018091797 -0.000700138 -0.004486340 4 1 -0.002583269 0.001128985 0.001052383 5 1 -0.008461358 -0.000001873 0.000221059 6 1 0.000574477 -0.000320114 -0.000073796 7 1 -0.002557698 -0.000253685 0.000351879 8 1 -0.004325714 -0.001476490 -0.000123148 9 6 -0.019189425 -0.000407855 0.001048684 10 6 0.018336549 -0.000518765 -0.002735174 11 6 -0.018999410 0.003223038 0.004559720 12 1 0.003935718 0.001926139 -0.001512615 13 1 0.006070584 0.001122145 0.000621613 14 1 -0.000708644 0.000094281 0.000130594 15 1 0.002285069 -0.000503261 -0.000433412 16 1 0.004275486 -0.001924257 0.000281959 ------------------------------------------------------------------- Cartesian Forces: Max 0.023171931 RMS 0.007377384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005121314 RMS 0.001649573 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04551 0.00670 0.00901 0.01146 0.01376 Eigenvalues --- 0.01414 0.01877 0.01989 0.02182 0.02258 Eigenvalues --- 0.02522 0.03236 0.03539 0.04053 0.04653 Eigenvalues --- 0.06034 0.06206 0.06545 0.06717 0.06902 Eigenvalues --- 0.07449 0.07961 0.08860 0.11935 0.13729 Eigenvalues --- 0.14497 0.14721 0.16932 0.32335 0.32765 Eigenvalues --- 0.36515 0.37833 0.38831 0.39009 0.39806 Eigenvalues --- 0.39850 0.40330 0.40373 0.40518 0.43397 Eigenvalues --- 0.48045 0.54280 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.57163 0.40144 -0.16895 -0.16592 -0.15569 D16 A8 D19 D36 D38 1 -0.14886 -0.14534 -0.14386 -0.13957 0.13043 RFO step: Lambda0=1.109970014D-05 Lambda=-1.03325585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.02632758 RMS(Int)= 0.00141608 Iteration 2 RMS(Cart)= 0.00110129 RMS(Int)= 0.00102539 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00102539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60888 0.00083 0.00000 0.00335 0.00324 2.61212 R2 2.02769 0.00040 0.00000 0.00177 0.00177 2.02946 R3 2.02154 0.00043 0.00000 0.00281 0.00291 2.02444 R4 4.13449 -0.00349 0.00000 -0.14148 -0.14171 3.99277 R5 4.63253 0.00064 0.00000 -0.02437 -0.02437 4.60815 R6 2.59959 0.00036 0.00000 0.00984 0.00988 2.60947 R7 2.03189 0.00009 0.00000 0.00002 0.00002 2.03191 R8 2.02710 0.00044 0.00000 0.00216 0.00216 2.02926 R9 2.02448 0.00016 0.00000 0.00164 0.00164 2.02613 R10 4.17976 -0.00287 0.00000 -0.17945 -0.17968 4.00008 R11 4.57483 -0.00031 0.00000 -0.01429 -0.01382 4.56101 R12 4.68207 0.00238 0.00000 0.07298 0.07282 4.75489 R13 2.60711 0.00107 0.00000 0.00593 0.00590 2.61301 R14 2.02533 0.00055 0.00000 0.00329 0.00333 2.02865 R15 2.02388 0.00012 0.00000 0.00252 0.00262 2.02650 R16 2.60142 0.00001 0.00000 0.00827 0.00839 2.60980 R17 2.03173 0.00012 0.00000 0.00029 0.00029 2.03203 R18 2.02703 0.00039 0.00000 0.00210 0.00210 2.02913 R19 2.02455 0.00022 0.00000 0.00160 0.00160 2.02616 A1 2.09553 -0.00012 0.00000 -0.00233 -0.00425 2.09128 A2 2.11661 -0.00018 0.00000 -0.01920 -0.02264 2.09398 A3 1.70747 0.00192 0.00000 0.04065 0.04091 1.74838 A4 1.54034 0.00180 0.00000 0.02751 0.02809 1.56843 A5 2.03074 -0.00088 0.00000 -0.01515 -0.01831 2.01243 A6 1.71206 0.00047 0.00000 0.01850 0.01821 1.73028 A7 1.43517 0.00062 0.00000 0.02738 0.02755 1.46272 A8 1.99936 0.00137 0.00000 0.06597 0.06622 2.06558 A9 2.12948 -0.00016 0.00000 -0.01463 -0.01707 2.11241 A10 2.06638 0.00007 0.00000 0.00308 0.00274 2.06913 A11 2.07369 -0.00030 0.00000 -0.00086 -0.00100 2.07269 A12 2.11142 0.00021 0.00000 -0.00810 -0.01066 2.10076 A13 2.09360 -0.00066 0.00000 -0.01123 -0.01368 2.07992 A14 1.68318 0.00110 0.00000 0.04311 0.04340 1.72658 A15 2.03242 -0.00082 0.00000 -0.01689 -0.01901 2.01341 A16 1.68967 0.00226 0.00000 0.04298 0.04300 1.73267 A17 1.62061 0.00057 0.00000 0.02583 0.02586 1.64647 A18 1.41670 -0.00149 0.00000 -0.06966 -0.06942 1.34728 A19 1.73173 0.00053 0.00000 0.01946 0.01930 1.75103 A20 1.68491 0.00132 0.00000 0.03372 0.03348 1.71839 A21 1.56351 0.00034 0.00000 0.00396 0.00487 1.56838 A22 2.03587 0.00218 0.00000 0.06136 0.06106 2.09693 A23 2.09252 -0.00025 0.00000 -0.00542 -0.00662 2.08591 A24 2.10140 -0.00005 0.00000 -0.01074 -0.01347 2.08793 A25 2.03985 -0.00101 0.00000 -0.02045 -0.02321 2.01664 A26 2.12296 -0.00007 0.00000 -0.01064 -0.01292 2.11004 A27 2.07341 -0.00024 0.00000 -0.00139 -0.00165 2.07176 A28 2.07158 -0.00012 0.00000 -0.00077 -0.00100 2.07058 A29 1.66481 0.00224 0.00000 0.05763 0.05763 1.72243 A30 1.69958 0.00110 0.00000 0.02956 0.02954 1.72912 A31 1.62162 0.00077 0.00000 0.02645 0.02671 1.64832 A32 2.11277 0.00018 0.00000 -0.00846 -0.01101 2.10176 A33 2.09196 -0.00061 0.00000 -0.00959 -0.01253 2.07943 A34 2.03525 -0.00088 0.00000 -0.01780 -0.01969 2.01556 D1 3.11610 -0.00016 0.00000 -0.00909 -0.00893 3.10717 D2 0.15339 0.00245 0.00000 0.07157 0.07160 0.22499 D3 -0.33761 -0.00476 0.00000 -0.14999 -0.14933 -0.48694 D4 2.98287 -0.00216 0.00000 -0.06934 -0.06879 2.91407 D5 1.29899 -0.00189 0.00000 -0.05611 -0.05564 1.24335 D6 -1.66371 0.00071 0.00000 0.02454 0.02489 -1.63882 D7 1.72013 -0.00196 0.00000 -0.05756 -0.05774 1.66239 D8 -1.24257 0.00065 0.00000 0.02309 0.02280 -1.21978 D9 2.07173 0.00319 0.00000 0.09203 0.09116 2.16289 D10 -1.37098 -0.00113 0.00000 -0.04167 -0.04071 -1.41170 D11 0.26029 -0.00009 0.00000 0.01885 0.01861 0.27890 D12 -0.90284 -0.00037 0.00000 -0.02368 -0.02333 -0.92617 D13 -3.02848 -0.00058 0.00000 -0.03146 -0.03103 -3.05950 D14 -3.03264 -0.00085 0.00000 -0.03622 -0.03549 -3.06813 D15 1.12490 -0.00106 0.00000 -0.04400 -0.04318 1.08172 D16 3.12818 0.00009 0.00000 0.00880 0.00915 3.13733 D17 0.31823 0.00473 0.00000 0.13927 0.13867 0.45690 D18 -1.37576 0.00353 0.00000 0.08551 0.08563 -1.29012 D19 -0.19302 -0.00249 0.00000 -0.07180 -0.07118 -0.26420 D20 -3.00298 0.00215 0.00000 0.05867 0.05834 -2.94463 D21 1.58623 0.00096 0.00000 0.00491 0.00530 1.59153 D22 1.06629 -0.00145 0.00000 -0.03342 -0.03435 1.03195 D23 -3.08200 -0.00057 0.00000 -0.02411 -0.02428 -3.10628 D24 -1.03451 -0.00120 0.00000 -0.03398 -0.03487 -1.06938 D25 -3.08147 -0.00053 0.00000 -0.02358 -0.02363 -3.10510 D26 -0.94658 0.00035 0.00000 -0.01428 -0.01356 -0.96014 D27 1.10091 -0.00028 0.00000 -0.02415 -0.02415 1.07676 D28 -1.03821 -0.00101 0.00000 -0.03155 -0.03200 -1.07021 D29 1.09668 -0.00013 0.00000 -0.02225 -0.02194 1.07474 D30 -3.13902 -0.00076 0.00000 -0.03211 -0.03253 3.11164 D31 1.31127 -0.00236 0.00000 -0.06334 -0.06272 1.24854 D32 -1.64111 0.00032 0.00000 0.01535 0.01575 -1.62536 D33 1.73866 -0.00226 0.00000 -0.06612 -0.06634 1.67232 D34 -1.21372 0.00042 0.00000 0.01258 0.01213 -1.20159 D35 3.11042 -0.00054 0.00000 -0.01256 -0.01258 3.09784 D36 0.15804 0.00214 0.00000 0.06613 0.06590 0.22393 D37 -0.37399 -0.00512 0.00000 -0.13933 -0.13876 -0.51275 D38 2.95681 -0.00244 0.00000 -0.06063 -0.06028 2.89653 D39 -1.36514 0.00264 0.00000 0.07359 0.07349 -1.29166 D40 3.13838 -0.00013 0.00000 0.00373 0.00408 -3.14072 D41 0.31886 0.00475 0.00000 0.13676 0.13609 0.45495 D42 1.58743 -0.00005 0.00000 -0.00509 -0.00501 1.58242 D43 -0.19223 -0.00282 0.00000 -0.07494 -0.07441 -0.26664 D44 -3.01175 0.00207 0.00000 0.05808 0.05760 -2.95415 Item Value Threshold Converged? Maximum Force 0.005121 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.099949 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-6.184694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212624 0.715204 0.048406 2 6 0 -3.432926 -0.533133 -0.502780 3 6 0 -3.296924 -1.679768 0.254545 4 1 0 -3.292892 1.592161 -0.566297 5 1 0 -3.373201 0.873831 1.095646 6 1 0 -3.473627 -0.622228 -1.573548 7 1 0 -3.474498 -2.643936 -0.183604 8 1 0 -3.437735 -1.624745 1.316013 9 6 0 -1.112980 0.656901 0.277271 10 6 0 -0.973457 -0.522688 0.985142 11 6 0 -1.184670 -1.744233 0.376446 12 1 0 -0.983112 1.595259 0.782303 13 1 0 -0.918611 0.668533 -0.777279 14 1 0 -0.945268 -0.480171 2.059233 15 1 0 -1.074985 -2.655553 0.933621 16 1 0 -1.042979 -1.831246 -0.682777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382274 0.000000 3 C 2.405304 1.380873 0.000000 4 H 1.073944 2.130848 3.373324 0.000000 5 H 1.071289 2.130277 2.689635 1.812319 0.000000 6 H 2.118390 1.075239 2.119325 2.439413 3.061515 7 H 3.377310 2.135203 1.073838 4.257223 3.744520 8 H 2.670742 2.121237 1.072179 3.729953 2.509105 9 C 2.112885 2.721545 3.198460 2.517604 2.413585 10 C 2.724650 2.874545 2.696498 3.501332 2.778713 11 C 3.204534 2.700825 2.116750 4.057695 3.487288 12 H 2.506756 3.490427 4.044509 2.674661 2.516181 13 H 2.438530 2.800202 3.497935 2.556328 3.094351 14 H 3.257799 3.571437 3.197845 4.086478 2.942223 15 H 4.088412 3.482500 2.519983 5.021149 4.214807 16 H 3.424383 2.725683 2.445769 4.098218 3.988755 6 7 8 9 10 6 H 0.000000 7 H 2.453416 0.000000 8 H 3.058740 1.813547 0.000000 9 C 3.261035 4.084690 3.418973 0.000000 10 C 3.578778 3.481503 2.719682 1.382743 0.000000 11 C 3.209470 2.523179 2.444047 2.404251 1.381048 12 H 4.082884 5.011063 4.083925 1.073517 2.127660 13 H 2.971231 4.225809 3.998372 1.072376 2.127944 14 H 4.428304 4.013627 2.841623 2.120484 1.075302 15 H 4.021665 2.646883 2.606027 3.377069 2.135902 16 H 2.857140 2.611882 3.126126 2.667859 2.121111 11 12 13 14 15 11 C 0.000000 12 H 3.370097 0.000000 13 H 2.687622 1.815290 0.000000 14 H 2.118239 2.437087 3.060397 0.000000 15 H 1.073768 4.254497 3.741815 2.452777 0.000000 16 H 1.072195 3.727061 2.504655 3.058361 1.814731 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 -1.047651 1.192872 0.234883 2 6 0 -1.405418 -0.030009 -0.301071 3 6 0 -1.000372 -1.211379 0.288093 4 1 0 -1.346636 2.099571 -0.256910 5 1 0 -0.860040 1.282415 1.285809 6 1 0 -1.792558 -0.058185 -1.303800 7 1 0 -1.287782 -2.155504 -0.135168 8 1 0 -0.786865 -1.225065 1.338710 9 6 0 1.011808 1.218856 -0.236538 10 6 0 1.404788 0.007677 0.302527 11 6 0 1.036094 -1.184705 -0.288729 12 1 0 1.276720 2.131120 0.263496 13 1 0 0.849499 1.301094 -1.293365 14 1 0 1.782356 -0.011370 1.309181 15 1 0 1.344862 -2.120944 0.136827 16 1 0 0.824946 -1.203010 -1.339768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935884 3.8870603 2.4311587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5490975256 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 -0.000690 -0.005349 0.035380 Ang= -4.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617005122 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 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 0.011950128 -0.000644890 -0.000913498 2 6 -0.009859495 0.001361605 0.000896028 3 6 0.010026565 -0.000617623 -0.001354218 4 1 -0.001461485 0.000716416 0.000433647 5 1 -0.003864722 0.000432911 0.000295570 6 1 0.000556639 -0.000251641 -0.000137573 7 1 -0.000783999 -0.000288380 -0.000039905 8 1 -0.002609318 -0.001380531 0.000132591 9 6 -0.009786769 -0.000035234 0.001092007 10 6 0.009116510 0.000199761 -0.001229560 11 6 -0.010345060 0.000614927 0.001442930 12 1 0.002086649 0.001150219 -0.000930360 13 1 0.001987727 0.000765574 0.000168396 14 1 -0.000584248 0.000052546 0.000129864 15 1 0.001002440 -0.000370953 -0.000030550 16 1 0.002568438 -0.001704706 0.000044633 ------------------------------------------------------------------- Cartesian Forces: Max 0.011950128 RMS 0.003785323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567497 RMS 0.000905915 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04523 0.00674 0.00880 0.01205 0.01391 Eigenvalues --- 0.01439 0.01874 0.02028 0.02164 0.02284 Eigenvalues --- 0.02498 0.03205 0.03525 0.03998 0.04586 Eigenvalues --- 0.05996 0.06183 0.06495 0.06651 0.06809 Eigenvalues --- 0.07314 0.07888 0.08735 0.11704 0.13542 Eigenvalues --- 0.14155 0.14402 0.16600 0.32184 0.32552 Eigenvalues --- 0.36357 0.37678 0.38815 0.39007 0.39805 Eigenvalues --- 0.39849 0.40330 0.40368 0.40520 0.43336 Eigenvalues --- 0.48024 0.54390 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.57921 0.40017 -0.16583 -0.16051 -0.15425 D16 A8 D19 D36 R16 1 -0.14619 -0.14390 -0.14201 -0.13407 0.13038 RFO step: Lambda0=2.629959206D-06 Lambda=-3.82888513D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02848336 RMS(Int)= 0.00122316 Iteration 2 RMS(Cart)= 0.00098213 RMS(Int)= 0.00078872 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00078872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61212 0.00175 0.00000 0.00981 0.00980 2.62192 R2 2.02946 0.00045 0.00000 0.00289 0.00289 2.03235 R3 2.02444 0.00058 0.00000 0.00505 0.00531 2.02975 R4 3.99277 -0.00199 0.00000 -0.15165 -0.15166 3.84112 R5 4.60815 -0.00029 0.00000 -0.06951 -0.06925 4.53890 R6 2.60947 0.00176 0.00000 0.01122 0.01128 2.62075 R7 2.03191 0.00014 0.00000 0.00053 0.00053 2.03244 R8 2.02926 0.00040 0.00000 0.00300 0.00300 2.03226 R9 2.02613 0.00040 0.00000 0.00299 0.00299 2.02912 R10 4.00008 -0.00239 0.00000 -0.16557 -0.16580 3.83428 R11 4.56101 -0.00016 0.00000 -0.03065 -0.03060 4.53042 R12 4.75489 0.00102 0.00000 0.04938 0.04926 4.80416 R13 2.61301 0.00152 0.00000 0.00946 0.00940 2.62241 R14 2.02865 0.00057 0.00000 0.00345 0.00336 2.03201 R15 2.02650 0.00035 0.00000 0.00285 0.00269 2.02918 R16 2.60980 0.00166 0.00000 0.01041 0.01042 2.62022 R17 2.03203 0.00012 0.00000 0.00062 0.00062 2.03264 R18 2.02913 0.00040 0.00000 0.00310 0.00310 2.03223 R19 2.02616 0.00043 0.00000 0.00287 0.00287 2.02902 A1 2.09128 -0.00003 0.00000 -0.00918 -0.01066 2.08063 A2 2.09398 -0.00012 0.00000 -0.01601 -0.01862 2.07536 A3 1.74838 0.00055 0.00000 0.02845 0.02847 1.77685 A4 1.56843 0.00059 0.00000 0.01561 0.01580 1.58423 A5 2.01243 -0.00062 0.00000 -0.02189 -0.02444 1.98799 A6 1.73028 0.00045 0.00000 0.02145 0.02165 1.75192 A7 1.46272 0.00035 0.00000 0.02491 0.02513 1.48785 A8 2.06558 0.00081 0.00000 0.06586 0.06624 2.13181 A9 2.11241 0.00003 0.00000 -0.01095 -0.01296 2.09945 A10 2.06913 -0.00004 0.00000 -0.00242 -0.00301 2.06612 A11 2.07269 -0.00030 0.00000 -0.00495 -0.00537 2.06731 A12 2.10076 0.00013 0.00000 -0.01388 -0.01523 2.08553 A13 2.07992 -0.00040 0.00000 -0.00795 -0.01021 2.06971 A14 1.72658 0.00071 0.00000 0.04102 0.04098 1.76756 A15 2.01341 -0.00060 0.00000 -0.02102 -0.02246 1.99095 A16 1.73267 0.00050 0.00000 0.02041 0.02071 1.75338 A17 1.64647 0.00072 0.00000 0.03456 0.03452 1.68099 A18 1.34728 -0.00078 0.00000 -0.06360 -0.06336 1.28392 A19 1.75103 0.00043 0.00000 0.02213 0.02191 1.77295 A20 1.71839 0.00058 0.00000 0.03274 0.03263 1.75102 A21 1.56838 0.00042 0.00000 0.01039 0.01096 1.57934 A22 2.09693 0.00085 0.00000 0.04173 0.04134 2.13827 A23 2.08591 0.00006 0.00000 -0.00701 -0.00803 2.07788 A24 2.08793 -0.00004 0.00000 -0.00973 -0.01137 2.07656 A25 2.01664 -0.00083 0.00000 -0.02514 -0.02703 1.98961 A26 2.11004 0.00018 0.00000 -0.00789 -0.00981 2.10023 A27 2.07176 -0.00034 0.00000 -0.00547 -0.00577 2.06599 A28 2.07058 -0.00014 0.00000 -0.00374 -0.00399 2.06659 A29 1.72243 0.00079 0.00000 0.04591 0.04564 1.76807 A30 1.72912 0.00055 0.00000 0.02485 0.02520 1.75432 A31 1.64832 0.00077 0.00000 0.03167 0.03175 1.68007 A32 2.10176 0.00010 0.00000 -0.01552 -0.01720 2.08456 A33 2.07943 -0.00035 0.00000 -0.00703 -0.00944 2.06999 A34 2.01556 -0.00069 0.00000 -0.02257 -0.02420 1.99135 D1 3.10717 -0.00016 0.00000 -0.00338 -0.00336 3.10380 D2 0.22499 0.00122 0.00000 0.07779 0.07768 0.30268 D3 -0.48694 -0.00225 0.00000 -0.12653 -0.12603 -0.61297 D4 2.91407 -0.00087 0.00000 -0.04535 -0.04498 2.86909 D5 1.24335 -0.00104 0.00000 -0.04455 -0.04422 1.19913 D6 -1.63882 0.00033 0.00000 0.03662 0.03682 -1.60200 D7 1.66239 -0.00090 0.00000 -0.04186 -0.04185 1.62054 D8 -1.21978 0.00047 0.00000 0.03931 0.03920 -1.18058 D9 2.16289 0.00117 0.00000 0.07386 0.07344 2.23633 D10 -1.41170 -0.00068 0.00000 -0.04088 -0.03966 -1.45136 D11 0.27890 -0.00018 0.00000 0.01296 0.01286 0.29176 D12 -0.92617 0.00007 0.00000 -0.02294 -0.02251 -0.94868 D13 -3.05950 -0.00030 0.00000 -0.03208 -0.03187 -3.09137 D14 -3.06813 -0.00020 0.00000 -0.02872 -0.02791 -3.09604 D15 1.08172 -0.00057 0.00000 -0.03786 -0.03727 1.04445 D16 3.13733 0.00027 0.00000 0.02788 0.02826 -3.11759 D17 0.45690 0.00254 0.00000 0.13771 0.13716 0.59406 D18 -1.29012 0.00138 0.00000 0.07478 0.07481 -1.21531 D19 -0.26420 -0.00107 0.00000 -0.05309 -0.05250 -0.31670 D20 -2.94463 0.00120 0.00000 0.05673 0.05640 -2.88823 D21 1.59153 0.00004 0.00000 -0.00619 -0.00595 1.58558 D22 1.03195 -0.00090 0.00000 -0.04441 -0.04469 0.98726 D23 -3.10628 -0.00041 0.00000 -0.04038 -0.04027 3.13663 D24 -1.06938 -0.00086 0.00000 -0.05250 -0.05289 -1.12227 D25 -3.10510 -0.00041 0.00000 -0.04091 -0.04092 3.13717 D26 -0.96014 0.00008 0.00000 -0.03687 -0.03650 -0.99664 D27 1.07676 -0.00037 0.00000 -0.04899 -0.04912 1.02764 D28 -1.07021 -0.00079 0.00000 -0.05147 -0.05191 -1.12212 D29 1.07474 -0.00030 0.00000 -0.04743 -0.04748 1.02726 D30 3.11164 -0.00075 0.00000 -0.05955 -0.06010 3.05154 D31 1.24854 -0.00106 0.00000 -0.04865 -0.04821 1.20033 D32 -1.62536 0.00023 0.00000 0.02468 0.02495 -1.60041 D33 1.67232 -0.00089 0.00000 -0.04955 -0.04974 1.62258 D34 -1.20159 0.00040 0.00000 0.02378 0.02343 -1.17816 D35 3.09784 -0.00006 0.00000 0.00241 0.00236 3.10020 D36 0.22393 0.00123 0.00000 0.07573 0.07553 0.29946 D37 -0.51275 -0.00220 0.00000 -0.10369 -0.10316 -0.61592 D38 2.89653 -0.00091 0.00000 -0.03036 -0.03000 2.86653 D39 -1.29166 0.00128 0.00000 0.07284 0.07279 -1.21887 D40 -3.14072 0.00007 0.00000 0.01793 0.01847 -3.12225 D41 0.45495 0.00257 0.00000 0.13545 0.13487 0.58982 D42 1.58242 -0.00004 0.00000 -0.00070 -0.00067 1.58175 D43 -0.26664 -0.00125 0.00000 -0.05560 -0.05498 -0.32162 D44 -2.95415 0.00124 0.00000 0.06191 0.06142 -2.89274 Item Value Threshold Converged? Maximum Force 0.002567 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.089080 0.001800 NO RMS Displacement 0.028281 0.001200 NO Predicted change in Energy=-2.358740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171771 0.713119 0.069371 2 6 0 -3.437891 -0.525196 -0.497020 3 6 0 -3.254337 -1.685513 0.240073 4 1 0 -3.286463 1.599469 -0.528857 5 1 0 -3.379248 0.862314 1.112626 6 1 0 -3.474019 -0.599746 -1.569346 7 1 0 -3.443254 -2.639644 -0.218714 8 1 0 -3.451046 -1.660322 1.295362 9 6 0 -1.148668 0.657987 0.258069 10 6 0 -0.967788 -0.514891 0.977375 11 6 0 -1.231809 -1.743512 0.391426 12 1 0 -0.974694 1.601023 0.744561 13 1 0 -0.930762 0.662278 -0.793378 14 1 0 -0.935630 -0.456309 2.050925 15 1 0 -1.103829 -2.642354 0.967803 16 1 0 -1.039280 -1.864515 -0.657932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387459 0.000000 3 C 2.406116 1.386844 0.000000 4 H 1.075475 2.130292 3.373929 0.000000 5 H 1.074098 2.125931 2.695993 1.801797 0.000000 6 H 2.121405 1.075521 2.121591 2.440152 3.056072 7 H 3.376050 2.132692 1.075426 4.253334 3.747035 8 H 2.685940 2.121632 1.073762 3.739131 2.530265 9 C 2.032631 2.685260 3.150581 2.464915 2.397395 10 C 2.681421 2.876692 2.672504 3.480734 2.780311 11 C 3.146777 2.672158 2.029012 4.030390 3.452818 12 H 2.464021 3.482767 4.031451 2.639294 2.542251 13 H 2.401883 2.789914 3.461090 2.549045 3.109333 14 H 3.208496 3.571846 3.188500 4.050669 2.930946 15 H 4.042618 3.475041 2.463700 4.999695 4.181053 16 H 3.423549 2.751909 2.396859 4.131063 4.005736 6 7 8 9 10 6 H 0.000000 7 H 2.446700 0.000000 8 H 3.054816 1.803208 0.000000 9 C 3.213813 4.045592 3.428043 0.000000 10 C 3.574099 3.474642 2.753125 1.387718 0.000000 11 C 3.190664 2.462887 2.397714 2.406635 1.386561 12 H 4.055142 5.000494 4.131836 1.075294 2.128694 13 H 2.943296 4.188740 4.013619 1.073798 2.126655 14 H 4.423840 4.025716 2.889263 2.121645 1.075629 15 H 4.028297 2.623116 2.565367 3.376090 2.131830 16 H 2.891068 2.563753 3.110252 2.685897 2.121514 11 12 13 14 15 11 C 0.000000 12 H 3.372940 0.000000 13 H 2.698558 1.802340 0.000000 14 H 2.120979 2.437361 3.056358 0.000000 15 H 1.075410 4.251207 3.748640 2.445452 0.000000 16 H 1.073713 3.739132 2.532747 3.054782 1.803389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965947 1.218497 0.248940 2 6 0 -1.410714 0.016877 -0.283350 3 6 0 -0.997428 -1.187348 0.266534 4 1 0 -1.269284 2.141293 -0.212668 5 1 0 -0.813871 1.291870 1.309683 6 1 0 -1.801864 0.015186 -1.285220 7 1 0 -1.332359 -2.111359 -0.170004 8 1 0 -0.831733 -1.238278 1.326212 9 6 0 1.004429 1.190145 -0.249464 10 6 0 1.409221 -0.025444 0.283686 11 6 0 0.959968 -1.216016 -0.267007 12 1 0 1.334437 2.100900 0.217308 13 1 0 0.860129 1.270633 -1.310474 14 1 0 1.796964 -0.039843 1.286894 15 1 0 1.268512 -2.149518 0.168748 16 1 0 0.791889 -1.261144 -1.326522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6042102 4.0195778 2.4738024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8185245004 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.000241 -0.004290 0.014447 Ang= -1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619220932 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0016 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 0.001167008 0.001014161 0.000034304 2 6 -0.001701396 0.000750894 -0.000587307 3 6 0.001381832 -0.000935125 0.000476141 4 1 -0.000174182 0.000183202 -0.000189852 5 1 -0.000081181 0.000037021 -0.000018411 6 1 0.000139456 -0.000092228 -0.000137804 7 1 -0.000079636 -0.000055848 -0.000300966 8 1 -0.000419279 -0.000731130 0.000207012 9 6 -0.001320485 0.000498267 0.000567528 10 6 0.001979984 0.000854788 0.000306274 11 6 -0.001354385 -0.001066006 -0.000328676 12 1 0.000254835 0.000449630 -0.000014203 13 1 -0.000132903 0.000001499 -0.000216085 14 1 -0.000081249 -0.000015873 0.000071354 15 1 -0.000080442 -0.000103013 0.000252049 16 1 0.000502023 -0.000790241 -0.000121357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979984 RMS 0.000671864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978836 RMS 0.000366812 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04485 0.00668 0.00856 0.01252 0.01404 Eigenvalues --- 0.01500 0.01869 0.02035 0.02147 0.02304 Eigenvalues --- 0.02473 0.03173 0.03490 0.03935 0.04515 Eigenvalues --- 0.05952 0.06155 0.06422 0.06590 0.06709 Eigenvalues --- 0.07168 0.07794 0.08604 0.11445 0.13316 Eigenvalues --- 0.13745 0.14014 0.16259 0.32023 0.32314 Eigenvalues --- 0.36180 0.37492 0.38796 0.39004 0.39803 Eigenvalues --- 0.39848 0.40329 0.40363 0.40521 0.43265 Eigenvalues --- 0.47999 0.54463 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.58567 0.39872 -0.16247 -0.15665 -0.15270 A8 D16 D19 R16 D36 1 -0.14336 -0.14329 -0.13956 0.13131 -0.12879 RFO step: Lambda0=2.366545636D-06 Lambda=-1.88048883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01200113 RMS(Int)= 0.00010402 Iteration 2 RMS(Cart)= 0.00010372 RMS(Int)= 0.00003049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 0.00124 0.00000 0.00348 0.00346 2.62538 R2 2.03235 0.00028 0.00000 0.00111 0.00111 2.03346 R3 2.02975 0.00012 0.00000 0.00053 0.00052 2.03027 R4 3.84112 -0.00001 0.00000 -0.02723 -0.02724 3.81387 R5 4.53890 -0.00019 0.00000 -0.02204 -0.02202 4.51688 R6 2.62075 0.00184 0.00000 0.00499 0.00500 2.62575 R7 2.03244 0.00014 0.00000 0.00061 0.00061 2.03305 R8 2.03226 0.00019 0.00000 0.00114 0.00114 2.03340 R9 2.02912 0.00026 0.00000 0.00088 0.00088 2.02999 R10 3.83428 -0.00003 0.00000 -0.02103 -0.02105 3.81322 R11 4.53042 -0.00010 0.00000 -0.01305 -0.01305 4.51737 R12 4.80416 0.00007 0.00000 0.00270 0.00271 4.80686 R13 2.62241 0.00109 0.00000 0.00309 0.00308 2.62548 R14 2.03201 0.00039 0.00000 0.00162 0.00162 2.03363 R15 2.02918 0.00031 0.00000 0.00081 0.00079 2.02998 R16 2.62022 0.00198 0.00000 0.00554 0.00555 2.62577 R17 2.03264 0.00007 0.00000 0.00037 0.00037 2.03301 R18 2.03223 0.00021 0.00000 0.00118 0.00118 2.03341 R19 2.02902 0.00030 0.00000 0.00100 0.00100 2.03002 A1 2.08063 -0.00005 0.00000 -0.00336 -0.00335 2.07728 A2 2.07536 0.00000 0.00000 -0.00074 -0.00075 2.07460 A3 1.77685 0.00001 0.00000 0.00106 0.00102 1.77786 A4 1.58423 -0.00001 0.00000 -0.00302 -0.00305 1.58118 A5 1.98799 0.00001 0.00000 -0.00227 -0.00232 1.98567 A6 1.75192 0.00016 0.00000 0.00432 0.00432 1.75625 A7 1.48785 0.00006 0.00000 0.00456 0.00456 1.49240 A8 2.13181 0.00001 0.00000 0.00937 0.00939 2.14120 A9 2.09945 0.00018 0.00000 0.00330 0.00324 2.10269 A10 2.06612 -0.00005 0.00000 -0.00255 -0.00258 2.06354 A11 2.06731 -0.00019 0.00000 -0.00477 -0.00477 2.06254 A12 2.08553 0.00000 0.00000 -0.00987 -0.00991 2.07563 A13 2.06971 0.00004 0.00000 0.00576 0.00573 2.07544 A14 1.76756 0.00010 0.00000 0.00804 0.00795 1.77551 A15 1.99095 -0.00017 0.00000 -0.00446 -0.00449 1.98646 A16 1.75338 0.00002 0.00000 0.00495 0.00505 1.75843 A17 1.68099 0.00012 0.00000 0.00284 0.00279 1.68378 A18 1.28392 0.00007 0.00000 -0.00881 -0.00882 1.27510 A19 1.77295 0.00027 0.00000 0.00507 0.00502 1.77797 A20 1.75102 0.00001 0.00000 0.00514 0.00514 1.75615 A21 1.57934 0.00027 0.00000 0.00177 0.00174 1.58109 A22 2.13827 -0.00016 0.00000 0.00275 0.00275 2.14102 A23 2.07788 0.00011 0.00000 -0.00046 -0.00047 2.07741 A24 2.07656 -0.00006 0.00000 -0.00147 -0.00148 2.07508 A25 1.98961 -0.00010 0.00000 -0.00443 -0.00447 1.98514 A26 2.10023 0.00009 0.00000 0.00216 0.00210 2.10233 A27 2.06599 -0.00012 0.00000 -0.00275 -0.00278 2.06321 A28 2.06659 -0.00004 0.00000 -0.00360 -0.00361 2.06298 A29 1.76807 0.00001 0.00000 0.00809 0.00799 1.77606 A30 1.75432 0.00001 0.00000 0.00273 0.00281 1.75713 A31 1.68007 0.00015 0.00000 0.00342 0.00339 1.68346 A32 2.08456 0.00012 0.00000 -0.00751 -0.00753 2.07702 A33 2.06999 -0.00001 0.00000 0.00494 0.00491 2.07490 A34 1.99135 -0.00021 0.00000 -0.00520 -0.00523 1.98613 D1 3.10380 -0.00011 0.00000 0.00009 0.00007 3.10387 D2 0.30268 0.00013 0.00000 0.01419 0.01419 0.31687 D3 -0.61297 -0.00018 0.00000 -0.01259 -0.01259 -0.62555 D4 2.86909 0.00005 0.00000 0.00151 0.00154 2.87063 D5 1.19913 -0.00029 0.00000 -0.00448 -0.00448 1.19465 D6 -1.60200 -0.00005 0.00000 0.00962 0.00964 -1.59235 D7 1.62054 -0.00018 0.00000 -0.00357 -0.00357 1.61697 D8 -1.18058 0.00006 0.00000 0.01054 0.01055 -1.17003 D9 2.23633 0.00004 0.00000 0.00803 0.00800 2.24433 D10 -1.45136 -0.00005 0.00000 -0.00438 -0.00438 -1.45574 D11 0.29176 0.00004 0.00000 0.00519 0.00519 0.29695 D12 -0.94868 0.00014 0.00000 -0.00729 -0.00724 -0.95592 D13 -3.09137 -0.00008 0.00000 -0.01041 -0.01040 -3.10177 D14 -3.09604 0.00013 0.00000 -0.00562 -0.00558 -3.10162 D15 1.04445 -0.00008 0.00000 -0.00874 -0.00873 1.03572 D16 -3.11759 0.00007 0.00000 0.00894 0.00900 -3.10860 D17 0.59406 0.00037 0.00000 0.02654 0.02656 0.62061 D18 -1.21531 0.00015 0.00000 0.01633 0.01635 -1.19896 D19 -0.31670 -0.00014 0.00000 -0.00475 -0.00470 -0.32140 D20 -2.88823 0.00016 0.00000 0.01285 0.01286 -2.87537 D21 1.58558 -0.00006 0.00000 0.00264 0.00266 1.58824 D22 0.98726 -0.00031 0.00000 -0.02158 -0.02156 0.96569 D23 3.13663 -0.00017 0.00000 -0.02585 -0.02584 3.11079 D24 -1.12227 -0.00035 0.00000 -0.02978 -0.02978 -1.15205 D25 3.13717 -0.00026 0.00000 -0.02763 -0.02761 3.10956 D26 -0.99664 -0.00012 0.00000 -0.03190 -0.03188 -1.02852 D27 1.02764 -0.00030 0.00000 -0.03583 -0.03582 0.99182 D28 -1.12212 -0.00041 0.00000 -0.03047 -0.03046 -1.15258 D29 1.02726 -0.00027 0.00000 -0.03474 -0.03473 0.99252 D30 3.05154 -0.00045 0.00000 -0.03867 -0.03867 3.01286 D31 1.20033 -0.00024 0.00000 -0.00608 -0.00608 1.19425 D32 -1.60041 -0.00001 0.00000 0.00836 0.00838 -1.59204 D33 1.62258 -0.00018 0.00000 -0.00608 -0.00609 1.61649 D34 -1.17816 0.00006 0.00000 0.00836 0.00836 -1.16980 D35 3.10020 -0.00001 0.00000 0.00331 0.00329 3.10349 D36 0.29946 0.00022 0.00000 0.01775 0.01774 0.31720 D37 -0.61592 -0.00014 0.00000 -0.01006 -0.01004 -0.62596 D38 2.86653 0.00009 0.00000 0.00438 0.00441 2.87094 D39 -1.21887 0.00030 0.00000 0.02005 0.02007 -1.19880 D40 -3.12225 0.00023 0.00000 0.01439 0.01444 -3.10781 D41 0.58982 0.00048 0.00000 0.03071 0.03073 0.62055 D42 1.58175 0.00004 0.00000 0.00577 0.00578 1.58753 D43 -0.32162 -0.00003 0.00000 0.00011 0.00015 -0.32147 D44 -2.89274 0.00023 0.00000 0.01643 0.01643 -2.87630 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.045680 0.001800 NO RMS Displacement 0.011979 0.001200 NO Predicted change in Energy=-9.439331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165918 0.716911 0.077136 2 6 0 -3.438369 -0.520220 -0.493308 3 6 0 -3.247808 -1.688838 0.233807 4 1 0 -3.288287 1.604703 -0.518482 5 1 0 -3.373443 0.863746 1.120999 6 1 0 -3.472396 -0.589449 -1.566384 7 1 0 -3.437336 -2.634901 -0.242513 8 1 0 -3.455544 -1.684495 1.287747 9 6 0 -1.156056 0.659855 0.251479 10 6 0 -0.965009 -0.511360 0.974002 11 6 0 -1.237483 -1.746334 0.398409 12 1 0 -0.971676 1.605327 0.731258 13 1 0 -0.943771 0.660576 -0.801553 14 1 0 -0.931454 -0.447046 2.047378 15 1 0 -1.111239 -2.636654 0.989377 16 1 0 -1.034699 -1.887634 -0.647012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389291 0.000000 3 C 2.412235 1.389488 0.000000 4 H 1.076062 2.130365 3.378607 0.000000 5 H 1.074373 2.127338 2.705287 1.801157 0.000000 6 H 2.121713 1.075845 2.121269 2.438503 3.056730 7 H 3.377942 2.129502 1.076029 4.251190 3.755500 8 H 2.704850 2.127908 1.074227 3.756230 2.555010 9 C 2.018215 2.675114 3.145170 2.456010 2.390490 10 C 2.675260 2.875863 2.673109 3.478914 2.777243 11 C 3.144781 2.672529 2.017871 4.034344 3.449199 12 H 2.455983 3.478805 4.034818 2.632211 2.543683 13 H 2.390231 2.777105 3.449681 2.543277 3.104962 14 H 3.198355 3.570023 3.193209 4.043262 2.922270 15 H 4.037362 3.477526 2.456455 5.000228 4.169855 16 H 3.442403 2.769671 2.390233 4.158316 4.020656 6 7 8 9 10 6 H 0.000000 7 H 2.436747 0.000000 8 H 3.057037 1.801472 0.000000 9 C 3.198565 4.037782 3.443468 0.000000 10 C 3.570244 3.478755 2.770820 1.389346 0.000000 11 C 3.192746 2.457577 2.390510 2.412045 1.389499 12 H 4.043489 5.000724 4.159592 1.076151 2.130571 13 H 2.922580 4.170199 4.021633 1.074217 2.127553 14 H 4.419948 4.038534 2.911932 2.121539 1.075824 15 H 4.037081 2.632164 2.547822 3.378383 2.130374 16 H 2.910824 2.548469 3.105648 2.704018 2.127598 11 12 13 14 15 11 C 0.000000 12 H 3.378620 0.000000 13 H 2.705437 1.800790 0.000000 14 H 2.121532 2.438447 3.056695 0.000000 15 H 1.076035 4.252118 3.755955 2.438456 0.000000 16 H 1.074240 3.755579 2.554510 3.057072 1.801294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972751 1.209261 0.254759 2 6 0 -1.410572 0.003295 -0.278241 3 6 0 -0.978683 -1.202963 0.259432 4 1 0 -1.294202 2.129106 -0.201818 5 1 0 -0.820405 1.282539 1.315748 6 1 0 -1.800933 0.001809 -1.280767 7 1 0 -1.309163 -2.122047 -0.192127 8 1 0 -0.822049 -1.272467 1.319903 9 6 0 0.980087 1.203475 -0.254736 10 6 0 1.410918 -0.005064 0.278274 11 6 0 0.971338 -1.208549 -0.259407 12 1 0 1.306877 2.121589 0.201749 13 1 0 0.828005 1.278113 -1.315510 14 1 0 1.800974 -0.008515 1.280892 15 1 0 1.294906 -2.130499 0.191329 16 1 0 0.813959 -1.276355 -1.319891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904826 4.0417735 2.4751733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8430002506 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000126 -0.000817 -0.006123 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315797 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 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 -0.000185193 0.000066569 0.000027172 2 6 -0.000416040 0.000058931 0.000240654 3 6 -0.000122681 0.000072238 -0.000323177 4 1 0.000066731 -0.000058333 -0.000040634 5 1 -0.000021839 -0.000063351 -0.000083458 6 1 -0.000107226 0.000039265 0.000019081 7 1 0.000251676 -0.000088664 0.000059050 8 1 -0.000183346 0.000046107 -0.000050406 9 6 0.000185778 0.000153743 0.000086886 10 6 0.000317709 -0.000004209 -0.000229718 11 6 0.000062857 -0.000002791 0.000188973 12 1 -0.000081365 -0.000119749 0.000060967 13 1 0.000053829 -0.000117264 -0.000023863 14 1 0.000127807 -0.000013902 -0.000008287 15 1 -0.000151508 0.000014351 0.000027290 16 1 0.000202810 0.000017058 0.000049469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416040 RMS 0.000139296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296007 RMS 0.000082560 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04481 0.00626 0.00851 0.01248 0.01407 Eigenvalues --- 0.01504 0.01880 0.02027 0.02146 0.02307 Eigenvalues --- 0.02470 0.03165 0.03513 0.03925 0.04505 Eigenvalues --- 0.05946 0.06149 0.06405 0.06578 0.06697 Eigenvalues --- 0.07148 0.07770 0.08587 0.11398 0.13270 Eigenvalues --- 0.13683 0.13948 0.16208 0.32000 0.32278 Eigenvalues --- 0.36158 0.37459 0.38792 0.39004 0.39803 Eigenvalues --- 0.39848 0.40329 0.40362 0.40521 0.43248 Eigenvalues --- 0.47994 0.54457 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.58632 0.39912 -0.16151 -0.15689 -0.15247 D16 A8 D19 R16 D36 1 -0.14398 -0.14368 -0.13910 0.13170 -0.12848 RFO step: Lambda0=2.143260916D-08 Lambda=-1.47020344D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321271 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 -0.00004 0.00000 0.00040 0.00040 2.62578 R2 2.03346 -0.00003 0.00000 -0.00006 -0.00006 2.03340 R3 2.03027 -0.00009 0.00000 -0.00007 -0.00007 2.03020 R4 3.81387 0.00022 0.00000 0.00347 0.00346 3.81734 R5 4.51688 0.00012 0.00000 0.00363 0.00363 4.52051 R6 2.62575 -0.00006 0.00000 -0.00016 -0.00017 2.62559 R7 2.03305 -0.00002 0.00000 -0.00003 -0.00003 2.03302 R8 2.03340 0.00001 0.00000 -0.00004 -0.00004 2.03336 R9 2.02999 -0.00001 0.00000 0.00013 0.00013 2.03013 R10 3.81322 0.00030 0.00000 0.00168 0.00168 3.81491 R11 4.51737 0.00007 0.00000 0.00370 0.00370 4.52107 R12 4.80686 0.00001 0.00000 0.00441 0.00441 4.81127 R13 2.62548 -0.00006 0.00000 0.00012 0.00012 2.62560 R14 2.03363 -0.00011 0.00000 -0.00021 -0.00021 2.03342 R15 2.02998 0.00000 0.00000 0.00024 0.00024 2.03021 R16 2.62577 -0.00010 0.00000 -0.00026 -0.00027 2.62551 R17 2.03301 -0.00001 0.00000 0.00004 0.00004 2.03306 R18 2.03341 -0.00001 0.00000 -0.00004 -0.00004 2.03337 R19 2.03002 -0.00001 0.00000 0.00007 0.00007 2.03009 A1 2.07728 -0.00005 0.00000 -0.00030 -0.00030 2.07697 A2 2.07460 0.00000 0.00000 0.00005 0.00005 2.07465 A3 1.77786 0.00004 0.00000 -0.00004 -0.00004 1.77782 A4 1.58118 -0.00001 0.00000 -0.00158 -0.00158 1.57960 A5 1.98567 0.00007 0.00000 0.00056 0.00056 1.98623 A6 1.75625 -0.00002 0.00000 -0.00085 -0.00085 1.75539 A7 1.49240 0.00001 0.00000 0.00072 0.00072 1.49312 A8 2.14120 -0.00005 0.00000 0.00032 0.00032 2.14152 A9 2.10269 -0.00006 0.00000 -0.00089 -0.00089 2.10180 A10 2.06354 -0.00005 0.00000 -0.00060 -0.00060 2.06295 A11 2.06254 0.00008 0.00000 0.00082 0.00082 2.06337 A12 2.07563 0.00013 0.00000 0.00214 0.00214 2.07777 A13 2.07544 -0.00012 0.00000 -0.00194 -0.00195 2.07349 A14 1.77551 0.00010 0.00000 0.00278 0.00278 1.77828 A15 1.98646 0.00000 0.00000 -0.00006 -0.00006 1.98641 A16 1.75843 -0.00016 0.00000 -0.00507 -0.00507 1.75336 A17 1.68378 0.00003 0.00000 0.00181 0.00182 1.68559 A18 1.27510 0.00004 0.00000 -0.00120 -0.00120 1.27390 A19 1.77797 0.00005 0.00000 -0.00003 -0.00003 1.77794 A20 1.75615 -0.00003 0.00000 -0.00087 -0.00087 1.75529 A21 1.58109 0.00002 0.00000 -0.00134 -0.00134 1.57975 A22 2.14102 -0.00006 0.00000 0.00009 0.00009 2.14111 A23 2.07741 -0.00007 0.00000 -0.00029 -0.00029 2.07712 A24 2.07508 -0.00004 0.00000 -0.00036 -0.00036 2.07472 A25 1.98514 0.00013 0.00000 0.00105 0.00105 1.98619 A26 2.10233 -0.00001 0.00000 -0.00040 -0.00040 2.10193 A27 2.06321 -0.00003 0.00000 -0.00020 -0.00020 2.06301 A28 2.06298 0.00002 0.00000 0.00034 0.00034 2.06332 A29 1.77606 0.00005 0.00000 0.00175 0.00174 1.77781 A30 1.75713 -0.00004 0.00000 -0.00260 -0.00260 1.75454 A31 1.68346 0.00004 0.00000 0.00264 0.00264 1.68611 A32 2.07702 0.00002 0.00000 0.00031 0.00031 2.07733 A33 2.07490 -0.00007 0.00000 -0.00153 -0.00154 2.07336 A34 1.98613 0.00002 0.00000 0.00019 0.00020 1.98632 D1 3.10387 -0.00009 0.00000 -0.00173 -0.00173 3.10214 D2 0.31687 -0.00001 0.00000 0.00018 0.00018 0.31705 D3 -0.62555 -0.00004 0.00000 -0.00098 -0.00098 -0.62653 D4 2.87063 0.00004 0.00000 0.00094 0.00094 2.87156 D5 1.19465 -0.00007 0.00000 -0.00053 -0.00054 1.19411 D6 -1.59235 0.00002 0.00000 0.00138 0.00138 -1.59098 D7 1.61697 -0.00010 0.00000 -0.00169 -0.00169 1.61528 D8 -1.17003 -0.00002 0.00000 0.00023 0.00022 -1.16981 D9 2.24433 0.00000 0.00000 0.00080 0.00080 2.24513 D10 -1.45574 0.00001 0.00000 0.00125 0.00125 -1.45449 D11 0.29695 0.00005 0.00000 0.00279 0.00279 0.29974 D12 -0.95592 -0.00008 0.00000 -0.00392 -0.00392 -0.95984 D13 -3.10177 -0.00001 0.00000 -0.00327 -0.00327 -3.10504 D14 -3.10162 -0.00003 0.00000 -0.00326 -0.00326 -3.10488 D15 1.03572 0.00003 0.00000 -0.00261 -0.00261 1.03311 D16 -3.10860 0.00021 0.00000 0.00725 0.00724 -3.10135 D17 0.62061 0.00020 0.00000 0.00701 0.00701 0.62762 D18 -1.19896 0.00014 0.00000 0.00381 0.00381 -1.19515 D19 -0.32140 0.00010 0.00000 0.00505 0.00505 -0.31635 D20 -2.87537 0.00009 0.00000 0.00482 0.00482 -2.87055 D21 1.58824 0.00003 0.00000 0.00161 0.00161 1.58985 D22 0.96569 -0.00010 0.00000 -0.00427 -0.00427 0.96142 D23 3.11079 -0.00007 0.00000 -0.00427 -0.00427 3.10652 D24 -1.15205 -0.00005 0.00000 -0.00393 -0.00394 -1.15599 D25 3.10956 0.00002 0.00000 -0.00283 -0.00283 3.10673 D26 -1.02852 0.00005 0.00000 -0.00283 -0.00283 -1.03135 D27 0.99182 0.00007 0.00000 -0.00249 -0.00250 0.98932 D28 -1.15258 -0.00001 0.00000 -0.00351 -0.00351 -1.15609 D29 0.99252 0.00002 0.00000 -0.00351 -0.00351 0.98901 D30 3.01286 0.00004 0.00000 -0.00317 -0.00318 3.00969 D31 1.19425 -0.00005 0.00000 0.00035 0.00035 1.19460 D32 -1.59204 0.00002 0.00000 0.00110 0.00110 -1.59094 D33 1.61649 -0.00009 0.00000 -0.00079 -0.00080 1.61570 D34 -1.16980 -0.00002 0.00000 -0.00004 -0.00005 -1.16984 D35 3.10349 -0.00008 0.00000 -0.00085 -0.00085 3.10264 D36 0.31720 -0.00001 0.00000 -0.00010 -0.00010 0.31710 D37 -0.62596 -0.00001 0.00000 0.00021 0.00021 -0.62575 D38 2.87094 0.00006 0.00000 0.00096 0.00096 2.87190 D39 -1.19880 0.00015 0.00000 0.00348 0.00348 -1.19532 D40 -3.10781 0.00016 0.00000 0.00536 0.00536 -3.10245 D41 0.62055 0.00021 0.00000 0.00718 0.00718 0.62772 D42 1.58753 0.00008 0.00000 0.00263 0.00262 1.59015 D43 -0.32147 0.00008 0.00000 0.00450 0.00450 -0.31697 D44 -2.87630 0.00013 0.00000 0.00632 0.00632 -2.86998 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.011214 0.001800 NO RMS Displacement 0.003213 0.001200 NO Predicted change in Energy=-7.342883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167199 0.716946 0.079145 2 6 0 -3.440956 -0.519121 -0.493495 3 6 0 -3.248149 -1.688607 0.231462 4 1 0 -3.289638 1.605732 -0.514912 5 1 0 -3.373032 0.861751 1.123588 6 1 0 -3.475671 -0.585699 -1.566701 7 1 0 -3.431402 -2.635384 -0.245852 8 1 0 -3.460081 -1.685595 1.284644 9 6 0 -1.155184 0.659142 0.249573 10 6 0 -0.963257 -0.510951 0.973801 11 6 0 -1.237299 -1.746435 0.400393 12 1 0 -0.970335 1.605150 0.727863 13 1 0 -0.944820 0.657557 -0.803972 14 1 0 -0.928516 -0.444693 2.047044 15 1 0 -1.115340 -2.635842 0.993589 16 1 0 -1.029610 -1.889764 -0.643827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389504 0.000000 3 C 2.411729 1.389401 0.000000 4 H 1.076028 2.130342 3.378086 0.000000 5 H 1.074335 2.127529 2.704775 1.801428 0.000000 6 H 2.121520 1.075829 2.121689 2.437875 3.056681 7 H 3.378393 2.130724 1.076010 4.252005 3.756158 8 H 2.703925 2.126689 1.074298 3.755034 2.553916 9 C 2.020048 2.676791 3.145275 2.456901 2.392447 10 C 2.676846 2.879586 2.675570 3.479751 2.777367 11 C 3.145785 2.676086 2.018762 4.035704 3.447753 12 H 2.456818 3.479685 4.035305 2.631284 2.546015 13 H 2.392152 2.776987 3.447018 2.545734 3.106991 14 H 3.199021 3.573826 3.197555 4.042618 2.921511 15 H 4.035780 3.478565 2.454988 4.999410 4.165000 16 H 3.447740 2.777742 2.393431 4.164473 4.023210 6 7 8 9 10 6 H 0.000000 7 H 2.438813 0.000000 8 H 3.056171 1.801482 0.000000 9 C 3.198928 4.034912 3.446986 0.000000 10 C 3.573788 3.477429 2.776786 1.389410 0.000000 11 C 3.197980 2.453967 2.392982 2.411699 1.389358 12 H 4.042468 4.998710 4.163873 1.076040 2.130357 13 H 2.921069 4.163898 4.022339 1.074343 2.127493 14 H 4.423464 4.039918 2.920601 2.121493 1.075847 15 H 4.040957 2.626853 2.546662 3.378175 2.130418 16 H 2.921557 2.546162 3.109320 2.703859 2.126558 11 12 13 14 15 11 C 0.000000 12 H 3.378110 0.000000 13 H 2.704665 1.801417 0.000000 14 H 2.121636 2.438000 3.056716 0.000000 15 H 1.076012 4.251782 3.755900 2.438402 0.000000 16 H 1.074278 3.754926 2.553758 3.056016 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980845 1.202875 0.256566 2 6 0 -1.412803 -0.004747 -0.278021 3 6 0 -0.972099 -1.208838 0.257123 4 1 0 -1.307486 2.121511 -0.198681 5 1 0 -0.827562 1.275238 1.317445 6 1 0 -1.803485 -0.006187 -1.280405 7 1 0 -1.290994 -2.130463 -0.197532 8 1 0 -0.819631 -1.278665 1.318251 9 6 0 0.972921 1.208956 -0.256618 10 6 0 1.412561 0.004271 0.278090 11 6 0 0.980068 -1.202732 -0.257083 12 1 0 1.293656 2.129813 0.198369 13 1 0 0.818834 1.280171 -1.317465 14 1 0 1.803284 0.005391 1.280477 15 1 0 1.305977 -2.121952 0.197471 16 1 0 0.828588 -1.273568 -1.318266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919337 4.0349463 2.4728444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7821463407 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000042 0.000091 -0.003128 Ang= 0.36 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320651 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 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 -0.000303916 -0.000119549 -0.000157961 2 6 0.000247517 0.000299888 0.000129646 3 6 0.000058500 -0.000187295 -0.000092430 4 1 0.000026543 -0.000008939 0.000003410 5 1 0.000057086 -0.000030826 -0.000050236 6 1 -0.000021493 -0.000011931 -0.000000381 7 1 -0.000154612 0.000051888 -0.000030677 8 1 0.000144805 -0.000077466 0.000015213 9 6 0.000249626 -0.000021560 0.000132005 10 6 -0.000149343 0.000316280 -0.000116988 11 6 0.000015603 -0.000103669 0.000128095 12 1 -0.000026025 -0.000022279 0.000004143 13 1 -0.000031613 -0.000027322 0.000065708 14 1 0.000020812 -0.000005364 -0.000010220 15 1 0.000058958 0.000018392 0.000016330 16 1 -0.000192448 -0.000070248 -0.000035658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316280 RMS 0.000121475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185221 RMS 0.000056347 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04517 0.00028 0.00817 0.01232 0.01387 Eigenvalues --- 0.01554 0.01934 0.02040 0.02152 0.02356 Eigenvalues --- 0.02472 0.03168 0.03915 0.04126 0.05178 Eigenvalues --- 0.05973 0.06175 0.06444 0.06600 0.06762 Eigenvalues --- 0.07144 0.07706 0.08608 0.11396 0.13351 Eigenvalues --- 0.13681 0.13941 0.16209 0.32108 0.32309 Eigenvalues --- 0.36161 0.37456 0.38793 0.39004 0.39803 Eigenvalues --- 0.39848 0.40329 0.40362 0.40521 0.43250 Eigenvalues --- 0.47995 0.54455 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.58676 0.39844 -0.15989 -0.14943 -0.14754 A8 R11 R16 D38 R6 1 -0.13609 0.13149 0.13142 0.12701 0.12677 RFO step: Lambda0=7.172669865D-07 Lambda=-2.73019379D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03124275 RMS(Int)= 0.00054572 Iteration 2 RMS(Cart)= 0.00060490 RMS(Int)= 0.00015388 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62578 -0.00019 0.00000 -0.00114 -0.00118 2.62461 R2 2.03340 -0.00001 0.00000 -0.00033 -0.00033 2.03307 R3 2.03020 -0.00003 0.00000 -0.00017 -0.00013 2.03007 R4 3.81734 0.00005 0.00000 -0.00924 -0.00947 3.80786 R5 4.52051 -0.00002 0.00000 0.01405 0.01414 4.53465 R6 2.62559 0.00011 0.00000 0.00063 0.00062 2.62620 R7 2.03302 0.00000 0.00000 0.00078 0.00078 2.03380 R8 2.03336 -0.00001 0.00000 0.00063 0.00063 2.03399 R9 2.03013 -0.00001 0.00000 -0.00016 -0.00016 2.02997 R10 3.81491 -0.00009 0.00000 0.01075 0.01073 3.82564 R11 4.52107 -0.00002 0.00000 0.02572 0.02571 4.54678 R12 4.81127 0.00001 0.00000 0.06167 0.06175 4.87303 R13 2.62560 -0.00016 0.00000 -0.00038 -0.00037 2.62523 R14 2.03342 -0.00003 0.00000 0.00008 0.00012 2.03354 R15 2.03021 -0.00004 0.00000 0.00048 0.00051 2.03072 R16 2.62551 0.00017 0.00000 0.00117 0.00120 2.62671 R17 2.03306 -0.00001 0.00000 0.00066 0.00066 2.03372 R18 2.03337 0.00000 0.00000 0.00086 0.00086 2.03422 R19 2.03009 0.00001 0.00000 -0.00009 -0.00009 2.03000 A1 2.07697 0.00001 0.00000 0.00389 0.00393 2.08090 A2 2.07465 -0.00001 0.00000 -0.00508 -0.00495 2.06970 A3 1.77782 0.00001 0.00000 -0.00801 -0.00828 1.76954 A4 1.57960 0.00001 0.00000 -0.02137 -0.02145 1.55815 A5 1.98623 0.00001 0.00000 -0.00098 -0.00107 1.98516 A6 1.75539 0.00000 0.00000 -0.00754 -0.00758 1.74781 A7 1.49312 0.00001 0.00000 0.00748 0.00761 1.50073 A8 2.14152 -0.00004 0.00000 0.02056 0.02035 2.16187 A9 2.10180 0.00008 0.00000 0.01184 0.01165 2.11344 A10 2.06295 0.00001 0.00000 -0.00264 -0.00260 2.06035 A11 2.06337 -0.00007 0.00000 -0.00689 -0.00682 2.05655 A12 2.07777 -0.00001 0.00000 -0.01259 -0.01255 2.06521 A13 2.07349 0.00003 0.00000 0.01607 0.01621 2.08970 A14 1.77828 -0.00005 0.00000 0.00604 0.00544 1.78372 A15 1.98641 -0.00001 0.00000 -0.00085 -0.00089 1.98551 A16 1.75336 0.00012 0.00000 0.00616 0.00653 1.75990 A17 1.68559 -0.00008 0.00000 -0.01697 -0.01686 1.66874 A18 1.27390 0.00003 0.00000 -0.02799 -0.02805 1.24585 A19 1.77794 -0.00002 0.00000 -0.01141 -0.01183 1.76611 A20 1.75529 0.00002 0.00000 0.00485 0.00492 1.76021 A21 1.57975 -0.00001 0.00000 -0.02272 -0.02286 1.55689 A22 2.14111 -0.00003 0.00000 0.01169 0.01143 2.15253 A23 2.07712 0.00002 0.00000 0.00313 0.00325 2.08036 A24 2.07472 -0.00003 0.00000 -0.00435 -0.00429 2.07043 A25 1.98619 0.00002 0.00000 -0.00198 -0.00208 1.98411 A26 2.10193 0.00003 0.00000 0.01344 0.01329 2.11522 A27 2.06301 0.00002 0.00000 -0.00248 -0.00247 2.06054 A28 2.06332 -0.00005 0.00000 -0.00684 -0.00683 2.05649 A29 1.77781 0.00001 0.00000 0.00815 0.00758 1.78538 A30 1.75454 0.00003 0.00000 0.00377 0.00412 1.75865 A31 1.68611 -0.00012 0.00000 -0.02302 -0.02289 1.66321 A32 2.07733 0.00002 0.00000 -0.01392 -0.01389 2.06344 A33 2.07336 0.00003 0.00000 0.02055 0.02070 2.09407 A34 1.98632 -0.00001 0.00000 -0.00055 -0.00063 1.98569 D1 3.10214 0.00000 0.00000 0.00684 0.00665 3.10879 D2 0.31705 -0.00004 0.00000 0.00111 0.00105 0.31810 D3 -0.62653 0.00003 0.00000 0.00255 0.00246 -0.62407 D4 2.87156 -0.00001 0.00000 -0.00318 -0.00314 2.86843 D5 1.19411 -0.00001 0.00000 0.01969 0.01972 1.21383 D6 -1.59098 -0.00005 0.00000 0.01396 0.01412 -1.57686 D7 1.61528 -0.00002 0.00000 0.01030 0.01012 1.62540 D8 -1.16981 -0.00005 0.00000 0.00457 0.00452 -1.16529 D9 2.24513 -0.00002 0.00000 0.00869 0.00836 2.25349 D10 -1.45449 0.00001 0.00000 0.00628 0.00611 -1.44838 D11 0.29974 0.00001 0.00000 0.02709 0.02716 0.32691 D12 -0.95984 0.00003 0.00000 -0.03407 -0.03403 -0.99388 D13 -3.10504 0.00001 0.00000 -0.03517 -0.03511 -3.14015 D14 -3.10488 0.00001 0.00000 -0.03262 -0.03262 -3.13749 D15 1.03311 -0.00001 0.00000 -0.03372 -0.03370 0.99942 D16 -3.10135 -0.00012 0.00000 0.01850 0.01876 -3.08259 D17 0.62762 -0.00012 0.00000 0.01398 0.01402 0.64165 D18 -1.19515 -0.00001 0.00000 0.02475 0.02500 -1.17016 D19 -0.31635 -0.00007 0.00000 0.02509 0.02518 -0.29116 D20 -2.87055 -0.00007 0.00000 0.02056 0.02044 -2.85011 D21 1.58985 0.00004 0.00000 0.03133 0.03142 1.62127 D22 0.96142 -0.00007 0.00000 -0.05972 -0.05969 0.90173 D23 3.10652 -0.00004 0.00000 -0.07048 -0.07048 3.03605 D24 -1.15599 -0.00007 0.00000 -0.07627 -0.07620 -1.23219 D25 3.10673 -0.00006 0.00000 -0.06892 -0.06890 3.03783 D26 -1.03135 -0.00003 0.00000 -0.07968 -0.07969 -1.11104 D27 0.98932 -0.00006 0.00000 -0.08547 -0.08541 0.90391 D28 -1.15609 -0.00007 0.00000 -0.07289 -0.07284 -1.22893 D29 0.98901 -0.00004 0.00000 -0.08365 -0.08363 0.90539 D30 3.00969 -0.00007 0.00000 -0.08944 -0.08936 2.92033 D31 1.19460 -0.00004 0.00000 0.01690 0.01687 1.21147 D32 -1.59094 -0.00006 0.00000 0.00551 0.00559 -1.58535 D33 1.61570 -0.00004 0.00000 0.00630 0.00615 1.62185 D34 -1.16984 -0.00006 0.00000 -0.00509 -0.00513 -1.17497 D35 3.10264 -0.00002 0.00000 0.01656 0.01637 3.11901 D36 0.31710 -0.00004 0.00000 0.00517 0.00509 0.32218 D37 -0.62575 0.00001 0.00000 0.01006 0.01000 -0.61574 D38 2.87190 -0.00001 0.00000 -0.00134 -0.00128 2.87062 D39 -1.19532 -0.00002 0.00000 0.02461 0.02480 -1.17052 D40 -3.10245 -0.00006 0.00000 0.02043 0.02067 -3.08178 D41 0.62772 -0.00014 0.00000 0.00951 0.00954 0.63727 D42 1.59015 0.00001 0.00000 0.03687 0.03692 1.62707 D43 -0.31697 -0.00003 0.00000 0.03269 0.03278 -0.28419 D44 -2.86998 -0.00011 0.00000 0.02177 0.02166 -2.84833 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.120521 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-1.458617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166286 0.719671 0.102102 2 6 0 -3.438816 -0.507930 -0.487570 3 6 0 -3.249157 -1.696061 0.207927 4 1 0 -3.294836 1.619205 -0.473900 5 1 0 -3.371226 0.843667 1.149323 6 1 0 -3.478766 -0.555530 -1.562015 7 1 0 -3.421473 -2.623937 -0.309629 8 1 0 -3.468755 -1.739223 1.258571 9 6 0 -1.155974 0.663093 0.227840 10 6 0 -0.964582 -0.498152 0.965943 11 6 0 -1.236966 -1.748796 0.423935 12 1 0 -0.954753 1.615629 0.686294 13 1 0 -0.955499 0.641159 -0.827680 14 1 0 -0.917208 -0.414651 2.037849 15 1 0 -1.125211 -2.612932 1.056041 16 1 0 -1.030983 -1.941024 -0.612689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388881 0.000000 3 C 2.419469 1.389727 0.000000 4 H 1.075855 2.132046 3.384961 0.000000 5 H 1.074266 2.123865 2.711337 1.800596 0.000000 6 H 2.119686 1.076241 2.118072 2.438708 3.052978 7 H 3.378514 2.123546 1.076341 4.248208 3.762359 8 H 2.734058 2.136817 1.074215 3.782954 2.587039 9 C 2.015035 2.663545 3.153953 2.445674 2.406051 10 C 2.660228 2.869604 2.688653 3.462142 2.761529 11 C 3.149474 2.686770 2.024439 4.047761 3.435422 12 H 2.456602 3.472467 4.057144 2.611905 2.578694 13 H 2.399633 2.757344 3.434523 2.560124 3.128145 14 H 3.176815 3.570007 3.229336 4.012302 2.897421 15 H 4.022714 3.488056 2.463959 4.995895 4.123271 16 H 3.485648 2.804830 2.377754 4.221317 4.041773 6 7 8 9 10 6 H 0.000000 7 H 2.418689 0.000000 8 H 3.058911 1.801168 0.000000 9 C 3.175529 4.028141 3.490342 0.000000 10 C 3.565809 3.490324 2.810120 1.389214 0.000000 11 C 3.223903 2.464966 2.382770 2.421202 1.389992 12 H 4.017396 5.005046 4.231163 1.076102 2.132222 13 H 2.887593 4.124349 4.041673 1.074613 2.124899 14 H 4.420459 4.082027 2.978617 2.120065 1.076197 15 H 4.077541 2.671702 2.509300 3.379231 2.122785 16 H 2.968579 2.504527 3.079784 2.739258 2.139712 11 12 13 14 15 11 C 0.000000 12 H 3.386420 0.000000 13 H 2.712499 1.800475 0.000000 14 H 2.118233 2.439293 3.054089 0.000000 15 H 1.076465 4.248117 3.763816 2.416538 0.000000 16 H 1.074229 3.787209 2.592217 3.060737 1.801387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932138 1.233559 0.277088 2 6 0 -1.407796 0.050586 -0.273653 3 6 0 -1.020823 -1.183898 0.233931 4 1 0 -1.227312 2.171867 -0.158704 5 1 0 -0.776073 1.279917 1.338946 6 1 0 -1.802449 0.081030 -1.274461 7 1 0 -1.372394 -2.072627 -0.261114 8 1 0 -0.880604 -1.304585 1.292096 9 6 0 1.004795 1.179245 -0.275816 10 6 0 1.408030 -0.031514 0.273167 11 6 0 0.947871 -1.240934 -0.234410 12 1 0 1.364511 2.097029 0.155777 13 1 0 0.843694 1.235256 -1.336807 14 1 0 1.809521 -0.025926 1.271652 15 1 0 1.246462 -2.148113 0.262226 16 1 0 0.795013 -1.356107 -1.291452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709116 4.0445405 2.4674817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6599451853 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.000096 0.000047 0.016425 Ang= -1.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619038158 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0017 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 0.001316039 0.000639071 0.000342190 2 6 -0.001234689 -0.002729989 -0.001174289 3 6 -0.001433205 0.001535145 -0.000275631 4 1 -0.000657957 -0.000259045 -0.000410216 5 1 0.001112781 0.000405154 0.000322666 6 1 0.000344395 0.000154077 0.000120804 7 1 0.000235057 -0.000266281 0.000710728 8 1 -0.000460795 0.001196681 -0.000180191 9 6 -0.001353971 -0.000421665 -0.000619556 10 6 0.001679956 -0.002854342 0.000856964 11 6 0.000838527 0.001291671 0.000605264 12 1 -0.000192759 -0.000319174 0.000475715 13 1 -0.000690227 0.000318180 -0.000009884 14 1 -0.000388823 0.000172496 -0.000156822 15 1 -0.000109500 -0.000340148 -0.000803920 16 1 0.000995171 0.001478168 0.000196181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854342 RMS 0.000954304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265171 RMS 0.000509754 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04496 0.00535 0.00817 0.01233 0.01383 Eigenvalues --- 0.01539 0.01970 0.02038 0.02161 0.02404 Eigenvalues --- 0.02476 0.03170 0.03921 0.04130 0.05278 Eigenvalues --- 0.05989 0.06178 0.06461 0.06603 0.06765 Eigenvalues --- 0.07126 0.07747 0.08600 0.11362 0.13468 Eigenvalues --- 0.13757 0.14026 0.16233 0.32066 0.32392 Eigenvalues --- 0.36111 0.37372 0.38788 0.39003 0.39802 Eigenvalues --- 0.39848 0.40329 0.40362 0.40523 0.43221 Eigenvalues --- 0.47994 0.54446 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.58253 0.40398 -0.16433 -0.15384 -0.15031 A8 R16 D36 R6 D38 1 -0.14407 0.13025 -0.12806 0.12594 0.12587 RFO step: Lambda0=4.611950933D-05 Lambda=-5.75545454D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02767663 RMS(Int)= 0.00043155 Iteration 2 RMS(Cart)= 0.00047190 RMS(Int)= 0.00011992 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62461 0.00067 0.00000 0.00082 0.00079 2.62540 R2 2.03307 0.00008 0.00000 0.00029 0.00029 2.03336 R3 2.03007 0.00046 0.00000 -0.00003 0.00001 2.03008 R4 3.80786 0.00010 0.00000 0.01023 0.01005 3.81792 R5 4.53465 -0.00044 0.00000 -0.01426 -0.01419 4.52046 R6 2.62620 -0.00176 0.00000 -0.00085 -0.00085 2.62535 R7 2.03380 -0.00014 0.00000 -0.00071 -0.00071 2.03309 R8 2.03399 -0.00015 0.00000 -0.00061 -0.00061 2.03338 R9 2.02997 -0.00013 0.00000 0.00001 0.00001 2.02999 R10 3.82564 0.00174 0.00000 -0.00726 -0.00728 3.81836 R11 4.54678 -0.00019 0.00000 -0.02482 -0.02483 4.52195 R12 4.87303 -0.00054 0.00000 -0.05706 -0.05699 4.81603 R13 2.62523 0.00054 0.00000 0.00016 0.00017 2.62540 R14 2.03354 0.00014 0.00000 -0.00015 -0.00013 2.03341 R15 2.03072 0.00013 0.00000 -0.00072 -0.00069 2.03003 R16 2.62671 -0.00227 0.00000 -0.00134 -0.00131 2.62539 R17 2.03372 -0.00016 0.00000 -0.00065 -0.00065 2.03307 R18 2.03422 -0.00021 0.00000 -0.00084 -0.00084 2.03338 R19 2.03000 -0.00026 0.00000 -0.00002 -0.00002 2.02998 A1 2.08090 -0.00048 0.00000 -0.00390 -0.00388 2.07702 A2 2.06970 0.00029 0.00000 0.00503 0.00513 2.07483 A3 1.76954 0.00002 0.00000 0.00730 0.00708 1.77662 A4 1.55815 0.00004 0.00000 0.01883 0.01877 1.57692 A5 1.98516 0.00017 0.00000 0.00137 0.00130 1.98647 A6 1.74781 0.00035 0.00000 0.00781 0.00778 1.75559 A7 1.50073 0.00006 0.00000 -0.00616 -0.00605 1.49468 A8 2.16187 -0.00024 0.00000 -0.01967 -0.01984 2.14203 A9 2.11344 -0.00067 0.00000 -0.00975 -0.00990 2.10354 A10 2.06035 0.00000 0.00000 0.00225 0.00229 2.06264 A11 2.05655 0.00058 0.00000 0.00605 0.00611 2.06266 A12 2.06521 -0.00021 0.00000 0.01037 0.01040 2.07562 A13 2.08970 -0.00009 0.00000 -0.01401 -0.01390 2.07580 A14 1.78372 0.00030 0.00000 -0.00447 -0.00494 1.77878 A15 1.98551 0.00016 0.00000 0.00103 0.00100 1.98651 A16 1.75990 -0.00019 0.00000 -0.00467 -0.00438 1.75551 A17 1.66874 0.00015 0.00000 0.01369 0.01376 1.68250 A18 1.24585 0.00025 0.00000 0.02670 0.02666 1.27251 A19 1.76611 0.00045 0.00000 0.01121 0.01088 1.77698 A20 1.76021 -0.00006 0.00000 -0.00437 -0.00431 1.75590 A21 1.55689 0.00030 0.00000 0.02062 0.02052 1.57741 A22 2.15253 -0.00022 0.00000 -0.01134 -0.01156 2.14097 A23 2.08036 -0.00043 0.00000 -0.00314 -0.00306 2.07731 A24 2.07043 0.00047 0.00000 0.00435 0.00440 2.07483 A25 1.98411 -0.00007 0.00000 0.00223 0.00215 1.98626 A26 2.11522 -0.00067 0.00000 -0.01171 -0.01182 2.10340 A27 2.06054 -0.00006 0.00000 0.00216 0.00217 2.06271 A28 2.05649 0.00062 0.00000 0.00629 0.00630 2.06279 A29 1.78538 0.00020 0.00000 -0.00612 -0.00656 1.77882 A30 1.75865 -0.00002 0.00000 -0.00361 -0.00334 1.75531 A31 1.66321 0.00043 0.00000 0.01928 0.01938 1.68259 A32 2.06344 -0.00007 0.00000 0.01228 0.01231 2.07575 A33 2.09407 -0.00043 0.00000 -0.01850 -0.01839 2.07568 A34 1.98569 0.00017 0.00000 0.00090 0.00084 1.98653 D1 3.10879 0.00015 0.00000 -0.00462 -0.00477 3.10402 D2 0.31810 0.00033 0.00000 -0.00125 -0.00130 0.31680 D3 -0.62407 0.00016 0.00000 0.00039 0.00033 -0.62374 D4 2.86843 0.00035 0.00000 0.00377 0.00380 2.87223 D5 1.21383 -0.00009 0.00000 -0.01735 -0.01732 1.19652 D6 -1.57686 0.00009 0.00000 -0.01397 -0.01384 -1.59070 D7 1.62540 0.00003 0.00000 -0.00839 -0.00853 1.61687 D8 -1.16529 0.00021 0.00000 -0.00501 -0.00506 -1.17034 D9 2.25349 -0.00009 0.00000 -0.00859 -0.00884 2.24466 D10 -1.44838 -0.00029 0.00000 -0.00565 -0.00577 -1.45415 D11 0.32691 -0.00022 0.00000 -0.02441 -0.02432 0.30259 D12 -0.99388 -0.00033 0.00000 0.03023 0.03026 -0.96362 D13 -3.14015 -0.00001 0.00000 0.03120 0.03125 -3.10890 D14 -3.13749 0.00006 0.00000 0.02915 0.02915 -3.10834 D15 0.99942 0.00038 0.00000 0.03012 0.03014 1.02956 D16 -3.08259 0.00036 0.00000 -0.01831 -0.01812 -3.10071 D17 0.64165 0.00057 0.00000 -0.01393 -0.01389 0.62775 D18 -1.17016 0.00023 0.00000 -0.02251 -0.02231 -1.19247 D19 -0.29116 0.00007 0.00000 -0.02240 -0.02233 -0.31350 D20 -2.85011 0.00028 0.00000 -0.01802 -0.01811 -2.86822 D21 1.62127 -0.00006 0.00000 -0.02660 -0.02652 1.59475 D22 0.90173 0.00076 0.00000 0.05261 0.05263 0.95436 D23 3.03605 0.00074 0.00000 0.06235 0.06236 3.09840 D24 -1.23219 0.00103 0.00000 0.06750 0.06754 -1.16465 D25 3.03783 0.00057 0.00000 0.06047 0.06048 3.09832 D26 -1.11104 0.00055 0.00000 0.07022 0.07021 -1.04083 D27 0.90391 0.00083 0.00000 0.07536 0.07540 0.97930 D28 -1.22893 0.00073 0.00000 0.06415 0.06419 -1.16473 D29 0.90539 0.00071 0.00000 0.07390 0.07392 0.97931 D30 2.92033 0.00100 0.00000 0.07904 0.07911 2.99944 D31 1.21147 0.00004 0.00000 -0.01511 -0.01512 1.19635 D32 -1.58535 0.00028 0.00000 -0.00579 -0.00572 -1.59107 D33 1.62185 0.00015 0.00000 -0.00517 -0.00529 1.61656 D34 -1.17497 0.00039 0.00000 0.00415 0.00412 -1.17086 D35 3.11901 0.00009 0.00000 -0.01428 -0.01443 3.10458 D36 0.32218 0.00032 0.00000 -0.00496 -0.00502 0.31716 D37 -0.61574 0.00003 0.00000 -0.00732 -0.00736 -0.62310 D38 2.87062 0.00026 0.00000 0.00200 0.00204 2.87267 D39 -1.17052 0.00038 0.00000 -0.02177 -0.02161 -1.19213 D40 -3.08178 0.00031 0.00000 -0.01861 -0.01843 -3.10021 D41 0.63727 0.00087 0.00000 -0.00910 -0.00908 0.62818 D42 1.62707 0.00001 0.00000 -0.03184 -0.03180 1.59527 D43 -0.28419 -0.00005 0.00000 -0.02869 -0.02862 -0.31281 D44 -2.84833 0.00050 0.00000 -0.01918 -0.01928 -2.86760 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.104934 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-2.819283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167544 0.717291 0.081302 2 6 0 -3.440642 -0.517860 -0.493132 3 6 0 -3.248744 -1.689499 0.228340 4 1 0 -3.291510 1.607008 -0.511002 5 1 0 -3.371511 0.859956 1.126340 6 1 0 -3.476629 -0.582214 -1.566469 7 1 0 -3.432018 -2.633681 -0.254101 8 1 0 -3.460812 -1.692025 1.281420 9 6 0 -1.154870 0.659413 0.247522 10 6 0 -0.962917 -0.509525 0.973400 11 6 0 -1.236589 -1.746713 0.403645 12 1 0 -0.968169 1.606148 0.723634 13 1 0 -0.947099 0.655680 -0.806435 14 1 0 -0.926255 -0.441103 2.046448 15 1 0 -1.115625 -2.633260 1.001325 16 1 0 -1.029556 -1.895429 -0.639893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389300 0.000000 3 C 2.412643 1.389275 0.000000 4 H 1.076006 2.130170 3.378670 0.000000 5 H 1.074271 2.127403 2.705770 1.801493 0.000000 6 H 2.121178 1.075866 2.121167 2.437411 3.056489 7 H 3.378084 2.129298 1.076020 4.250786 3.756963 8 H 2.707598 2.127935 1.074223 3.758332 2.558247 9 C 2.020355 2.675685 3.146754 2.457342 2.392913 10 C 2.676060 2.879220 2.678144 3.479297 2.774922 11 C 3.147031 2.678084 2.020587 4.038159 3.445997 12 H 2.457622 3.479231 4.038270 2.631016 2.548534 13 H 2.392122 2.773645 3.445024 2.547267 3.107269 14 H 3.197976 3.574563 3.202805 4.041008 2.918669 15 H 4.035220 3.480520 2.457312 5.000148 4.160192 16 H 3.452162 2.780750 2.391868 4.171345 4.024484 6 7 8 9 10 6 H 0.000000 7 H 2.435737 0.000000 8 H 3.056534 1.801490 0.000000 9 C 3.197306 4.035033 3.451894 0.000000 10 C 3.574208 3.480697 2.780766 1.389302 0.000000 11 C 3.202371 2.457488 2.391787 2.412570 1.389299 12 H 4.040529 5.000267 4.171611 1.076033 2.130372 13 H 2.916943 4.159302 4.023631 1.074248 2.127385 14 H 4.424646 4.047069 2.928148 2.121211 1.075852 15 H 4.046565 2.634724 2.542494 3.378084 2.129401 16 H 2.927669 2.542769 3.105450 2.707476 2.127882 11 12 13 14 15 11 C 0.000000 12 H 3.378775 0.000000 13 H 2.705474 1.801373 0.000000 14 H 2.121256 2.437792 3.056520 0.000000 15 H 1.076020 4.251051 3.756797 2.435917 0.000000 16 H 1.074221 3.758193 2.557869 3.056495 1.801499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978011 1.204838 0.258968 2 6 0 -1.412557 -0.000851 -0.277350 3 6 0 -0.976172 -1.207800 0.254558 4 1 0 -1.303756 2.124904 -0.193977 5 1 0 -0.822332 1.274783 1.319595 6 1 0 -1.804763 0.000686 -1.279179 7 1 0 -1.298827 -2.125866 -0.204645 8 1 0 -0.823676 -1.283460 1.315207 9 6 0 0.974847 1.207144 -0.258888 10 6 0 1.412725 0.002616 0.277335 11 6 0 0.979228 -1.205417 -0.254535 12 1 0 1.298583 2.128272 0.193403 13 1 0 0.818084 1.276465 -1.319373 14 1 0 1.805420 0.005178 1.278955 15 1 0 1.303903 -2.122761 0.204688 16 1 0 0.827013 -1.281384 -1.315200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901859 4.0332347 2.4711421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7469899910 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.000086 -0.000137 -0.015424 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320376 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0017 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 0.000002578 -0.000007775 -0.000019760 2 6 0.000030539 0.000017060 0.000075973 3 6 -0.000052294 -0.000048975 -0.000074971 4 1 0.000035223 -0.000003468 -0.000002502 5 1 0.000012442 -0.000003447 -0.000025392 6 1 0.000014963 0.000005716 0.000010353 7 1 0.000012304 -0.000054299 0.000094854 8 1 0.000009362 0.000089697 0.000002434 9 6 -0.000005387 0.000038655 0.000004221 10 6 -0.000047393 0.000013550 -0.000082564 11 6 0.000035387 -0.000034332 0.000081654 12 1 -0.000055654 -0.000031789 0.000023918 13 1 0.000042254 -0.000008751 0.000016835 14 1 -0.000024580 0.000005236 -0.000004618 15 1 0.000009164 -0.000056734 -0.000083921 16 1 -0.000018907 0.000079656 -0.000016515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094854 RMS 0.000042220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064673 RMS 0.000024179 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04496 0.00541 0.00852 0.01252 0.01367 Eigenvalues --- 0.01531 0.01972 0.02036 0.02163 0.02451 Eigenvalues --- 0.02473 0.03180 0.03915 0.04130 0.05332 Eigenvalues --- 0.05995 0.06184 0.06499 0.06622 0.06780 Eigenvalues --- 0.07148 0.07763 0.08613 0.11399 0.13539 Eigenvalues --- 0.13704 0.13957 0.16218 0.32147 0.32433 Eigenvalues --- 0.36164 0.37454 0.38793 0.39004 0.39802 Eigenvalues --- 0.39848 0.40329 0.40363 0.40524 0.43253 Eigenvalues --- 0.47997 0.54484 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 0.58530 -0.40125 0.16549 0.15130 0.14938 A8 R16 D36 D19 R11 1 0.14181 -0.12969 0.12701 0.12649 -0.12593 RFO step: Lambda0=1.780009255D-08 Lambda=-5.32739804D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382155 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00004 0.00000 -0.00008 -0.00008 2.62531 R2 2.03336 -0.00001 0.00000 -0.00005 -0.00005 2.03330 R3 2.03008 -0.00002 0.00000 -0.00012 -0.00012 2.02996 R4 3.81792 -0.00004 0.00000 -0.00067 -0.00068 3.81724 R5 4.52046 0.00001 0.00000 0.00117 0.00118 4.52163 R6 2.62535 0.00000 0.00000 0.00016 0.00016 2.62551 R7 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R8 2.03338 0.00000 0.00000 -0.00004 -0.00004 2.03334 R9 2.02999 0.00000 0.00000 0.00008 0.00008 2.03007 R10 3.81836 0.00000 0.00000 -0.00071 -0.00071 3.81765 R11 4.52195 -0.00001 0.00000 -0.00080 -0.00080 4.52115 R12 4.81603 -0.00003 0.00000 -0.00548 -0.00548 4.81055 R13 2.62540 -0.00005 0.00000 -0.00017 -0.00017 2.62523 R14 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03332 R15 2.03003 -0.00002 0.00000 -0.00003 -0.00003 2.03001 R16 2.62539 -0.00001 0.00000 0.00006 0.00006 2.62545 R17 2.03307 -0.00001 0.00000 0.00001 0.00001 2.03308 R18 2.03338 0.00000 0.00000 -0.00002 -0.00002 2.03336 R19 2.02998 0.00000 0.00000 0.00008 0.00008 2.03007 A1 2.07702 0.00003 0.00000 0.00042 0.00042 2.07744 A2 2.07483 -0.00003 0.00000 -0.00055 -0.00055 2.07428 A3 1.77662 0.00000 0.00000 0.00129 0.00129 1.77791 A4 1.57692 0.00002 0.00000 0.00311 0.00311 1.58003 A5 1.98647 0.00000 0.00000 0.00000 0.00000 1.98646 A6 1.75559 -0.00002 0.00000 -0.00106 -0.00106 1.75453 A7 1.49468 -0.00001 0.00000 -0.00238 -0.00238 1.49230 A8 2.14203 0.00002 0.00000 -0.00057 -0.00057 2.14146 A9 2.10354 0.00002 0.00000 -0.00060 -0.00061 2.10293 A10 2.06264 -0.00001 0.00000 0.00031 0.00031 2.06295 A11 2.06266 -0.00001 0.00000 0.00013 0.00013 2.06279 A12 2.07562 0.00005 0.00000 0.00206 0.00207 2.07768 A13 2.07580 -0.00003 0.00000 -0.00124 -0.00124 2.07456 A14 1.77878 -0.00003 0.00000 -0.00162 -0.00163 1.77715 A15 1.98651 -0.00001 0.00000 -0.00012 -0.00012 1.98639 A16 1.75551 -0.00002 0.00000 -0.00075 -0.00074 1.75477 A17 1.68250 0.00003 0.00000 0.00110 0.00111 1.68361 A18 1.27251 -0.00001 0.00000 0.00152 0.00152 1.27404 A19 1.77698 -0.00001 0.00000 0.00046 0.00046 1.77744 A20 1.75590 -0.00001 0.00000 -0.00077 -0.00077 1.75513 A21 1.57741 0.00000 0.00000 0.00219 0.00219 1.57960 A22 2.14097 0.00003 0.00000 0.00081 0.00081 2.14178 A23 2.07731 0.00001 0.00000 -0.00009 -0.00009 2.07722 A24 2.07483 -0.00003 0.00000 -0.00056 -0.00056 2.07427 A25 1.98626 0.00001 0.00000 0.00024 0.00024 1.98649 A26 2.10340 0.00005 0.00000 -0.00019 -0.00019 2.10321 A27 2.06271 -0.00002 0.00000 0.00024 0.00025 2.06295 A28 2.06279 -0.00003 0.00000 -0.00014 -0.00014 2.06264 A29 1.77882 -0.00003 0.00000 -0.00167 -0.00168 1.77715 A30 1.75531 -0.00001 0.00000 -0.00008 -0.00007 1.75524 A31 1.68259 0.00002 0.00000 0.00051 0.00051 1.68310 A32 2.07575 0.00004 0.00000 0.00159 0.00159 2.07734 A33 2.07568 -0.00002 0.00000 -0.00070 -0.00070 2.07499 A34 1.98653 -0.00001 0.00000 -0.00020 -0.00020 1.98633 D1 3.10402 0.00000 0.00000 -0.00189 -0.00190 3.10212 D2 0.31680 -0.00001 0.00000 -0.00141 -0.00141 0.31539 D3 -0.62374 -0.00001 0.00000 -0.00214 -0.00215 -0.62589 D4 2.87223 -0.00002 0.00000 -0.00166 -0.00166 2.87056 D5 1.19652 0.00001 0.00000 -0.00163 -0.00163 1.19489 D6 -1.59070 0.00000 0.00000 -0.00115 -0.00115 -1.59185 D7 1.61687 0.00001 0.00000 -0.00088 -0.00088 1.61599 D8 -1.17034 0.00000 0.00000 -0.00040 -0.00040 -1.17074 D9 2.24466 0.00001 0.00000 0.00041 0.00040 2.24506 D10 -1.45415 0.00001 0.00000 0.00032 0.00032 -1.45384 D11 0.30259 0.00000 0.00000 -0.00314 -0.00315 0.29944 D12 -0.96362 0.00005 0.00000 0.00476 0.00476 -0.95885 D13 -3.10890 0.00004 0.00000 0.00498 0.00498 -3.10392 D14 -3.10834 0.00002 0.00000 0.00424 0.00424 -3.10410 D15 1.02956 0.00002 0.00000 0.00446 0.00446 1.03402 D16 -3.10071 0.00000 0.00000 -0.00198 -0.00197 -3.10268 D17 0.62775 -0.00003 0.00000 -0.00323 -0.00323 0.62452 D18 -1.19247 -0.00003 0.00000 -0.00309 -0.00309 -1.19556 D19 -0.31350 0.00000 0.00000 -0.00242 -0.00242 -0.31592 D20 -2.86822 -0.00002 0.00000 -0.00367 -0.00367 -2.87190 D21 1.59475 -0.00002 0.00000 -0.00354 -0.00354 1.59121 D22 0.95436 0.00000 0.00000 0.00629 0.00628 0.96065 D23 3.09840 0.00003 0.00000 0.00738 0.00738 3.10578 D24 -1.16465 0.00002 0.00000 0.00729 0.00729 -1.15736 D25 3.09832 0.00004 0.00000 0.00766 0.00766 3.10598 D26 -1.04083 0.00006 0.00000 0.00876 0.00876 -1.03207 D27 0.97930 0.00006 0.00000 0.00867 0.00867 0.98797 D28 -1.16473 0.00003 0.00000 0.00767 0.00767 -1.15707 D29 0.97931 0.00006 0.00000 0.00876 0.00876 0.98807 D30 2.99944 0.00005 0.00000 0.00867 0.00868 3.00811 D31 1.19635 0.00000 0.00000 -0.00138 -0.00138 1.19497 D32 -1.59107 0.00000 0.00000 -0.00107 -0.00107 -1.59213 D33 1.61656 0.00000 0.00000 -0.00043 -0.00043 1.61613 D34 -1.17086 0.00000 0.00000 -0.00012 -0.00012 -1.17097 D35 3.10458 -0.00001 0.00000 -0.00205 -0.00205 3.10253 D36 0.31716 -0.00001 0.00000 -0.00174 -0.00174 0.31542 D37 -0.62310 -0.00002 0.00000 -0.00273 -0.00273 -0.62583 D38 2.87267 -0.00002 0.00000 -0.00242 -0.00241 2.87025 D39 -1.19213 -0.00003 0.00000 -0.00376 -0.00376 -1.19588 D40 -3.10021 -0.00002 0.00000 -0.00323 -0.00322 -3.10343 D41 0.62818 -0.00004 0.00000 -0.00444 -0.00444 0.62375 D42 1.59527 -0.00003 0.00000 -0.00399 -0.00399 1.59128 D43 -0.31281 -0.00001 0.00000 -0.00346 -0.00346 -0.31627 D44 -2.86760 -0.00003 0.00000 -0.00467 -0.00467 -2.87227 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014783 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-2.655144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167061 0.717004 0.078813 2 6 0 -3.440387 -0.519153 -0.493235 3 6 0 -3.248894 -1.689038 0.231352 4 1 0 -3.288668 1.605685 -0.515481 5 1 0 -3.373399 0.861884 1.123015 6 1 0 -3.475635 -0.586057 -1.566419 7 1 0 -3.433362 -2.635407 -0.246278 8 1 0 -3.458804 -1.686723 1.284909 9 6 0 -1.155128 0.659834 0.249822 10 6 0 -0.963711 -0.510508 0.973399 11 6 0 -1.236596 -1.746460 0.400518 12 1 0 -0.970956 1.605583 0.728766 13 1 0 -0.943659 0.658472 -0.803389 14 1 0 -0.928459 -0.444633 2.046660 15 1 0 -1.113747 -2.635514 0.994055 16 1 0 -1.032023 -1.890780 -0.644166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389256 0.000000 3 C 2.412261 1.389361 0.000000 4 H 1.075977 2.130365 3.378541 0.000000 5 H 1.074207 2.126973 2.705137 1.801412 0.000000 6 H 2.121315 1.075845 2.121310 2.437860 3.056147 7 H 3.378648 2.130626 1.075999 4.252091 3.756275 8 H 2.705122 2.127287 1.074267 3.756368 2.555171 9 C 2.019996 2.676668 3.146648 2.456077 2.392491 10 C 2.676158 2.878370 2.676122 3.478572 2.777129 11 C 3.146243 2.676148 2.020212 4.035707 3.448389 12 H 2.456600 3.479350 4.036204 2.630577 2.545634 13 H 2.392744 2.777886 3.449000 2.545422 3.107418 14 H 3.198931 3.573010 3.198172 4.042147 2.921958 15 H 4.036477 3.479119 2.456906 4.999675 4.165867 16 H 3.446973 2.775672 2.392018 4.163445 4.022702 6 7 8 9 10 6 H 0.000000 7 H 2.438113 0.000000 8 H 3.056439 1.801440 0.000000 9 C 3.199332 4.036716 3.447412 0.000000 10 C 3.572974 3.478791 2.775970 1.389210 0.000000 11 C 3.198229 2.456492 2.392472 2.412384 1.389329 12 H 4.042842 5.000015 4.163887 1.075987 2.130197 13 H 2.922665 4.166369 4.023292 1.074233 2.126945 14 H 4.422945 4.041237 2.919879 2.121285 1.075858 15 H 4.041635 2.630407 2.546388 3.378596 2.130396 16 H 2.919604 2.545430 3.106805 2.705550 2.127518 11 12 13 14 15 11 C 0.000000 12 H 3.378535 0.000000 13 H 2.705347 1.801461 0.000000 14 H 2.121199 2.437629 3.056117 0.000000 15 H 1.076009 4.251784 3.756338 2.437677 0.000000 16 H 1.074264 3.756757 2.555747 3.056569 1.801410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974334 1.208146 0.256302 2 6 0 -1.412207 0.002783 -0.277925 3 6 0 -0.979361 -1.204109 0.257220 4 1 0 -1.295310 2.128488 -0.199409 5 1 0 -0.821208 1.279708 1.317129 6 1 0 -1.803395 0.003152 -1.280129 7 1 0 -1.304486 -2.123592 -0.197334 8 1 0 -0.825223 -1.275460 1.317975 9 6 0 0.979540 1.204294 -0.256286 10 6 0 1.411981 -0.002992 0.277903 11 6 0 0.974243 -1.208083 -0.257240 12 1 0 1.304830 2.123065 0.199558 13 1 0 0.826979 1.276623 -1.317168 14 1 0 1.803208 -0.004392 1.280106 15 1 0 1.296141 -2.128710 0.197320 16 1 0 0.819287 -1.279112 -1.317894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904548 4.0352514 2.4723244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7743175145 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 0.000108 0.001669 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322018 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 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 0.000018312 0.000032699 -0.000029072 2 6 -0.000046610 -0.000143558 -0.000043973 3 6 -0.000021869 0.000087098 -0.000031256 4 1 -0.000063313 -0.000016124 -0.000024696 5 1 0.000052411 0.000032384 0.000045588 6 1 -0.000003394 0.000000961 -0.000004278 7 1 -0.000035899 0.000042159 -0.000040183 8 1 0.000010018 -0.000007883 -0.000011961 9 6 -0.000014741 -0.000007617 0.000004804 10 6 0.000114049 -0.000171777 0.000067004 11 6 0.000007288 0.000063757 0.000049706 12 1 0.000016825 -0.000007638 0.000013573 13 1 -0.000073449 0.000031069 -0.000034841 14 1 0.000009124 0.000004736 -0.000004613 15 1 -0.000003971 0.000031945 0.000022610 16 1 0.000035218 0.000027788 0.000021588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171777 RMS 0.000049565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106732 RMS 0.000033367 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04833 0.00501 0.00865 0.01205 0.01271 Eigenvalues --- 0.01450 0.01904 0.02015 0.02153 0.02474 Eigenvalues --- 0.02570 0.03220 0.03941 0.04121 0.05434 Eigenvalues --- 0.05998 0.06189 0.06568 0.06646 0.06777 Eigenvalues --- 0.07150 0.08000 0.08622 0.11406 0.13703 Eigenvalues --- 0.13744 0.13954 0.16224 0.32177 0.32744 Eigenvalues --- 0.36164 0.37469 0.38794 0.39004 0.39802 Eigenvalues --- 0.39848 0.40329 0.40364 0.40528 0.43259 Eigenvalues --- 0.48003 0.54488 Eigenvectors required to have negative eigenvalues: R10 R4 D35 A22 D9 1 -0.60343 0.38259 -0.15723 -0.14444 -0.14201 R16 A8 D41 R6 D38 1 0.13676 -0.13344 0.13321 0.13213 0.13185 RFO step: Lambda0=2.127903900D-08 Lambda=-1.19271739D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072855 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00004 0.00000 0.00004 0.00004 2.62535 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.02996 0.00006 0.00000 0.00006 0.00006 2.03002 R4 3.81724 0.00005 0.00000 0.00166 0.00166 3.81890 R5 4.52163 -0.00003 0.00000 -0.00093 -0.00093 4.52070 R6 2.62551 -0.00011 0.00000 -0.00031 -0.00031 2.62520 R7 2.03305 0.00000 0.00000 0.00001 0.00001 2.03307 R8 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02998 R10 3.81765 0.00008 0.00000 0.00126 0.00126 3.81890 R11 4.52115 0.00000 0.00000 -0.00067 -0.00067 4.52048 R12 4.81055 -0.00001 0.00000 -0.00080 -0.00080 4.80975 R13 2.62523 0.00009 0.00000 0.00019 0.00019 2.62541 R14 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R15 2.03001 0.00004 0.00000 0.00000 0.00000 2.03001 R16 2.62545 -0.00011 0.00000 -0.00024 -0.00024 2.62522 R17 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03305 R18 2.03336 -0.00001 0.00000 -0.00006 -0.00006 2.03331 R19 2.03007 -0.00002 0.00000 -0.00008 -0.00008 2.02999 A1 2.07744 -0.00004 0.00000 -0.00053 -0.00053 2.07691 A2 2.07428 0.00004 0.00000 0.00071 0.00071 2.07499 A3 1.77791 0.00000 0.00000 -0.00036 -0.00036 1.77755 A4 1.58003 0.00000 0.00000 -0.00036 -0.00036 1.57967 A5 1.98646 0.00001 0.00000 0.00017 0.00017 1.98663 A6 1.75453 0.00004 0.00000 0.00105 0.00105 1.75558 A7 1.49230 0.00001 0.00000 0.00071 0.00071 1.49301 A8 2.14146 -0.00003 0.00000 -0.00113 -0.00113 2.14033 A9 2.10293 -0.00002 0.00000 0.00028 0.00028 2.10321 A10 2.06295 0.00000 0.00000 -0.00008 -0.00008 2.06287 A11 2.06279 0.00002 0.00000 0.00014 0.00014 2.06293 A12 2.07768 -0.00006 0.00000 -0.00072 -0.00072 2.07696 A13 2.07456 0.00002 0.00000 0.00029 0.00029 2.07485 A14 1.77715 0.00004 0.00000 0.00031 0.00031 1.77746 A15 1.98639 0.00002 0.00000 0.00029 0.00029 1.98668 A16 1.75477 0.00004 0.00000 0.00078 0.00078 1.75556 A17 1.68361 -0.00005 0.00000 -0.00082 -0.00082 1.68279 A18 1.27404 0.00003 0.00000 0.00113 0.00113 1.27517 A19 1.77744 0.00003 0.00000 0.00027 0.00027 1.77771 A20 1.75513 0.00001 0.00000 0.00003 0.00003 1.75516 A21 1.57960 0.00001 0.00000 0.00016 0.00016 1.57976 A22 2.14178 -0.00005 0.00000 -0.00128 -0.00128 2.14050 A23 2.07722 -0.00002 0.00000 -0.00022 -0.00022 2.07700 A24 2.07427 0.00005 0.00000 0.00072 0.00072 2.07498 A25 1.98649 -0.00002 0.00000 0.00012 0.00012 1.98661 A26 2.10321 -0.00006 0.00000 -0.00016 -0.00016 2.10305 A27 2.06295 0.00001 0.00000 -0.00010 -0.00010 2.06285 A28 2.06264 0.00005 0.00000 0.00039 0.00039 2.06303 A29 1.77715 0.00004 0.00000 0.00030 0.00030 1.77744 A30 1.75524 0.00002 0.00000 0.00005 0.00005 1.75529 A31 1.68310 -0.00002 0.00000 -0.00005 -0.00005 1.68306 A32 2.07734 -0.00003 0.00000 -0.00016 -0.00016 2.07718 A33 2.07499 -0.00002 0.00000 -0.00037 -0.00037 2.07461 A34 1.98633 0.00002 0.00000 0.00037 0.00037 1.98670 D1 3.10212 0.00001 0.00000 0.00075 0.00075 3.10287 D2 0.31539 0.00002 0.00000 -0.00032 -0.00032 0.31506 D3 -0.62589 0.00002 0.00000 0.00145 0.00145 -0.62444 D4 2.87056 0.00003 0.00000 0.00037 0.00037 2.87093 D5 1.19489 -0.00002 0.00000 -0.00006 -0.00006 1.19482 D6 -1.59185 -0.00002 0.00000 -0.00114 -0.00114 -1.59298 D7 1.61599 0.00000 0.00000 0.00012 0.00012 1.61611 D8 -1.17074 0.00000 0.00000 -0.00095 -0.00095 -1.17170 D9 2.24506 -0.00002 0.00000 -0.00110 -0.00110 2.24396 D10 -1.45384 -0.00003 0.00000 -0.00068 -0.00068 -1.45452 D11 0.29944 -0.00002 0.00000 -0.00026 -0.00026 0.29918 D12 -0.95885 -0.00003 0.00000 -0.00027 -0.00027 -0.95912 D13 -3.10392 -0.00002 0.00000 -0.00014 -0.00014 -3.10406 D14 -3.10410 0.00000 0.00000 0.00005 0.00005 -3.10405 D15 1.03402 0.00001 0.00000 0.00018 0.00018 1.03420 D16 -3.10268 -0.00001 0.00000 -0.00056 -0.00056 -3.10324 D17 0.62452 0.00002 0.00000 -0.00038 -0.00038 0.62414 D18 -1.19556 0.00005 0.00000 0.00030 0.00030 -1.19525 D19 -0.31592 -0.00002 0.00000 0.00047 0.00048 -0.31544 D20 -2.87190 0.00002 0.00000 0.00065 0.00065 -2.87125 D21 1.59121 0.00004 0.00000 0.00133 0.00133 1.59254 D22 0.96065 0.00002 0.00000 -0.00061 -0.00061 0.96004 D23 3.10578 0.00001 0.00000 -0.00065 -0.00065 3.10513 D24 -1.15736 0.00003 0.00000 -0.00027 -0.00027 -1.15763 D25 3.10598 -0.00002 0.00000 -0.00099 -0.00099 3.10499 D26 -1.03207 -0.00002 0.00000 -0.00104 -0.00104 -1.03310 D27 0.98797 0.00000 0.00000 -0.00066 -0.00066 0.98732 D28 -1.15707 0.00000 0.00000 -0.00074 -0.00074 -1.15780 D29 0.98807 -0.00001 0.00000 -0.00078 -0.00078 0.98729 D30 3.00811 0.00001 0.00000 -0.00040 -0.00040 3.00771 D31 1.19497 -0.00002 0.00000 -0.00009 -0.00009 1.19488 D32 -1.59213 0.00000 0.00000 -0.00059 -0.00059 -1.59272 D33 1.61613 0.00000 0.00000 0.00006 0.00006 1.61618 D34 -1.17097 0.00001 0.00000 -0.00045 -0.00045 -1.17142 D35 3.10253 0.00000 0.00000 0.00003 0.00003 3.10256 D36 0.31542 0.00002 0.00000 -0.00047 -0.00047 0.31495 D37 -0.62583 0.00002 0.00000 0.00119 0.00119 -0.62464 D38 2.87025 0.00003 0.00000 0.00069 0.00069 2.87094 D39 -1.19588 0.00006 0.00000 0.00066 0.00066 -1.19522 D40 -3.10343 0.00002 0.00000 0.00047 0.00047 -3.10296 D41 0.62375 0.00005 0.00000 0.00065 0.00065 0.62440 D42 1.59128 0.00004 0.00000 0.00107 0.00107 1.59235 D43 -0.31627 0.00000 0.00000 0.00088 0.00088 -0.31539 D44 -2.87227 0.00003 0.00000 0.00106 0.00106 -2.87121 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002558 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-5.857197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167510 0.717104 0.078703 2 6 0 -3.440536 -0.519109 -0.493414 3 6 0 -3.249089 -1.689038 0.230798 4 1 0 -3.290021 1.605516 -0.515837 5 1 0 -3.372532 0.862231 1.123164 6 1 0 -3.476587 -0.585706 -1.566597 7 1 0 -3.434090 -2.634892 -0.247614 8 1 0 -3.458744 -1.687233 1.284359 9 6 0 -1.154723 0.659549 0.249915 10 6 0 -0.963200 -0.510690 0.973819 11 6 0 -1.236229 -1.746578 0.401170 12 1 0 -0.970371 1.605314 0.728778 13 1 0 -0.944675 0.658346 -0.803582 14 1 0 -0.927326 -0.444366 2.047018 15 1 0 -1.113733 -2.635422 0.995040 16 1 0 -1.031122 -1.890837 -0.643377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389275 0.000000 3 C 2.412324 1.389196 0.000000 4 H 1.075993 2.130068 3.378346 0.000000 5 H 1.074241 2.127451 2.705647 1.801556 0.000000 6 H 2.121286 1.075852 2.121255 2.437285 3.056495 7 H 3.378376 2.130022 1.075985 4.251324 3.756687 8 H 2.705413 2.127280 1.074221 3.756510 2.556009 9 C 2.020876 2.677072 3.146839 2.457789 2.392137 10 C 2.677255 2.879242 2.676914 3.480158 2.777066 11 C 3.146993 2.676925 2.020877 4.036768 3.448326 12 H 2.457425 3.479748 4.036495 2.632460 2.545209 13 H 2.392253 2.777036 3.448257 2.545698 3.106188 14 H 3.200267 3.574298 3.199757 4.043832 2.922283 15 H 4.036968 3.479696 2.457530 5.000454 4.165593 16 H 3.447740 2.776581 2.392547 4.164538 4.022717 6 7 8 9 10 6 H 0.000000 7 H 2.437352 0.000000 8 H 3.056408 1.801557 0.000000 9 C 3.200224 4.036879 3.447604 0.000000 10 C 3.574417 3.479860 2.776405 1.389308 0.000000 11 C 3.199834 2.457766 2.392304 2.412254 1.389205 12 H 4.043567 5.000260 4.164317 1.075996 2.130157 13 H 2.922403 4.165538 4.022658 1.074233 2.127473 14 H 4.424582 4.043218 2.921377 2.121301 1.075845 15 H 4.043068 2.632156 2.545947 3.378421 2.130164 16 H 2.921643 2.546468 3.106601 2.705128 2.127144 11 12 13 14 15 11 C 0.000000 12 H 3.378341 0.000000 13 H 2.705567 1.801537 0.000000 14 H 2.121319 2.437375 3.056500 0.000000 15 H 1.075979 4.251505 3.756665 2.437649 0.000000 16 H 1.074224 3.756271 2.555675 3.056350 1.801566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978260 1.205480 0.256596 2 6 0 -1.412546 -0.001181 -0.277678 3 6 0 -0.976258 -1.206843 0.257017 4 1 0 -1.302933 2.124608 -0.198982 5 1 0 -0.823734 1.277763 1.317205 6 1 0 -1.804759 -0.001663 -1.279490 7 1 0 -1.299628 -2.126714 -0.197970 8 1 0 -0.821388 -1.278245 1.317614 9 6 0 0.976360 1.206877 -0.256630 10 6 0 1.412619 0.000927 0.277729 11 6 0 0.978148 -1.205376 -0.257022 12 1 0 1.299270 2.126608 0.198991 13 1 0 0.821874 1.278889 -1.317255 14 1 0 1.804674 0.001130 1.279595 15 1 0 1.302588 -2.124895 0.197901 16 1 0 0.823664 -1.276785 -1.317679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908721 4.0326753 2.4713430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7508773830 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 -0.000083 -0.001426 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322353 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0017 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 0.000051448 -0.000021619 -0.000002173 2 6 -0.000031701 0.000057896 0.000047352 3 6 0.000028694 -0.000026271 -0.000011324 4 1 0.000021175 0.000011859 0.000016862 5 1 -0.000034506 -0.000012289 -0.000016680 6 1 0.000009311 -0.000002117 0.000006045 7 1 0.000025081 -0.000016485 0.000014791 8 1 -0.000023242 -0.000004576 -0.000000409 9 6 -0.000046515 0.000003119 0.000024596 10 6 0.000002982 0.000075315 -0.000061135 11 6 -0.000021832 -0.000014097 -0.000006291 12 1 0.000007495 0.000001274 -0.000014605 13 1 0.000027701 -0.000013894 0.000009766 14 1 -0.000012208 -0.000006848 -0.000000914 15 1 -0.000004699 -0.000007846 -0.000003063 16 1 0.000000814 -0.000023422 -0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075315 RMS 0.000025310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047738 RMS 0.000014076 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04832 0.00472 0.00809 0.01216 0.01271 Eigenvalues --- 0.01464 0.01886 0.02020 0.02149 0.02463 Eigenvalues --- 0.02648 0.03263 0.03973 0.04168 0.05579 Eigenvalues --- 0.06000 0.06196 0.06593 0.06654 0.06896 Eigenvalues --- 0.07173 0.08072 0.08649 0.11410 0.13717 Eigenvalues --- 0.13955 0.14260 0.16266 0.32186 0.32959 Eigenvalues --- 0.36168 0.37493 0.38795 0.39007 0.39802 Eigenvalues --- 0.39849 0.40329 0.40365 0.40533 0.43264 Eigenvalues --- 0.48011 0.54480 Eigenvectors required to have negative eigenvalues: R10 R4 D35 D9 A22 1 -0.59231 0.39412 -0.15622 -0.14705 -0.14674 D38 A8 R16 R6 D41 1 0.13687 -0.13678 0.13571 0.13107 0.12766 RFO step: Lambda0=1.418834564D-10 Lambda=-2.51287053D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040139 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62533 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03002 -0.00002 0.00000 -0.00001 -0.00001 2.03001 R4 3.81890 -0.00003 0.00000 -0.00081 -0.00081 3.81809 R5 4.52070 0.00001 0.00000 0.00002 0.00002 4.52072 R6 2.62520 0.00003 0.00000 0.00014 0.00014 2.62534 R7 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R10 3.81890 -0.00003 0.00000 -0.00080 -0.00080 3.81810 R11 4.52048 0.00000 0.00000 0.00015 0.00015 4.52063 R12 4.80975 0.00001 0.00000 0.00082 0.00082 4.81057 R13 2.62541 -0.00005 0.00000 -0.00010 -0.00010 2.62532 R14 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R15 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.62522 0.00003 0.00000 0.00012 0.00012 2.62534 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03331 0.00000 0.00000 0.00003 0.00003 2.03333 R19 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 A1 2.07691 0.00002 0.00000 0.00019 0.00019 2.07709 A2 2.07499 -0.00002 0.00000 -0.00022 -0.00022 2.07476 A3 1.77755 0.00000 0.00000 0.00004 0.00004 1.77759 A4 1.57967 0.00000 0.00000 -0.00018 -0.00018 1.57949 A5 1.98663 -0.00001 0.00000 -0.00011 -0.00011 1.98653 A6 1.75558 -0.00002 0.00000 -0.00030 -0.00030 1.75528 A7 1.49301 0.00000 0.00000 -0.00001 -0.00001 1.49299 A8 2.14033 0.00002 0.00000 0.00054 0.00054 2.14087 A9 2.10321 0.00001 0.00000 -0.00003 -0.00003 2.10317 A10 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A11 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A12 2.07696 0.00003 0.00000 0.00012 0.00012 2.07708 A13 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07475 A14 1.77746 -0.00001 0.00000 0.00015 0.00015 1.77761 A15 1.98668 -0.00001 0.00000 -0.00016 -0.00016 1.98652 A16 1.75556 -0.00002 0.00000 -0.00030 -0.00030 1.75526 A17 1.68279 0.00003 0.00000 0.00038 0.00038 1.68317 A18 1.27517 -0.00002 0.00000 -0.00063 -0.00063 1.27454 A19 1.77771 -0.00001 0.00000 -0.00012 -0.00012 1.77759 A20 1.75516 0.00000 0.00000 0.00013 0.00013 1.75529 A21 1.57976 0.00000 0.00000 -0.00028 -0.00028 1.57948 A22 2.14050 0.00002 0.00000 0.00043 0.00043 2.14093 A23 2.07700 0.00001 0.00000 0.00008 0.00008 2.07708 A24 2.07498 -0.00003 0.00000 -0.00025 -0.00025 2.07474 A25 1.98661 0.00001 0.00000 -0.00007 -0.00007 1.98654 A26 2.10305 0.00003 0.00000 0.00012 0.00012 2.10317 A27 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06284 A28 2.06303 -0.00002 0.00000 -0.00021 -0.00021 2.06282 A29 1.77744 -0.00001 0.00000 0.00018 0.00018 1.77762 A30 1.75529 -0.00001 0.00000 -0.00003 -0.00003 1.75525 A31 1.68306 0.00001 0.00000 0.00008 0.00008 1.68314 A32 2.07718 0.00001 0.00000 -0.00013 -0.00013 2.07706 A33 2.07461 0.00000 0.00000 0.00017 0.00017 2.07478 A34 1.98670 -0.00001 0.00000 -0.00017 -0.00017 1.98652 D1 3.10287 -0.00001 0.00000 -0.00016 -0.00016 3.10271 D2 0.31506 0.00000 0.00000 0.00042 0.00042 0.31548 D3 -0.62444 -0.00002 0.00000 -0.00046 -0.00046 -0.62490 D4 2.87093 -0.00001 0.00000 0.00011 0.00011 2.87105 D5 1.19482 0.00001 0.00000 0.00010 0.00010 1.19493 D6 -1.59298 0.00001 0.00000 0.00068 0.00068 -1.59230 D7 1.61611 0.00000 0.00000 -0.00003 -0.00003 1.61608 D8 -1.17170 0.00001 0.00000 0.00054 0.00054 -1.17115 D9 2.24396 0.00001 0.00000 0.00045 0.00045 2.24441 D10 -1.45452 0.00001 0.00000 0.00026 0.00026 -1.45426 D11 0.29918 0.00001 0.00000 0.00046 0.00046 0.29964 D12 -0.95912 0.00001 0.00000 -0.00043 -0.00043 -0.95955 D13 -3.10406 0.00001 0.00000 -0.00052 -0.00052 -3.10457 D14 -3.10405 0.00000 0.00000 -0.00053 -0.00053 -3.10459 D15 1.03420 -0.00001 0.00000 -0.00062 -0.00062 1.03357 D16 -3.10324 0.00001 0.00000 0.00060 0.00060 -3.10264 D17 0.62414 0.00001 0.00000 0.00090 0.00090 0.62504 D18 -1.19525 -0.00001 0.00000 0.00039 0.00039 -1.19487 D19 -0.31544 0.00001 0.00000 0.00003 0.00003 -0.31541 D20 -2.87125 0.00000 0.00000 0.00033 0.00033 -2.87092 D21 1.59254 -0.00002 0.00000 -0.00018 -0.00018 1.59236 D22 0.96004 -0.00002 0.00000 -0.00062 -0.00062 0.95942 D23 3.10513 -0.00001 0.00000 -0.00071 -0.00071 3.10442 D24 -1.15763 -0.00002 0.00000 -0.00088 -0.00088 -1.15851 D25 3.10499 0.00000 0.00000 -0.00054 -0.00054 3.10445 D26 -1.03310 0.00001 0.00000 -0.00063 -0.00063 -1.03374 D27 0.98732 0.00000 0.00000 -0.00080 -0.00080 0.98652 D28 -1.15780 -0.00001 0.00000 -0.00068 -0.00068 -1.15848 D29 0.98729 0.00000 0.00000 -0.00076 -0.00076 0.98652 D30 3.00771 -0.00001 0.00000 -0.00093 -0.00093 3.00678 D31 1.19488 0.00000 0.00000 0.00004 0.00004 1.19492 D32 -1.59272 0.00001 0.00000 0.00044 0.00044 -1.59228 D33 1.61618 0.00000 0.00000 -0.00010 -0.00010 1.61609 D34 -1.17142 0.00000 0.00000 0.00030 0.00030 -1.17112 D35 3.10256 0.00000 0.00000 0.00016 0.00016 3.10271 D36 0.31495 0.00001 0.00000 0.00055 0.00055 0.31551 D37 -0.62464 -0.00001 0.00000 -0.00031 -0.00031 -0.62496 D38 2.87094 -0.00001 0.00000 0.00008 0.00008 2.87102 D39 -1.19522 -0.00001 0.00000 0.00034 0.00034 -1.19488 D40 -3.10296 0.00000 0.00000 0.00032 0.00032 -3.10264 D41 0.62440 -0.00001 0.00000 0.00061 0.00061 0.62502 D42 1.59235 -0.00001 0.00000 -0.00001 -0.00001 1.59234 D43 -0.31539 0.00000 0.00000 -0.00004 -0.00004 -0.31543 D44 -2.87121 0.00000 0.00000 0.00026 0.00026 -2.87096 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.255735D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3923 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R8 R(3,7) 1.076 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,11) 2.0209 -DE/DX = 0.0 ! ! R11 R(5,9) 2.3921 -DE/DX = 0.0 ! ! R12 R(5,12) 2.5452 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,12) 1.076 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(11,15) 1.076 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.998 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.888 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8461 -DE/DX = 0.0 ! ! A4 A(2,1,13) 90.5083 -DE/DX = 0.0 ! ! A5 A(4,1,5) 113.8258 -DE/DX = 0.0 ! ! A6 A(4,1,9) 100.5872 -DE/DX = 0.0 ! ! A7 A(4,1,13) 85.543 -DE/DX = 0.0 ! ! A8 A(5,1,13) 122.6319 -DE/DX = 0.0 ! ! A9 A(1,2,3) 120.5049 -DE/DX = 0.0 ! ! A10 A(1,2,6) 118.1938 -DE/DX = 0.0 ! ! A11 A(3,2,6) 118.1974 -DE/DX = 0.0 ! ! A12 A(2,3,7) 119.0009 -DE/DX = 0.0 ! ! A13 A(2,3,8) 118.8802 -DE/DX = 0.0 ! ! A14 A(2,3,11) 101.8409 -DE/DX = 0.0 ! ! A15 A(7,3,8) 113.8282 -DE/DX = 0.0 ! ! A16 A(7,3,11) 100.5859 -DE/DX = 0.0 ! ! A17 A(8,3,11) 96.4167 -DE/DX = 0.0 ! ! A18 A(1,5,12) 73.0618 -DE/DX = 0.0 ! ! A19 A(1,9,10) 101.8551 -DE/DX = 0.0 ! ! A20 A(1,9,12) 100.563 -DE/DX = 0.0 ! ! A21 A(5,9,10) 90.5137 -DE/DX = 0.0 ! ! A22 A(5,9,13) 122.6415 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0033 -DE/DX = 0.0 ! ! A24 A(10,9,13) 118.8879 -DE/DX = 0.0 ! ! A25 A(12,9,13) 113.8244 -DE/DX = 0.0 ! ! A26 A(9,10,11) 120.496 -DE/DX = 0.0 ! ! A27 A(9,10,14) 118.1929 -DE/DX = 0.0 ! ! A28 A(11,10,14) 118.2031 -DE/DX = 0.0 ! ! A29 A(3,11,10) 101.8399 -DE/DX = 0.0 ! ! A30 A(3,11,15) 100.5706 -DE/DX = 0.0 ! ! A31 A(3,11,16) 96.432 -DE/DX = 0.0 ! ! A32 A(10,11,15) 119.0139 -DE/DX = 0.0 ! ! A33 A(10,11,16) 118.8665 -DE/DX = 0.0 ! ! A34 A(15,11,16) 113.8294 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 177.7815 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 18.0518 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -35.7779 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 164.4924 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 68.4584 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.2712 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 92.5962 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -67.1334 -DE/DX = 0.0 ! ! D9 D(2,1,5,12) 128.5695 -DE/DX = 0.0 ! ! D10 D(4,1,5,12) -83.3377 -DE/DX = 0.0 ! ! D11 D(13,1,5,12) 17.1418 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) -54.9535 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.8493 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8492 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 59.255 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -177.8023 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 35.7607 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -68.4831 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) -18.0734 -DE/DX = 0.0 ! ! D20 D(6,2,3,8) -164.5104 -DE/DX = 0.0 ! ! D21 D(6,2,3,11) 91.2459 -DE/DX = 0.0 ! ! D22 D(2,3,11,10) 55.0064 -DE/DX = 0.0 ! ! D23 D(2,3,11,15) 177.9109 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -66.3274 -DE/DX = 0.0 ! ! D25 D(7,3,11,10) 177.9029 -DE/DX = 0.0 ! ! D26 D(7,3,11,15) -59.1925 -DE/DX = 0.0 ! ! D27 D(7,3,11,16) 56.5692 -DE/DX = 0.0 ! ! D28 D(8,3,11,10) -66.3372 -DE/DX = 0.0 ! ! D29 D(8,3,11,15) 56.5673 -DE/DX = 0.0 ! ! D30 D(8,3,11,16) 172.329 -DE/DX = 0.0 ! ! D31 D(1,9,10,11) 68.4616 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -91.2564 -DE/DX = 0.0 ! ! D33 D(5,9,10,11) 92.6004 -DE/DX = 0.0 ! ! D34 D(5,9,10,14) -67.1176 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 177.7635 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 18.0455 -DE/DX = 0.0 ! ! D37 D(13,9,10,11) -35.7894 -DE/DX = 0.0 ! ! D38 D(13,9,10,14) 164.4926 -DE/DX = 0.0 ! ! D39 D(9,10,11,3) -68.481 -DE/DX = 0.0 ! ! D40 D(9,10,11,15) -177.7864 -DE/DX = 0.0 ! ! D41 D(9,10,11,16) 35.7756 -DE/DX = 0.0 ! ! D42 D(14,10,11,3) 91.235 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -18.0704 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) -164.5084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167510 0.717104 0.078703 2 6 0 -3.440536 -0.519109 -0.493414 3 6 0 -3.249089 -1.689038 0.230798 4 1 0 -3.290021 1.605516 -0.515837 5 1 0 -3.372532 0.862231 1.123164 6 1 0 -3.476587 -0.585706 -1.566597 7 1 0 -3.434090 -2.634892 -0.247614 8 1 0 -3.458744 -1.687233 1.284359 9 6 0 -1.154723 0.659549 0.249915 10 6 0 -0.963200 -0.510690 0.973819 11 6 0 -1.236229 -1.746578 0.401170 12 1 0 -0.970371 1.605314 0.728778 13 1 0 -0.944675 0.658346 -0.803582 14 1 0 -0.927326 -0.444366 2.047018 15 1 0 -1.113733 -2.635422 0.995040 16 1 0 -1.031122 -1.890837 -0.643377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389275 0.000000 3 C 2.412324 1.389196 0.000000 4 H 1.075993 2.130068 3.378346 0.000000 5 H 1.074241 2.127451 2.705647 1.801556 0.000000 6 H 2.121286 1.075852 2.121255 2.437285 3.056495 7 H 3.378376 2.130022 1.075985 4.251324 3.756687 8 H 2.705413 2.127280 1.074221 3.756510 2.556009 9 C 2.020876 2.677072 3.146839 2.457789 2.392137 10 C 2.677255 2.879242 2.676914 3.480158 2.777066 11 C 3.146993 2.676925 2.020877 4.036768 3.448326 12 H 2.457425 3.479748 4.036495 2.632460 2.545209 13 H 2.392253 2.777036 3.448257 2.545698 3.106188 14 H 3.200267 3.574298 3.199757 4.043832 2.922283 15 H 4.036968 3.479696 2.457530 5.000454 4.165593 16 H 3.447740 2.776581 2.392547 4.164538 4.022717 6 7 8 9 10 6 H 0.000000 7 H 2.437352 0.000000 8 H 3.056408 1.801557 0.000000 9 C 3.200224 4.036879 3.447604 0.000000 10 C 3.574417 3.479860 2.776405 1.389308 0.000000 11 C 3.199834 2.457766 2.392304 2.412254 1.389205 12 H 4.043567 5.000260 4.164317 1.075996 2.130157 13 H 2.922403 4.165538 4.022658 1.074233 2.127473 14 H 4.424582 4.043218 2.921377 2.121301 1.075845 15 H 4.043068 2.632156 2.545947 3.378421 2.130164 16 H 2.921643 2.546468 3.106601 2.705128 2.127144 11 12 13 14 15 11 C 0.000000 12 H 3.378341 0.000000 13 H 2.705567 1.801537 0.000000 14 H 2.121319 2.437375 3.056500 0.000000 15 H 1.075979 4.251505 3.756665 2.437649 0.000000 16 H 1.074224 3.756271 2.555675 3.056350 1.801566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978260 1.205480 0.256596 2 6 0 -1.412546 -0.001181 -0.277678 3 6 0 -0.976258 -1.206843 0.257017 4 1 0 -1.302933 2.124608 -0.198982 5 1 0 -0.823734 1.277763 1.317205 6 1 0 -1.804759 -0.001663 -1.279490 7 1 0 -1.299628 -2.126714 -0.197970 8 1 0 -0.821388 -1.278245 1.317614 9 6 0 0.976360 1.206877 -0.256630 10 6 0 1.412619 0.000927 0.277729 11 6 0 0.978148 -1.205376 -0.257022 12 1 0 1.299270 2.126608 0.198991 13 1 0 0.821874 1.278889 -1.317255 14 1 0 1.804674 0.001130 1.279595 15 1 0 1.302588 -2.124895 0.197901 16 1 0 0.823664 -1.276785 -1.317679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908721 4.0326753 2.4713430 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03227 -0.95517 -0.87204 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50747 -0.50298 Alpha occ. eigenvalues -- -0.47905 -0.33699 -0.28111 Alpha virt. eigenvalues -- 0.14420 0.20664 0.28003 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34107 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38826 0.41866 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88004 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93597 0.97945 0.98268 1.06953 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12142 1.14685 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28955 1.29582 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34297 1.38373 1.40629 1.41952 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48867 1.61269 1.62741 1.67689 Alpha virt. eigenvalues -- 1.77725 1.95816 2.00045 2.28234 2.30794 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372944 0.438434 -0.112834 0.387653 0.397093 -0.042359 2 C 0.438434 5.303698 0.438437 -0.044511 -0.049711 0.407692 3 C -0.112834 0.438437 5.372994 0.003386 0.000556 -0.042362 4 H 0.387653 -0.044511 0.003386 0.471791 -0.024072 -0.002378 5 H 0.397093 -0.049711 0.000556 -0.024072 0.474338 0.002272 6 H -0.042359 0.407692 -0.042362 -0.002378 0.002272 0.468665 7 H 0.003385 -0.044507 0.387658 -0.000062 -0.000042 -0.002378 8 H 0.000555 -0.049735 0.397104 -0.000042 0.001853 0.002273 9 C 0.093329 -0.055740 -0.018446 -0.010521 -0.020999 0.000218 10 C -0.055726 -0.052597 -0.055775 0.001081 -0.006382 0.000010 11 C -0.018438 -0.055758 0.093304 0.000187 0.000460 0.000214 12 H -0.010540 0.001082 0.000187 -0.000291 -0.000564 -0.000016 13 H -0.020992 -0.006384 0.000460 -0.000562 0.000959 0.000396 14 H 0.000217 0.000010 0.000214 -0.000016 0.000397 0.000004 15 H 0.000187 0.001081 -0.010537 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006388 -0.020978 -0.000011 -0.000005 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000555 0.093329 -0.055726 -0.018438 -0.010540 2 C -0.044507 -0.049735 -0.055740 -0.052597 -0.055758 0.001082 3 C 0.387658 0.397104 -0.018446 -0.055775 0.093304 0.000187 4 H -0.000062 -0.000042 -0.010521 0.001081 0.000187 -0.000291 5 H -0.000042 0.001853 -0.020999 -0.006382 0.000460 -0.000564 6 H -0.002378 0.002273 0.000218 0.000010 0.000214 -0.000016 7 H 0.471754 -0.024066 0.000187 0.001081 -0.010522 0.000000 8 H -0.024066 0.474345 0.000461 -0.006391 -0.020992 -0.000011 9 C 0.000187 0.000461 5.372917 0.438477 -0.112870 0.387646 10 C 0.001081 -0.006391 0.438477 5.303730 0.438431 -0.044498 11 C -0.010522 -0.020992 -0.112870 0.438431 5.372970 0.003386 12 H 0.000000 -0.000011 0.387646 -0.044498 0.003386 0.471791 13 H -0.000011 -0.000005 0.397086 -0.049708 0.000557 -0.024073 14 H -0.000016 0.000398 -0.042359 0.407689 -0.042354 -0.002377 15 H -0.000291 -0.000561 0.003385 -0.044484 0.387653 -0.000062 16 H -0.000560 0.000958 0.000554 -0.049760 0.397101 -0.000042 13 14 15 16 1 C -0.020992 0.000217 0.000187 0.000461 2 C -0.006384 0.000010 0.001081 -0.006388 3 C 0.000460 0.000214 -0.010537 -0.020978 4 H -0.000562 -0.000016 0.000000 -0.000011 5 H 0.000959 0.000397 -0.000011 -0.000005 6 H 0.000396 0.000004 -0.000016 0.000397 7 H -0.000011 -0.000016 -0.000291 -0.000560 8 H -0.000005 0.000398 -0.000561 0.000958 9 C 0.397086 -0.042359 0.003385 0.000554 10 C -0.049708 0.407689 -0.044484 -0.049760 11 C 0.000557 -0.042354 0.387653 0.397101 12 H -0.024073 -0.002377 -0.000062 -0.000042 13 H 0.474343 0.002272 -0.000042 0.001855 14 H 0.002272 0.468674 -0.002376 0.002274 15 H -0.000042 -0.002376 0.471729 -0.024063 16 H 0.001855 0.002274 -0.024063 0.474361 Mulliken charges: 1 1 C -0.433368 2 C -0.225103 3 C -0.433368 4 H 0.218369 5 H 0.223858 6 H 0.207366 7 H 0.218392 8 H 0.223855 9 C -0.433326 10 C -0.225179 11 C -0.433330 12 H 0.218382 13 H 0.223848 14 H 0.207349 15 H 0.218409 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 C -0.017737 3 C 0.008879 9 C 0.008905 10 C -0.017830 11 C 0.008924 Electronic spatial extent (au): = 569.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0003 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3712 YY= -35.6437 ZZ= -36.8761 XY= -0.0072 XZ= 2.0282 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4075 YY= 3.3200 ZZ= 2.0876 XY= -0.0072 XZ= 2.0282 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0061 YYY= -0.0035 ZZZ= -0.0002 XYY= -0.0014 XXY= -0.0030 XXZ= -0.0021 XZZ= 0.0008 YZZ= 0.0023 YYZ= 0.0013 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7163 YYYY= -308.2138 ZZZZ= -86.4969 XXXY= -0.0488 XXXZ= 13.2557 YYYX= -0.0171 YYYZ= 0.0086 ZZZX= 2.6602 ZZZY= 0.0019 XXYY= -111.4874 XXZZ= -73.4774 YYZZ= -68.8232 XXYZ= 0.0047 YYXZ= 4.0287 ZZXY= -0.0015 N-N= 2.317508773830D+02 E-N=-1.001842604420D+03 KE= 2.312264851784D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C6H10|BB1413|15-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-3.167510443,0.7171043316,0.0787027704|C,-3.4405361 192,-0.5191094699,-0.4934136377|C,-3.2490888326,-1.689037509,0.2307975 106|H,-3.2900214465,1.6055155909,-0.5158371179|H,-3.3725316341,0.86223 12791,1.1231637054|H,-3.4765872328,-0.5857063922,-1.5665970176|H,-3.43 40900718,-2.6348920609,-0.2476144587|H,-3.4587440597,-1.6872325455,1.2 843590437|C,-1.1547227696,0.6595491253,0.2499149311|C,-0.9632003009,-0 .5106903328,0.9738188331|C,-1.2362290667,-1.7465782196,0.4011698522|H, -0.9703707003,1.6053138838,0.7287780894|H,-0.9446749033,0.6583460208,- 0.8035815853|H,-0.9273259647,-0.4443662931,2.0470182662|H,-1.113733040 6,-2.6354224171,0.9950397813|H,-1.0311221841,-1.8908369315,-0.64337699 62||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.989e-009 |RMSF=2.531e-005|Dipole=-0.0001997,-0.0001005,-0.0001012|Quadrupole=-4 .3414598,2.4607031,1.8807567,0.1933331,-0.5901627,-0.0171733|PG=C01 [X (C6H10)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:32:10 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.167510443,0.7171043316,0.0787027704 C,0,-3.4405361192,-0.5191094699,-0.4934136377 C,0,-3.2490888326,-1.689037509,0.2307975106 H,0,-3.2900214465,1.6055155909,-0.5158371179 H,0,-3.3725316341,0.8622312791,1.1231637054 H,0,-3.4765872328,-0.5857063922,-1.5665970176 H,0,-3.4340900718,-2.6348920609,-0.2476144587 H,0,-3.4587440597,-1.6872325455,1.2843590437 C,0,-1.1547227696,0.6595491253,0.2499149311 C,0,-0.9632003009,-0.5106903328,0.9738188331 C,0,-1.2362290667,-1.7465782196,0.4011698522 H,0,-0.9703707003,1.6053138838,0.7287780894 H,0,-0.9446749033,0.6583460208,-0.8035815853 H,0,-0.9273259647,-0.4443662931,2.0470182662 H,0,-1.1137330406,-2.6354224171,0.9950397813 H,0,-1.0311221841,-1.8908369315,-0.6433769962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.0209 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.5452 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.998 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.888 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8461 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 90.5083 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 113.8258 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 100.5872 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 85.543 calculate D2E/DX2 analytically ! ! A8 A(5,1,13) 122.6319 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 120.5049 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 118.1938 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 118.1974 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 119.0009 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 118.8802 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 101.8409 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 113.8282 calculate D2E/DX2 analytically ! ! A16 A(7,3,11) 100.5859 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 96.4167 calculate D2E/DX2 analytically ! ! A18 A(1,5,12) 73.0618 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 101.8551 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 100.563 calculate D2E/DX2 analytically ! ! A21 A(5,9,10) 90.5137 calculate D2E/DX2 analytically ! ! A22 A(5,9,13) 122.6415 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.0033 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 118.8879 calculate D2E/DX2 analytically ! ! A25 A(12,9,13) 113.8244 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 120.496 calculate D2E/DX2 analytically ! ! A27 A(9,10,14) 118.1929 calculate D2E/DX2 analytically ! ! A28 A(11,10,14) 118.2031 calculate D2E/DX2 analytically ! ! A29 A(3,11,10) 101.8399 calculate D2E/DX2 analytically ! ! A30 A(3,11,15) 100.5706 calculate D2E/DX2 analytically ! ! A31 A(3,11,16) 96.432 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 119.0139 calculate D2E/DX2 analytically ! ! A33 A(10,11,16) 118.8665 calculate D2E/DX2 analytically ! ! A34 A(15,11,16) 113.8294 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 177.7815 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 18.0518 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -35.7779 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 164.4924 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 68.4584 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -91.2712 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 92.5962 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -67.1334 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,12) 128.5695 calculate D2E/DX2 analytically ! ! D10 D(4,1,5,12) -83.3377 calculate D2E/DX2 analytically ! ! D11 D(13,1,5,12) 17.1418 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) -54.9535 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,12) -177.8493 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -177.8492 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 59.255 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -177.8023 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 35.7607 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -68.4831 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,7) -18.0734 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,8) -164.5104 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,11) 91.2459 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,10) 55.0064 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,15) 177.9109 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) -66.3274 calculate D2E/DX2 analytically ! ! D25 D(7,3,11,10) 177.9029 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,15) -59.1925 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,16) 56.5692 calculate D2E/DX2 analytically ! ! D28 D(8,3,11,10) -66.3372 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,15) 56.5673 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,16) 172.329 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,11) 68.4616 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) -91.2564 calculate D2E/DX2 analytically ! ! D33 D(5,9,10,11) 92.6004 calculate D2E/DX2 analytically ! ! D34 D(5,9,10,14) -67.1176 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,11) 177.7635 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 18.0455 calculate D2E/DX2 analytically ! ! D37 D(13,9,10,11) -35.7894 calculate D2E/DX2 analytically ! ! D38 D(13,9,10,14) 164.4926 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,3) -68.481 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,15) -177.7864 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,16) 35.7756 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,3) 91.235 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -18.0704 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,16) -164.5084 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 -3.167510 0.717104 0.078703 2 6 0 -3.440536 -0.519109 -0.493414 3 6 0 -3.249089 -1.689038 0.230798 4 1 0 -3.290021 1.605516 -0.515837 5 1 0 -3.372532 0.862231 1.123164 6 1 0 -3.476587 -0.585706 -1.566597 7 1 0 -3.434090 -2.634892 -0.247614 8 1 0 -3.458744 -1.687233 1.284359 9 6 0 -1.154723 0.659549 0.249915 10 6 0 -0.963200 -0.510690 0.973819 11 6 0 -1.236229 -1.746578 0.401170 12 1 0 -0.970371 1.605314 0.728778 13 1 0 -0.944675 0.658346 -0.803582 14 1 0 -0.927326 -0.444366 2.047018 15 1 0 -1.113733 -2.635422 0.995040 16 1 0 -1.031122 -1.890837 -0.643377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389275 0.000000 3 C 2.412324 1.389196 0.000000 4 H 1.075993 2.130068 3.378346 0.000000 5 H 1.074241 2.127451 2.705647 1.801556 0.000000 6 H 2.121286 1.075852 2.121255 2.437285 3.056495 7 H 3.378376 2.130022 1.075985 4.251324 3.756687 8 H 2.705413 2.127280 1.074221 3.756510 2.556009 9 C 2.020876 2.677072 3.146839 2.457789 2.392137 10 C 2.677255 2.879242 2.676914 3.480158 2.777066 11 C 3.146993 2.676925 2.020877 4.036768 3.448326 12 H 2.457425 3.479748 4.036495 2.632460 2.545209 13 H 2.392253 2.777036 3.448257 2.545698 3.106188 14 H 3.200267 3.574298 3.199757 4.043832 2.922283 15 H 4.036968 3.479696 2.457530 5.000454 4.165593 16 H 3.447740 2.776581 2.392547 4.164538 4.022717 6 7 8 9 10 6 H 0.000000 7 H 2.437352 0.000000 8 H 3.056408 1.801557 0.000000 9 C 3.200224 4.036879 3.447604 0.000000 10 C 3.574417 3.479860 2.776405 1.389308 0.000000 11 C 3.199834 2.457766 2.392304 2.412254 1.389205 12 H 4.043567 5.000260 4.164317 1.075996 2.130157 13 H 2.922403 4.165538 4.022658 1.074233 2.127473 14 H 4.424582 4.043218 2.921377 2.121301 1.075845 15 H 4.043068 2.632156 2.545947 3.378421 2.130164 16 H 2.921643 2.546468 3.106601 2.705128 2.127144 11 12 13 14 15 11 C 0.000000 12 H 3.378341 0.000000 13 H 2.705567 1.801537 0.000000 14 H 2.121319 2.437375 3.056500 0.000000 15 H 1.075979 4.251505 3.756665 2.437649 0.000000 16 H 1.074224 3.756271 2.555675 3.056350 1.801566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978260 1.205480 0.256596 2 6 0 -1.412546 -0.001181 -0.277678 3 6 0 -0.976258 -1.206843 0.257017 4 1 0 -1.302933 2.124608 -0.198982 5 1 0 -0.823734 1.277763 1.317205 6 1 0 -1.804759 -0.001663 -1.279490 7 1 0 -1.299628 -2.126714 -0.197970 8 1 0 -0.821388 -1.278245 1.317614 9 6 0 0.976360 1.206877 -0.256630 10 6 0 1.412619 0.000927 0.277729 11 6 0 0.978148 -1.205376 -0.257022 12 1 0 1.299270 2.126608 0.198991 13 1 0 0.821874 1.278889 -1.317255 14 1 0 1.804674 0.001130 1.279595 15 1 0 1.302588 -2.124895 0.197901 16 1 0 0.823664 -1.276785 -1.317679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908721 4.0326753 2.4713430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7508773830 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\Cope_rearrangement_TS_HF4.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322353 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.16D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.79D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.34D-12 6.87D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-13 1.37D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.56D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03227 -0.95517 -0.87204 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50747 -0.50298 Alpha occ. eigenvalues -- -0.47905 -0.33699 -0.28111 Alpha virt. eigenvalues -- 0.14420 0.20664 0.28003 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34107 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38826 0.41866 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88004 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93597 0.97945 0.98268 1.06953 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12142 1.14685 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28955 1.29582 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34297 1.38373 1.40629 1.41952 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48867 1.61269 1.62741 1.67689 Alpha virt. eigenvalues -- 1.77725 1.95816 2.00045 2.28234 2.30794 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372944 0.438434 -0.112834 0.387653 0.397093 -0.042359 2 C 0.438434 5.303698 0.438437 -0.044511 -0.049711 0.407692 3 C -0.112834 0.438437 5.372994 0.003386 0.000556 -0.042362 4 H 0.387653 -0.044511 0.003386 0.471791 -0.024072 -0.002378 5 H 0.397093 -0.049711 0.000556 -0.024072 0.474338 0.002272 6 H -0.042359 0.407692 -0.042362 -0.002378 0.002272 0.468665 7 H 0.003385 -0.044507 0.387658 -0.000062 -0.000042 -0.002378 8 H 0.000555 -0.049735 0.397104 -0.000042 0.001853 0.002273 9 C 0.093329 -0.055740 -0.018446 -0.010521 -0.020999 0.000218 10 C -0.055726 -0.052597 -0.055775 0.001081 -0.006382 0.000010 11 C -0.018438 -0.055758 0.093304 0.000187 0.000460 0.000214 12 H -0.010540 0.001082 0.000187 -0.000291 -0.000564 -0.000016 13 H -0.020992 -0.006384 0.000460 -0.000562 0.000959 0.000396 14 H 0.000217 0.000010 0.000214 -0.000016 0.000397 0.000004 15 H 0.000187 0.001081 -0.010537 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006388 -0.020978 -0.000011 -0.000005 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000555 0.093329 -0.055726 -0.018438 -0.010540 2 C -0.044507 -0.049735 -0.055740 -0.052597 -0.055758 0.001082 3 C 0.387658 0.397104 -0.018446 -0.055775 0.093304 0.000187 4 H -0.000062 -0.000042 -0.010521 0.001081 0.000187 -0.000291 5 H -0.000042 0.001853 -0.020999 -0.006382 0.000460 -0.000564 6 H -0.002378 0.002273 0.000218 0.000010 0.000214 -0.000016 7 H 0.471754 -0.024066 0.000187 0.001081 -0.010522 0.000000 8 H -0.024066 0.474345 0.000461 -0.006391 -0.020992 -0.000011 9 C 0.000187 0.000461 5.372917 0.438477 -0.112870 0.387646 10 C 0.001081 -0.006391 0.438477 5.303730 0.438431 -0.044498 11 C -0.010522 -0.020992 -0.112870 0.438431 5.372970 0.003386 12 H 0.000000 -0.000011 0.387646 -0.044498 0.003386 0.471791 13 H -0.000011 -0.000005 0.397086 -0.049708 0.000557 -0.024073 14 H -0.000016 0.000398 -0.042359 0.407689 -0.042354 -0.002377 15 H -0.000291 -0.000561 0.003385 -0.044484 0.387653 -0.000062 16 H -0.000560 0.000958 0.000554 -0.049760 0.397101 -0.000042 13 14 15 16 1 C -0.020992 0.000217 0.000187 0.000461 2 C -0.006384 0.000010 0.001081 -0.006388 3 C 0.000460 0.000214 -0.010537 -0.020978 4 H -0.000562 -0.000016 0.000000 -0.000011 5 H 0.000959 0.000397 -0.000011 -0.000005 6 H 0.000396 0.000004 -0.000016 0.000397 7 H -0.000011 -0.000016 -0.000291 -0.000560 8 H -0.000005 0.000398 -0.000561 0.000958 9 C 0.397086 -0.042359 0.003385 0.000554 10 C -0.049708 0.407689 -0.044484 -0.049760 11 C 0.000557 -0.042354 0.387653 0.397101 12 H -0.024073 -0.002377 -0.000062 -0.000042 13 H 0.474343 0.002272 -0.000042 0.001855 14 H 0.002272 0.468674 -0.002376 0.002274 15 H -0.000042 -0.002376 0.471729 -0.024063 16 H 0.001855 0.002274 -0.024063 0.474361 Mulliken charges: 1 1 C -0.433368 2 C -0.225103 3 C -0.433368 4 H 0.218369 5 H 0.223858 6 H 0.207366 7 H 0.218392 8 H 0.223855 9 C -0.433326 10 C -0.225179 11 C -0.433330 12 H 0.218382 13 H 0.223848 14 H 0.207349 15 H 0.218409 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 C -0.017737 3 C 0.008879 9 C 0.008905 10 C -0.017830 11 C 0.008924 APT charges: 1 1 C 0.084054 2 C -0.212168 3 C 0.083998 4 H 0.017965 5 H -0.009686 6 H 0.027442 7 H 0.018013 8 H -0.009691 9 C 0.084147 10 C -0.212320 11 C 0.084218 12 H 0.017963 13 H -0.009691 14 H 0.027456 15 H 0.018012 16 H -0.009711 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092333 2 C -0.184726 3 C 0.092320 9 C 0.092418 10 C -0.184864 11 C 0.092519 Electronic spatial extent (au): = 569.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0003 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3712 YY= -35.6437 ZZ= -36.8761 XY= -0.0072 XZ= 2.0282 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4075 YY= 3.3200 ZZ= 2.0876 XY= -0.0072 XZ= 2.0282 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0061 YYY= -0.0035 ZZZ= -0.0002 XYY= -0.0014 XXY= -0.0030 XXZ= -0.0021 XZZ= 0.0008 YZZ= 0.0023 YYZ= 0.0013 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7163 YYYY= -308.2138 ZZZZ= -86.4969 XXXY= -0.0488 XXXZ= 13.2557 YYYX= -0.0171 YYYZ= 0.0086 ZZZX= 2.6602 ZZZY= 0.0019 XXYY= -111.4874 XXZZ= -73.4774 YYZZ= -68.8232 XXYZ= 0.0047 YYXZ= 4.0287 ZZXY= -0.0015 N-N= 2.317508773830D+02 E-N=-1.001842604354D+03 KE= 2.312264851627D+02 Exact polarizability: 64.164 -0.007 70.946 5.799 0.005 49.761 Approx polarizability: 63.862 -0.006 69.201 7.399 0.006 45.872 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 --- -818.0542 -3.8990 -0.0004 0.0005 0.0007 3.4173 Low frequencies --- 5.0460 209.5377 395.7376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0305543 2.5561832 0.4524890 Diagonal vibrational hyperpolarizability: -0.0169709 0.0213920 -0.0033980 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 -- -818.0542 209.5377 395.7376 Red. masses -- 9.8817 2.2192 6.7623 Frc consts -- 3.8963 0.0574 0.6240 IR Inten -- 5.8388 1.5736 0.0000 Raman Activ -- 0.0000 0.0000 16.9551 Depolar (P) -- 0.5632 0.4062 0.3819 Depolar (U) -- 0.7205 0.5777 0.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1035 422.0769 497.1109 Red. masses -- 4.3764 1.9980 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0001 6.3513 0.0000 Raman Activ -- 17.2392 0.0002 3.8826 Depolar (P) -- 0.7500 0.7353 0.5433 Depolar (U) -- 0.8571 0.8474 0.7040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1151 574.7721 876.1234 Red. masses -- 1.5776 2.6379 1.6016 Frc consts -- 0.2592 0.5134 0.7243 IR Inten -- 1.2888 0.0000 170.6665 Raman Activ -- 0.0000 36.1626 0.0375 Depolar (P) -- 0.7497 0.7494 0.7245 Depolar (U) -- 0.8569 0.8568 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.36 0.00 0.19 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.34 0.03 0.10 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.30 0.00 0.17 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.5668 905.0290 909.6248 Red. masses -- 1.3916 1.1814 1.1446 Frc consts -- 0.6300 0.5701 0.5580 IR Inten -- 0.6546 30.2113 0.0024 Raman Activ -- 9.7248 0.0001 0.7411 Depolar (P) -- 0.7226 0.7475 0.7500 Depolar (U) -- 0.8390 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 4 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 5 1 -0.13 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.19 -0.07 6 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 8 1 -0.13 -0.06 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.33 -0.02 0.16 0.42 -0.02 -0.16 -0.21 -0.11 0.26 13 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 14 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.33 0.02 0.16 -0.42 -0.02 0.16 0.21 -0.11 -0.26 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1304 1087.2205 1097.1582 Red. masses -- 1.2972 1.9459 1.2729 Frc consts -- 0.7938 1.3552 0.9028 IR Inten -- 3.4903 0.0001 38.4848 Raman Activ -- 0.0000 36.2699 0.0001 Depolar (P) -- 0.1172 0.1283 0.2111 Depolar (U) -- 0.2098 0.2274 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3772 1135.3924 1137.1488 Red. masses -- 1.0525 1.7033 1.0262 Frc consts -- 0.7604 1.2937 0.7818 IR Inten -- 0.0001 4.2677 2.7743 Raman Activ -- 3.5552 0.0000 0.0000 Depolar (P) -- 0.7500 0.6131 0.6105 Depolar (U) -- 0.8571 0.7601 0.7582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 4 1 0.26 0.16 0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 5 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 12 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 13 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 0.23 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8294 1221.8453 1247.1626 Red. masses -- 1.2577 1.1707 1.2331 Frc consts -- 1.0054 1.0298 1.1300 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9502 12.5269 7.7171 Depolar (P) -- 0.6630 0.0858 0.7500 Depolar (U) -- 0.7974 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 5 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 13 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 14 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9627 1367.7882 1391.5457 Red. masses -- 1.3423 1.4595 1.8726 Frc consts -- 1.2695 1.6088 2.1364 IR Inten -- 6.2051 2.9344 0.0000 Raman Activ -- 0.0000 0.0003 23.8713 Depolar (P) -- 0.6379 0.3677 0.2104 Depolar (U) -- 0.7789 0.5377 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 5 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 12 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 13 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 25 26 27 A A A Frequencies -- 1411.8317 1414.3928 1575.2310 Red. masses -- 1.3657 1.9614 1.4007 Frc consts -- 1.6038 2.3119 2.0478 IR Inten -- 0.0010 1.1723 4.9202 Raman Activ -- 26.1026 0.0220 0.0000 Depolar (P) -- 0.7500 0.7500 0.6316 Depolar (U) -- 0.8571 0.8571 0.7742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 6 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 14 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9465 1677.6821 1679.4433 Red. masses -- 1.2440 1.4323 1.2232 Frc consts -- 1.8903 2.3753 2.0327 IR Inten -- 0.0000 0.1972 11.5246 Raman Activ -- 18.3397 0.0007 0.0008 Depolar (P) -- 0.7500 0.7497 0.7467 Depolar (U) -- 0.8571 0.8569 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 4 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 12 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.01 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6813 1732.0253 3299.2323 Red. masses -- 1.2186 2.5177 1.0604 Frc consts -- 2.0281 4.4501 6.8008 IR Inten -- 0.0006 0.0000 18.7187 Raman Activ -- 18.7430 3.3585 0.6519 Depolar (P) -- 0.7470 0.7500 0.7487 Depolar (U) -- 0.8552 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 -0.01 0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.12 -0.36 0.18 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.29 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.10 0.28 0.15 8 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.22 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 12 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.12 0.35 0.18 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.29 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.10 -0.28 0.14 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.22 34 35 36 A A A Frequencies -- 3299.7456 3304.0289 3306.0994 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7930 6.8397 6.8075 IR Inten -- 0.2526 0.0254 42.1297 Raman Activ -- 48.0575 148.7570 0.0762 Depolar (P) -- 0.7500 0.2696 0.3645 Depolar (U) -- 0.8571 0.4247 0.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.10 0.28 -0.15 -0.10 0.30 -0.16 0.11 -0.30 0.16 5 1 0.05 0.01 0.29 0.04 0.01 0.24 -0.05 -0.02 -0.33 6 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 0.01 7 1 0.12 0.36 0.19 -0.10 -0.28 -0.15 -0.11 -0.32 -0.17 8 1 -0.06 0.01 -0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.10 -0.28 -0.15 0.10 0.30 0.16 -0.11 -0.30 -0.16 13 1 0.05 -0.01 0.29 -0.04 0.01 -0.24 0.05 -0.01 0.33 14 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 15 1 0.12 -0.35 0.19 0.10 -0.29 0.15 0.11 -0.32 0.17 16 1 -0.06 -0.01 -0.35 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.9305 3319.5145 3372.6050 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4698 IR Inten -- 26.5903 0.0033 6.2327 Raman Activ -- 0.0386 320.2644 0.0239 Depolar (P) -- 0.1239 0.1411 0.6347 Depolar (U) -- 0.2206 0.2473 0.7765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 4 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 5 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.37 6 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 7 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 10 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 12 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 13 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 14 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 16 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 40 41 42 A A A Frequencies -- 3378.2331 3378.5911 3383.1060 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4893 7.5000 IR Inten -- 0.0016 0.0102 43.2459 Raman Activ -- 124.7027 93.1740 0.0209 Depolar (P) -- 0.6441 0.7500 0.7450 Depolar (U) -- 0.7835 0.8571 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 -0.28 0.14 0.10 -0.28 0.13 -0.09 0.26 -0.13 5 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 0.29 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 12 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.36 -0.05 -0.03 -0.37 -0.06 -0.03 -0.37 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.11511 447.52951 730.26740 X 0.99990 -0.00047 0.01383 Y 0.00047 1.00000 0.00001 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19354 0.11861 Rotational constants (GHZ): 4.59087 4.03268 2.47134 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.2 (Joules/Mol) 95.77084 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.38 603.00 607.27 715.23 (Kelvin) 759.84 826.97 1260.54 1261.18 1302.13 1308.75 1466.30 1564.27 1578.56 1593.27 1633.57 1636.10 1675.93 1757.96 1794.39 1822.87 1967.94 2002.12 2031.31 2034.99 2266.40 2310.60 2413.81 2416.34 2418.12 2491.99 4746.85 4747.59 4753.75 4756.73 4772.32 4776.03 4852.42 4860.52 4861.03 4867.53 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815723D-57 -57.088457 -131.451031 Total V=0 0.129412D+14 13.111974 30.191437 Vib (Bot) 0.217514D-69 -69.662513 -160.403864 Vib (Bot) 1 0.948054D+00 -0.023167 -0.053344 Vib (Bot) 2 0.451791D+00 -0.345062 -0.794536 Vib (Bot) 3 0.419251D+00 -0.377526 -0.869285 Vib (Bot) 4 0.415352D+00 -0.381584 -0.878630 Vib (Bot) 5 0.331463D+00 -0.479564 -1.104238 Vib (Bot) 6 0.303361D+00 -0.518040 -1.192831 Vib (Bot) 7 0.266504D+00 -0.574296 -1.322365 Vib (V=0) 0.345079D+01 0.537919 1.238604 Vib (V=0) 1 0.157182D+01 0.196404 0.452237 Vib (V=0) 2 0.117388D+01 0.069624 0.160315 Vib (V=0) 3 0.115251D+01 0.061645 0.141944 Vib (V=0) 4 0.115001D+01 0.060703 0.139773 Vib (V=0) 5 0.109989D+01 0.041349 0.095210 Vib (V=0) 6 0.108483D+01 0.035362 0.081425 Vib (V=0) 7 0.106659D+01 0.027998 0.064467 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128309D+06 5.108258 11.762199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051453 -0.000021616 -0.000002169 2 6 -0.000031703 0.000057892 0.000047357 3 6 0.000028692 -0.000026272 -0.000011319 4 1 0.000021173 0.000011861 0.000016859 5 1 -0.000034507 -0.000012290 -0.000016681 6 1 0.000009312 -0.000002116 0.000006040 7 1 0.000025081 -0.000016485 0.000014789 8 1 -0.000023242 -0.000004575 -0.000000412 9 6 -0.000046513 0.000003118 0.000024599 10 6 0.000002979 0.000075309 -0.000061130 11 6 -0.000021823 -0.000014094 -0.000006287 12 1 0.000007495 0.000001276 -0.000014607 13 1 0.000027700 -0.000013893 0.000009764 14 1 -0.000012209 -0.000006847 -0.000000919 15 1 -0.000004701 -0.000007845 -0.000003065 16 1 0.000000813 -0.000023423 -0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075309 RMS 0.000025309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047736 RMS 0.000014076 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 --- -0.06240 0.00599 0.00965 0.01193 0.01323 Eigenvalues --- 0.01573 0.01931 0.02571 0.02659 0.03263 Eigenvalues --- 0.03456 0.03675 0.04929 0.05375 0.06025 Eigenvalues --- 0.06324 0.06663 0.06824 0.07270 0.08295 Eigenvalues --- 0.08636 0.09160 0.09744 0.12590 0.13758 Eigenvalues --- 0.14176 0.16946 0.17202 0.29890 0.33970 Eigenvalues --- 0.36127 0.37537 0.38734 0.38943 0.39182 Eigenvalues --- 0.39199 0.39389 0.39673 0.39829 0.45611 Eigenvalues --- 0.51535 0.54447 Eigenvectors required to have negative eigenvalues: R10 R4 D9 A22 A8 1 -0.55831 0.40198 -0.15241 -0.14893 -0.14413 R16 R6 R13 R1 D35 1 0.14405 0.14379 -0.14024 -0.13910 -0.13599 Angle between quadratic step and forces= 60.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036505 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 R4 3.81890 -0.00003 0.00000 -0.00084 -0.00084 3.81806 R5 4.52070 0.00001 0.00000 0.00000 0.00000 4.52070 R6 2.62520 0.00003 0.00000 0.00014 0.00014 2.62534 R7 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R10 3.81890 -0.00003 0.00000 -0.00084 -0.00084 3.81806 R11 4.52048 0.00000 0.00000 0.00022 0.00022 4.52070 R12 4.80975 0.00001 0.00000 0.00086 0.00086 4.81061 R13 2.62541 -0.00005 0.00000 -0.00008 -0.00008 2.62534 R14 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R15 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.62522 0.00003 0.00000 0.00012 0.00012 2.62534 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R19 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 A1 2.07691 0.00002 0.00000 0.00017 0.00017 2.07708 A2 2.07499 -0.00002 0.00000 -0.00024 -0.00024 2.07474 A3 1.77755 0.00000 0.00000 0.00007 0.00007 1.77762 A4 1.57967 0.00000 0.00000 -0.00013 -0.00013 1.57954 A5 1.98663 -0.00001 0.00000 -0.00012 -0.00012 1.98651 A6 1.75558 -0.00002 0.00000 -0.00029 -0.00029 1.75528 A7 1.49301 0.00000 0.00000 -0.00003 -0.00003 1.49297 A8 2.14033 0.00002 0.00000 0.00059 0.00059 2.14092 A9 2.10321 0.00001 0.00000 -0.00006 -0.00006 2.10314 A10 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A11 2.06293 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A12 2.07696 0.00003 0.00000 0.00012 0.00012 2.07707 A13 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A14 1.77746 -0.00001 0.00000 0.00016 0.00016 1.77762 A15 1.98668 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A16 1.75556 -0.00002 0.00000 -0.00027 -0.00027 1.75528 A17 1.68279 0.00003 0.00000 0.00037 0.00037 1.68316 A18 1.27517 -0.00002 0.00000 -0.00066 -0.00066 1.27451 A19 1.77771 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A20 1.75516 0.00000 0.00000 0.00013 0.00013 1.75528 A21 1.57976 0.00000 0.00000 -0.00023 -0.00023 1.57954 A22 2.14050 0.00002 0.00000 0.00042 0.00042 2.14092 A23 2.07700 0.00001 0.00000 0.00008 0.00008 2.07707 A24 2.07498 -0.00003 0.00000 -0.00024 -0.00024 2.07474 A25 1.98661 0.00001 0.00000 -0.00010 -0.00010 1.98651 A26 2.10305 0.00003 0.00000 0.00009 0.00009 2.10314 A27 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A28 2.06303 -0.00002 0.00000 -0.00020 -0.00020 2.06283 A29 1.77744 -0.00001 0.00000 0.00018 0.00018 1.77762 A30 1.75529 -0.00001 0.00000 0.00000 0.00000 1.75528 A31 1.68306 0.00001 0.00000 0.00010 0.00010 1.68316 A32 2.07718 0.00001 0.00000 -0.00011 -0.00011 2.07707 A33 2.07461 0.00000 0.00000 0.00013 0.00013 2.07474 A34 1.98670 -0.00001 0.00000 -0.00019 -0.00019 1.98651 D1 3.10287 -0.00001 0.00000 -0.00019 -0.00019 3.10268 D2 0.31506 0.00000 0.00000 0.00050 0.00050 0.31556 D3 -0.62444 -0.00002 0.00000 -0.00059 -0.00059 -0.62503 D4 2.87093 -0.00001 0.00000 0.00010 0.00010 2.87103 D5 1.19482 0.00001 0.00000 0.00005 0.00005 1.19487 D6 -1.59298 0.00001 0.00000 0.00074 0.00074 -1.59224 D7 1.61611 0.00000 0.00000 -0.00007 -0.00007 1.61604 D8 -1.17170 0.00001 0.00000 0.00062 0.00062 -1.17108 D9 2.24396 0.00001 0.00000 0.00050 0.00050 2.24446 D10 -1.45452 0.00001 0.00000 0.00022 0.00022 -1.45430 D11 0.29918 0.00001 0.00000 0.00042 0.00042 0.29960 D12 -0.95912 0.00001 0.00000 -0.00038 -0.00038 -0.95950 D13 -3.10406 0.00001 0.00000 -0.00048 -0.00048 -3.10453 D14 -3.10405 0.00000 0.00000 -0.00048 -0.00048 -3.10453 D15 1.03420 -0.00001 0.00000 -0.00058 -0.00058 1.03362 D16 -3.10324 0.00001 0.00000 0.00055 0.00055 -3.10268 D17 0.62414 0.00001 0.00000 0.00089 0.00089 0.62503 D18 -1.19525 -0.00001 0.00000 0.00038 0.00038 -1.19487 D19 -0.31544 0.00001 0.00000 -0.00012 -0.00012 -0.31556 D20 -2.87125 0.00000 0.00000 0.00021 0.00021 -2.87103 D21 1.59254 -0.00002 0.00000 -0.00030 -0.00030 1.59224 D22 0.96004 -0.00002 0.00000 -0.00054 -0.00054 0.95950 D23 3.10513 -0.00001 0.00000 -0.00060 -0.00060 3.10453 D24 -1.15763 -0.00002 0.00000 -0.00076 -0.00076 -1.15839 D25 3.10499 0.00000 0.00000 -0.00046 -0.00046 3.10453 D26 -1.03310 0.00001 0.00000 -0.00051 -0.00051 -1.03362 D27 0.98732 0.00000 0.00000 -0.00068 -0.00068 0.98664 D28 -1.15780 -0.00001 0.00000 -0.00059 -0.00059 -1.15839 D29 0.98729 0.00000 0.00000 -0.00065 -0.00065 0.98664 D30 3.00771 -0.00001 0.00000 -0.00081 -0.00081 3.00690 D31 1.19488 0.00000 0.00000 -0.00001 -0.00001 1.19487 D32 -1.59272 0.00001 0.00000 0.00048 0.00048 -1.59224 D33 1.61618 0.00000 0.00000 -0.00014 -0.00014 1.61604 D34 -1.17142 0.00000 0.00000 0.00034 0.00034 -1.17108 D35 3.10256 0.00000 0.00000 0.00013 0.00013 3.10268 D36 0.31495 0.00001 0.00000 0.00061 0.00061 0.31556 D37 -0.62464 -0.00001 0.00000 -0.00039 -0.00039 -0.62503 D38 2.87094 -0.00001 0.00000 0.00010 0.00010 2.87103 D39 -1.19522 -0.00001 0.00000 0.00034 0.00034 -1.19487 D40 -3.10296 0.00000 0.00000 0.00027 0.00027 -3.10268 D41 0.62440 -0.00001 0.00000 0.00063 0.00063 0.62503 D42 1.59235 -0.00001 0.00000 -0.00011 -0.00011 1.59224 D43 -0.31539 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D44 -2.87121 0.00000 0.00000 0.00018 0.00018 -2.87103 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.244644D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3923 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R8 R(3,7) 1.076 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,11) 2.0209 -DE/DX = 0.0 ! ! R11 R(5,9) 2.3921 -DE/DX = 0.0 ! ! R12 R(5,12) 2.5452 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,12) 1.076 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(11,15) 1.076 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.998 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.888 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8461 -DE/DX = 0.0 ! ! A4 A(2,1,13) 90.5083 -DE/DX = 0.0 ! ! A5 A(4,1,5) 113.8258 -DE/DX = 0.0 ! ! A6 A(4,1,9) 100.5872 -DE/DX = 0.0 ! ! A7 A(4,1,13) 85.543 -DE/DX = 0.0 ! ! A8 A(5,1,13) 122.6319 -DE/DX = 0.0 ! ! A9 A(1,2,3) 120.5049 -DE/DX = 0.0 ! ! A10 A(1,2,6) 118.1938 -DE/DX = 0.0 ! ! A11 A(3,2,6) 118.1974 -DE/DX = 0.0 ! ! A12 A(2,3,7) 119.0009 -DE/DX = 0.0 ! ! A13 A(2,3,8) 118.8802 -DE/DX = 0.0 ! ! A14 A(2,3,11) 101.8409 -DE/DX = 0.0 ! ! A15 A(7,3,8) 113.8282 -DE/DX = 0.0 ! ! A16 A(7,3,11) 100.5859 -DE/DX = 0.0 ! ! A17 A(8,3,11) 96.4167 -DE/DX = 0.0 ! ! A18 A(1,5,12) 73.0618 -DE/DX = 0.0 ! ! A19 A(1,9,10) 101.8551 -DE/DX = 0.0 ! ! A20 A(1,9,12) 100.563 -DE/DX = 0.0 ! ! A21 A(5,9,10) 90.5137 -DE/DX = 0.0 ! ! A22 A(5,9,13) 122.6415 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0033 -DE/DX = 0.0 ! ! A24 A(10,9,13) 118.8879 -DE/DX = 0.0 ! ! A25 A(12,9,13) 113.8244 -DE/DX = 0.0 ! ! A26 A(9,10,11) 120.496 -DE/DX = 0.0 ! ! A27 A(9,10,14) 118.1929 -DE/DX = 0.0 ! ! A28 A(11,10,14) 118.2031 -DE/DX = 0.0 ! ! A29 A(3,11,10) 101.8399 -DE/DX = 0.0 ! ! A30 A(3,11,15) 100.5706 -DE/DX = 0.0 ! ! A31 A(3,11,16) 96.432 -DE/DX = 0.0 ! ! A32 A(10,11,15) 119.0139 -DE/DX = 0.0 ! ! A33 A(10,11,16) 118.8665 -DE/DX = 0.0 ! ! A34 A(15,11,16) 113.8294 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 177.7815 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 18.0518 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -35.7779 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 164.4924 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 68.4584 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.2712 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 92.5962 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -67.1334 -DE/DX = 0.0 ! ! D9 D(2,1,5,12) 128.5695 -DE/DX = 0.0 ! ! D10 D(4,1,5,12) -83.3377 -DE/DX = 0.0 ! ! D11 D(13,1,5,12) 17.1418 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) -54.9535 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.8493 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8492 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 59.255 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -177.8023 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 35.7607 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -68.4831 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) -18.0734 -DE/DX = 0.0 ! ! D20 D(6,2,3,8) -164.5104 -DE/DX = 0.0 ! ! D21 D(6,2,3,11) 91.2459 -DE/DX = 0.0 ! ! D22 D(2,3,11,10) 55.0064 -DE/DX = 0.0 ! ! D23 D(2,3,11,15) 177.9109 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -66.3274 -DE/DX = 0.0 ! ! D25 D(7,3,11,10) 177.9029 -DE/DX = 0.0 ! ! D26 D(7,3,11,15) -59.1925 -DE/DX = 0.0 ! ! D27 D(7,3,11,16) 56.5692 -DE/DX = 0.0 ! ! D28 D(8,3,11,10) -66.3372 -DE/DX = 0.0 ! ! D29 D(8,3,11,15) 56.5673 -DE/DX = 0.0 ! ! D30 D(8,3,11,16) 172.329 -DE/DX = 0.0 ! ! D31 D(1,9,10,11) 68.4616 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -91.2564 -DE/DX = 0.0 ! ! D33 D(5,9,10,11) 92.6004 -DE/DX = 0.0 ! ! D34 D(5,9,10,14) -67.1176 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 177.7635 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 18.0455 -DE/DX = 0.0 ! ! D37 D(13,9,10,11) -35.7894 -DE/DX = 0.0 ! ! D38 D(13,9,10,14) 164.4926 -DE/DX = 0.0 ! ! D39 D(9,10,11,3) -68.481 -DE/DX = 0.0 ! ! D40 D(9,10,11,15) -177.7864 -DE/DX = 0.0 ! ! D41 D(9,10,11,16) 35.7756 -DE/DX = 0.0 ! ! D42 D(14,10,11,3) 91.235 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -18.0704 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) -164.5084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|BB1413|15-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-3.167510443,0.7171043316,0.0787027704|C,-3.4 405361192,-0.5191094699,-0.4934136377|C,-3.2490888326,-1.689037509,0.2 307975106|H,-3.2900214465,1.6055155909,-0.5158371179|H,-3.3725316341,0 .8622312791,1.1231637054|H,-3.4765872328,-0.5857063922,-1.5665970176|H ,-3.4340900718,-2.6348920609,-0.2476144587|H,-3.4587440597,-1.68723254 55,1.2843590437|C,-1.1547227696,0.6595491253,0.2499149311|C,-0.9632003 009,-0.5106903328,0.9738188331|C,-1.2362290667,-1.7465782196,0.4011698 522|H,-0.9703707003,1.6053138838,0.7287780894|H,-0.9446749033,0.658346 0208,-0.8035815853|H,-0.9273259647,-0.4443662931,2.0470182662|H,-1.113 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:32:19 2015.